diff --git a/README.md b/README.md index 3996fef1..def677b5 100644 --- a/README.md +++ b/README.md @@ -30,7 +30,7 @@ TorchRef is a crystallographic refinement package built entirely on PyTorch. Aut *Refinement of Phaser-placed AlphaFold models against experimental data, on a conserved set of 723 PDB structures (1.40–3.00 Å). All engines start from the same placed models and are scored by one common validator (PHENIX).* -**(A)** R-work and R-free per engine. Median R-free 0.3197 (TorchRef), 0.3165 (PHENIX), 0.3136 (REFMAC5); paired median difference, TorchRef minus reference, +0.0006 against PHENIX and +0.0047 against REFMAC. **(B)** Geometry RMS Z against REFMAC restraints, ideal 1.0: bond 0.58 (REFMAC 0.58, PHENIX 0.83), main-chain B 1.56 (REFMAC 0.90, PHENIX 1.03). **(C)** Wall-clock runtime per structure on 4 CPU cores: median 0.77 min (REFMAC 0.25, PHENIX 3.09). **(D)** Fraction of the total R-free improvement reached per macrocycle. +**(A)** R-work and R-free per engine. Median R-free 0.3189 (TorchRef), 0.3164 (PHENIX), 0.3136 (REFMAC5); paired median difference, TorchRef minus reference, +0.0008 against PHENIX and +0.0047 against REFMAC. **(B)** Geometry RMS Z against REFMAC restraints, ideal 1.0: bond 0.58 (REFMAC 0.58, PHENIX 0.83), main-chain B 1.55 (REFMAC 0.90, PHENIX 1.03). **(C)** Wall-clock runtime per structure on 4 CPU cores: median 0.77 min (REFMAC 0.25, PHENIX 3.09). **(D)** Fraction of the total R-free improvement reached per macrocycle. ## Key Features diff --git a/docs/changelog.rst b/docs/changelog.rst index a19e36a1..30fcbb07 100644 --- a/docs/changelog.rst +++ b/docs/changelog.rst @@ -2,6 +2,23 @@ Changelog ========= +Version 0.6.4 +---------- +- Fixed the bulk-solvent ``F_sol`` staying at the starting model's mask for every refinement macrocycle +- Fixed restraint dictionaries defining several compounds yielding restraints for only one of them +- Fixed chirality restraints being dropped for the ``positiv``/``negativ`` spellings used by the CCP4 library +- Compounds that come back with no bond restraints are now reported +- Fixed written phases (``PH-model``, ``PHWT``, ``PHDELWT``) being negated for reflections whose input Miller indices lay outside the CCP4 ASU +- Reflections remapped to the CCP4 ASU on load are now reported +- Switched the scaler's default scale-fit objective from ``nll`` to unit-weight ``ls`` +- Replaced the per-bin ``log_scale`` with a Chebyshev polynomial ``c_iso`` in sin(theta)/lambda +- Replaced the solvent Debye-Waller factor with ``k_sol exp(-ln2 (ss/ss_half)^n)``, merged sigmoid exponential form +- Fixed the solvent-mask candidate enumeration, which missed voxels near the atom's grid node +- Removed the solvent-mask Gaussian smoothing +- Fixed the scale fit's float64 normalisation constant, which broke MPS +- Batched direct summation now returns ``dtypes.complex`` instead of always ``complex128`` + + Version 0.6.3 ------------- - Fixed peptide-linked residues keeping their free-amino-acid restraint angles diff --git a/paper/FIGURE_MEDIANS.md b/paper/FIGURE_MEDIANS.md index efab0c99..1b20a2be 100644 --- a/paper/FIGURE_MEDIANS.md +++ b/paper/FIGURE_MEDIANS.md @@ -2,45 +2,45 @@ Auto-generated by `analysis/summarize_medians.py` from the metrics CSVs; numbers match the plotted figures. TorchRef = canonical arm `torchref` (xray 1 / geometry 0.2 / adp 0.02). -## Figure 2A — R-factors (PHENIX-validated) (conserved set, n=723) +## Figure 2A — R-factors (PHENIX-validated) (conserved set, n=725) | Model | median R-work | median R-free | n | |---|---|---|---| -| AlphaFold (start) | 0.4079 | 0.4084 | 723 | -| Refmac | 0.2726 | 0.3136 | 723 | -| PHENIX | 0.2745 | 0.3165 | 723 | -| TorchRef | 0.2757 | 0.3197 | 723 | +| AlphaFold (start) | 0.4078 | 0.4083 | 725 | +| Refmac | 0.2719 | 0.3135 | 725 | +| PHENIX | 0.2744 | 0.3161 | 725 | +| TorchRef | 0.2695 | 0.3165 | 725 | -## Figure 2A — paired ΔR-free, TorchRef − reference (conserved set, n=723) +## Figure 2A — paired ΔR-free, TorchRef − reference (conserved set, n=725) Median of the per-structure differences (negative = TorchRef better), with a 10 000-sample bootstrap CI on that median and a Wilcoxon signed-rank p. `Δ of medians` is the difference of the two medians in the table above, shown for contrast: it is *not* the paired statistic and can differ in sign. | Reference | metric | n | median Δ (paired) | 95% CI | Wilcoxon p | TorchRef better / worse | Δ of medians | |---|---|---|---|---|---|---|---| -| Refmac | R-free | 723 | +0.0047 | [+0.0040, +0.0056] | 6.81e-27 | 226 / 497 | +0.0061 | -| Refmac | R-work | 723 | +0.0026 | [+0.0017, +0.0035] | 1.93e-16 | 288 / 433 | +0.0031 | -| PHENIX | R-free | 723 | +0.0006 | [-0.0001, +0.0015] | 5.39e-02 | 336 / 382 | +0.0032 | -| PHENIX | R-work | 723 | +0.0005 | [-0.0008, +0.0020] | 1.54e-05 | 347 / 374 | +0.0012 | +| Refmac | R-free | 725 | +0.0030 | [+0.0021, +0.0039] | 1.58e-14 | 266 / 452 | +0.0030 | +| Refmac | R-work | 725 | -0.0017 | [-0.0027, -0.0010] | 2.02e-01 | 411 / 308 | -0.0024 | +| PHENIX | R-free | 725 | -0.0010 | [-0.0018, -0.0004] | 7.91e-04 | 398 / 320 | +0.0004 | +| PHENIX | R-work | 725 | -0.0044 | [-0.0054, -0.0033] | 5.14e-07 | 460 / 264 | -0.0049 | -## Figure 2B — geometry RMSZ (median; ideal = 1.0) (conserved set, n=723) +## Figure 2B — geometry RMSZ (median; ideal = 1.0) (conserved set, n=725) | Model | Bond RMSZ | Angle RMSZ | Chiral RMSZ | MC B-factor RMSZ | n | |---|---|---|---|---|---| -| Refmac | 0.58 | 0.95 | 0.54 | 0.90 | 723 | -| PHENIX | 0.83 | 0.92 | 0.35 | 1.03 | 723 | -| TorchRef | 0.58 | 0.96 | 0.57 | 1.56 | 723 | +| Refmac | 0.58 | 0.95 | 0.54 | 0.90 | 725 | +| PHENIX | 0.83 | 0.92 | 0.35 | 1.03 | 725 | +| TorchRef | 0.58 | 0.99 | 0.60 | 1.55 | 725 | -## Figure 2C — wall-clock runtime (conserved set, n=723) +## Figure 2C — wall-clock runtime (conserved set, n=725) | Engine | median runtime (min) | n | |---|---|---| -| Refmac | 0.25 | 723 | +| Refmac | 0.25 | 725 | | TorchRef | 0.77 | 723 | -| PHENIX | 3.09 | 723 | +| PHENIX | 3.09 | 725 | TorchRef vs Refmac: 3.1× slower; TorchRef vs PHENIX: 4.0× faster. -## Figure 2 — run accounting (N=767 candidates; conserved set n=723) +## Figure 2 — run accounting (N=767 candidates; conserved set n=725) Each engine refined the same set of Phaser-placed AlphaFold models. *Validated* = produced a PHENIX-scored R-factor; the headline medians use the conserved intersection where all four engines validated. @@ -49,7 +49,7 @@ Each engine refined the same set of Phaser-placed AlphaFold models. *Validated* | AlphaFold (start) | 759 | 8 | 767 | | Refmac | 760 | 7 | 767 | | PHENIX | 734 | 33 | 767 | -| TorchRef | 748 | 19 | 767 | +| TorchRef | 750 | 17 | 767 | ### Failure reasons (grouped) @@ -62,8 +62,8 @@ Each engine refined the same set of Phaser-placed AlphaFold models. *Validated* - 5 × refine: phenix.refine crash: special-position pathology - 1 × refine: phenix.refine transient error - 1 × refine: phenix.refine: incompatible data flags (Friedel mismatch) -- **TorchRef** — 19 failed - - 11 × refine: TorchRef OOM at 8 GB (large structure) +- **TorchRef** — 17 failed + - 9 × refine: TorchRef OOM at 8 GB (large structure) - 8 × scoring: PHENIX validator fails (special-position pathology) Most failures trace to a **special-position pathology** in some placed AF models: it breaks the uniform PHENIX scorer (so the structure is unscoreable for *every* engine) and makes phenix.refine itself abort, while REFMAC and TorchRef refine it without error. TorchRef's only engine-side failures are OOMs at the 8 GB job limit (large structures; would pass at 16 GB); REFMAC had zero refinement failures. @@ -82,21 +82,21 @@ The reference CPU is stated because it sets this number: `cpu_xeon6230R` (Cascad ## Extended Figure 2 — R-factor gap (TorchRef − reference, PHENIX-scored) -n = 723 structures, resolution 1.40–3.00 Å. +n = 725 structures, resolution 1.40–3.00 Å. | Reference | median ΔR-work (pp) | median ΔR-free (pp) | |---|---|---| -| PHENIX | +0.05 | +0.06 | -| REFMAC | +0.26 | +0.47 | +| PHENIX | -0.44 | -0.10 | +| REFMAC | -0.17 | +0.30 | ## Extended Figure 3 — scorer-consistency matrix (median R-free) | Model | by REFMAC | by PHENIX | by TorchRef | n(paired) | |---|---|---|---|---| -| Refmac | 0.3202 | 0.3130 | 0.3243 | 760 | -| PHENIX | 0.3247 | 0.3161 | 0.3304 | 734 | -| TorchRef | 0.3262 | 0.3201 | 0.3334 | 748 | -| AlphaFold (start) | 0.4158 | 0.4081 | 0.4308 | 759 | +| Refmac | 0.3202 | 0.3130 | 0.3133 | 760 | +| PHENIX | 0.3247 | 0.3156 | 0.3180 | 734 | +| TorchRef | 0.3234 | 0.3170 | 0.3175 | 750 | +| AlphaFold (start) | 0.4159 | 0.4081 | 0.4105 | 757 | ## Extended Figure 1 — weight landscape, locked-default cell @@ -104,12 +104,12 @@ Cell geometry=0.215, adp=0.0215 (n=47 structures). NB: the weight screen runs on | metric | median | |---|---| -| Bond RMSZ | 0.5455 | -| Angle RMSZ | 0.9186 | -| MC B-factor RMSZ | 1.6754 | -| R-work | 0.2622 | -| R-free | 0.3039 | -| R-free − R-work gap | 0.0377 | +| Bond RMSZ | 0.5833 | +| Angle RMSZ | 0.9572 | +| MC B-factor RMSZ | 1.6836 | +| R-work | 0.2513 | +| R-free | 0.2985 | +| R-free − R-work gap | 0.0421 | ## Extended Figure 4 — single-core runtime (Fig 2c at 1 CPU core) diff --git a/paper/README.md b/paper/README.md index b10c941c..a275d607 100644 --- a/paper/README.md +++ b/paper/README.md @@ -18,36 +18,38 @@ The `paper/` directory expects two data sources linked as: ``` paper/ ├── data -> ../scientific_testing/data # ~1000 benchmark structures -│ └── {CODE}/{CODE}.mtz, {CODE}_shaken.pdb, ... +│ └── {CODE}/{CODE}.mtz, {CODE}.pdb, ... # reflections + deposited model ├── phenix_refinements -> .../refinements # PHENIX comparison results │ └── {CODE}/{CODE}_refined_001.pdb, .log, ... ``` -**For reviewers:** if cloning fresh, create the data directory and populate it: +Figure 2 refines **Phaser-placed AlphaFold models**, not the deposited or perturbed +coordinates: its starting models are `figure2_alphafold_start/placed/{CODE}_af.pdb`, and the +structure set is the MR-solved subset recorded in `figure2_alphafold_start/mr_status.csv` +(`solved == 1`, n = 767). Those placed models plus `manifest.json` / `mr_status.csv` are +*inputs* — produced once by the molecular-replacement pipeline in +`figure2_alphafold_start/` (`fetch_alphafold.py` → `prepare_search_model.py` → +`run_mr_one.sh` → `collect_mr_status.py`) and reused by every arm thereafter. -```bash -cd paper/ +## Figures -# Step 1: Download 1000 structures (PDB + structure factors) -python figure2_validation/scripts/get_pdb_and_data_files.py -python figure2_validation/scripts/download_pdb_files.py +Every `plot_*.py` also writes per-panel **source data** to `source_data/` as it renders — one +CSV holding the values that panel draws, after all filtering and derivation. See +[`source_data/README.md`](source_data/README.md) for the file list, units and caveats. There is +no separate export step: re-render a figure and its CSVs update with it. -# Step 2: Prepare input data -python figure2_validation/scripts/make_standardized_mtzs.py # CIF → MTZ -python figure2_validation/scripts/convert_cifx.py # CIF → PDB -python figure2_validation/scripts/shake_cifs.py # Shake coordinates + B-factors +### Figure 2: AlphaFold-start Benchmark +**Location:** `figure2_alphafold_start/` -# Step 3: Create the data symlink (or copy) -ln -s ../scientific_testing/data data -``` +TorchRef vs REFMAC5 vs phenix.refine, all four models (including the AlphaFold starting +point) scored by the same independent validator, `phenix.model_vs_data`. Panels: A +R-work/R-free, B geometry RMSZ, C wall-clock, D convergence. -## Figures - -### Figure 2: Validation Benchmark -**Location:** `figure2_validation/` - -Comparison of TorchRef vs PHENIX refinement across ~1000 PDB structures. -See `figure2_validation/README.md` for the full reproduction pipeline. +Submit the three arms with `analysis/submit_fig2_arms.py`, which emits each structure's +arms adjacently on one pinned CPU model — Panel C compares wall-clock across engines, so +submitting one engine at a time confounds engine identity with cluster-load window. Then +`run_af_pipeline.py validate` (REFMAC 0-cycle), the two scoring sweeps, and +`analysis/aggregate_figure_metrics.py`; render with `plot_figure_af.py`. ### Figure 3: Performance Benchmarks **Location:** `figure3_performance/` @@ -72,6 +74,43 @@ All input data and refinement outputs included in the directory. | ExtFig 1 | AF-start loss-weight landscape (10×10 geometry×adp grid) | Plotting only — uses `figure2_alphafold_start/runs/metrics/weight_grid.csv` | | ExtFig 2 | R-factor gap vs resolution (TorchRef − PHENIX & − REFMAC, AF-start, PHENIX-scored) | Plotting only — uses `figure2_alphafold_start/runs/metrics/fig_crossscore.csv` | | ExtFig 3 | R-factor scorer consistency (REFMAC / PHENIX / TorchRef cross-scoring) | Plotting only — uses `figure2_alphafold_start/runs/metrics/fig_crossscore.csv` | -| ExtFig 4 | F_calc splatting optimization breakdown (1DAW) | Requires CPU + GPU benchmarking | +| ExtFig 4 | Single-core wall-clock runtime, 3 engines (reproduces Fig 2c at 1 CPU core, AF-start, n=715) | Requires re-running all three engines — `exF4/submit_singlecore.py` (2145 cells) then `aggregate_singlecore.py` | +| ExtFig 5 | X-ray target-mode comparison (`ml` / `ml_noalpha` / `ml_full` / `nll_beta`, AF-start, PHENIX-scored) | Plotting only — uses `figure2_alphafold_start/runs/metrics/mode_*.csv` | See `extended_figures/instructions.md` for the design document. + +### ExtFig 5: reproducing the target-mode comparison + +Answers the reviewer question "does the choice of maximum-likelihood variant matter?" Reuses +Figure 2's exact 2×2 layout via `plot_figure_af.py --prefix/--engines`, so the two figures are +directly comparable — same scorer (`phenix.model_vs_data`), same conserved-set discipline. + +The `ml` cell **is** Figure 2's `torchref` arm; only the other three are extra runs. + +```bash +cd paper/figure2_alphafold_start +for m in ml_noalpha nll_beta; do + ../../.dev/bin/python analysis/submit_local_arm.py --arm mode_$m --xray-mode $m +done +# ml_full costs ~4x per gradient (32-node quadrature) +../../.dev/bin/python analysis/submit_local_arm.py --arm mode_ml_full --xray-mode ml_full \ + --partition day --time 04:00:00 --mem 16G + +# PHENIX-score the new arms (resume-safe; only the missing tasks are emitted) +../../.dev/bin/python analysis/build_crossscore_worklist.py \ + --arm ml_noalpha=mode_ml_noalpha --arm ml_full=mode_ml_full --arm nll_beta=mode_nll_beta +sbatch --array=1-N%60 analysis/crossscore_array.sh + +../../.dev/bin/python analysis/aggregate_figure_metrics.py --prefix mode \ + --arm ml=torchref:torchref --arm ml_noalpha=mode_ml_noalpha:torchref \ + --arm ml_full=mode_ml_full:torchref --arm nll_beta=mode_nll_beta:torchref + +../../.dev/bin/python plot_figure_af.py --prefix mode \ + -o ../extended_figures/exF5/output/extended_figure5.png \ + --engines ml_noalpha=ml_noalpha:#2166ac ml=ml:#b2182b \ + ml_full=ml_full:#762a83 nll_beta=nll_beta:#e08214 +``` + +Before submitting anything, `../../.dev/bin/python check_submitter_flags.py` asserts every +submitter still emits flags `refine.py` accepts — a removed or renamed flag otherwise kills +several thousand jobs at argparse, one at a time. diff --git a/paper/check_submitter_flags.py b/paper/check_submitter_flags.py new file mode 100644 index 00000000..542f3f9f --- /dev/null +++ b/paper/check_submitter_flags.py @@ -0,0 +1,403 @@ +#!/usr/bin/env python3 +"""Assert every benchmark submitter still emits flags its runner accepts. + +The submitters paste command-line flags into sbatch script bodies **as text**. Nothing +connects that text to the parser on the other end, so a renamed or removed flag goes stale +silently until a few thousand SLURM jobs each die at argparse. That is not hypothetical: the +x-ray target rework removed ``--sigma-m-scale`` and five live submitters kept passing it, so +the whole benchmark harness could not submit a single job. The same hole swallows the subtler +defect -- a flag whose *value* left ``choices`` (``--xray-mode gaussian`` after ``gaussian`` +was retired as an alias). + +This closes it, and **changes nothing under** ``torchref/``: the guard reaches into +``refine.py`` rather than asking ``refine.py`` to expose anything for it. A check that +requires editing the thing it checks is a worse check. + +Design +------ +Driven by the explicit :data:`SUBMITTERS` table rather than by grepping for anything that +looks like a command, because the submitters do not all target the same parser: +``run_warm.py`` has its own, and ``log_shapes.py`` is a ``runpy`` shim that forwards to +``refine.py`` after eating two flags of its own. A table makes that visible; a regex would +quietly validate one script against the wrong parser. + +Two levels of checking, by what the runner can hand over: + +* **full** -- the real :class:`argparse.ArgumentParser` is captured out of ``refine.main()`` + (see :func:`refine_parser`), so flag names *and* literal values are validated, ``choices`` + and ``type`` included. +* **names** -- the runner builds its parser inline and is not worth executing, so the option + strings are recovered by walking ``add_argument`` calls in the AST and only flag *names* + are checked. Weaker, and labelled as such in the output. + +Flag **values** are only ever checked where the submitter writes a literal +(``--xray-mode ml``). A value that comes from a placeholder (``{xray_mode}``, ``"$XMODE"``) is +replaced with one the parser accepts, so a placeholder can never be the reason this fails. +That split is deliberate: the campaign picks placeholder values at submit time, but a +*literal* that left ``choices`` is a bug in the file. + +The epilog examples in ``refine.py`` are checked the same way -- a documented command the +parser rejects is invisible until someone types it. + +Usage +----- + ./.dev/bin/python paper/check_submitter_flags.py # exit 1 on any failure + ./.dev/bin/python paper/check_submitter_flags.py -v # show every command checked +""" + +from __future__ import annotations + +import argparse +import ast +import re +import shlex +import sys +from pathlib import Path + +HERE = Path(__file__).resolve().parent # paper/ +REPO = HERE.parent + +sys.path.insert(0, str(REPO)) + +#: One row per submitter: the token naming the runner inside the sbatch body, and which parser +#: validates the flags. ``runner`` is a regex, and it is what makes detection unambiguous -- +#: these files also name their runner in docstrings and in keyword arguments, and only the +#: sbatch body is a command line. +#: +#: ``parser``: +#: ``("refine", None)`` -> the captured torchref.cli.refine parser [full check] +#: ``("ast", "")`` -> option strings from that file's add_argument calls +#: ``extra`` lists flags the runner consumes itself before delegating. +SUBMITTERS = [ + ("paper/figure2_alphafold_start/run_af_pipeline.py", r"\{REFINE_SCRIPT\}", ("refine", None), ()), + ("paper/figure2_alphafold_start/analysis/submit_local_arm.py", r"\{P\.REFINE_SCRIPT\}", ("refine", None), ()), + ("paper/figure2_alphafold_start/analysis/submit_weight_grid.py", r"\{P\.REFINE_SCRIPT\}", ("refine", None), ()), + ("paper/figure2_alphafold_start/analysis/submit_seeded_benchmark.py", r"\{P\.REFINE_SCRIPT\}", ("refine", None), ()), + ("paper/extended_figures/exF4/submit_singlecore.py", r"\{P\.REFINE_SCRIPT\}", ("refine", None), ()), + ("sigma_a_rework/submit_arms.py", r"\{refine\}", ("refine", None), ()), + ("sigma_a_rework/submit_arm_grid.py", r"\{refine\}", ("refine", None), ()), + ("sigma_a_rework/submit_weight_screen.py", r"\{refine\}", ("refine", None), ()), + # runpy shim over refine.py; it strips its own two flags and delegates the rest. + ("sigma_a_rework/estimator_lab/shapes_array.sh", r"log_shapes\.py", ("refine", None), + ("--shape-log", "--shape-code")), + # Own parser, in the same directory as its submitter. + ("paper/seeded_warm_corefine/submit_warm.py", r"\{RUNNER\}", + ("ast", "paper/seeded_warm_corefine/run_warm.py"), ()), +] + +#: A command line **begins** with the interpreter. Anchoring there is what separates the sbatch +#: body from prose that merely names the runner (``PYTHON, REFINE_SCRIPT, CCP4_SETUP, +#: _sbatch)``) or passes it as a keyword (``python=P.PYTHON, refine=P.REFINE_SCRIPT``) -- both +#: of which mention an interpreter *somewhere* on the line, so "appears before the runner" is +#: not enough. +RE_INTERPRETER = re.compile( + r"""^(?:\w+\s*=\s*\(?\s*)? # `body = (` -- a body built by concatenation + (?:f?["']\s*)? # the opening f-string quote + (?:\{[^{}]*PYTHON[^{}]*\} # {PYTHON} / {P.PYTHON} + |\{python\} # lowercase template field + |"?\$\{?PY\w*\}?"? # "$PY" / ${PYTHON} + |\S*/python[\d.]* # an absolute interpreter path + |python[\d.]*)\s""", + re.VERBOSE) + +#: A line of a Python body assembled by *concatenating* f-strings, e.g. +#: ``body = (f"{P.PYTHON} -u {P.REFINE_SCRIPT} \\\\\\n"`` or its last part +#: ``f" -n 10 --mode separate")``. Keyed on the **opening** quote, not on a trailing ``\\n`` +#: escape: the final part of a concatenation has no trailing newline, and missing it leaves a +#: stray ``f`` and ``)`` in the argv. A plain shell line never opens with a quote, which is +#: what makes this a safe discriminator -- stripping quote tails unconditionally would eat the +#: closing quote of ``--weights '{wjson}'``. +RE_FSTRING_PART = re.compile(r"""^\s*(?:\w+\s*=\s*\(?\s*)?f["']""") + +#: A placeholder whose value is only known at submit time: an f-string field (``{mode}``), a +#: shell variable (``$MODE`` / ``"$MODE"`` / ``${MODE}``), or a leftover ``%s``. +RE_PLACEHOLDER = re.compile(r"\{[^{}]*\}|\$\{?\w+\}?|%[sdf]") + +SENTINEL = "\x00" + + +# ── locating the invocation ─────────────────────────────────────────────────── + +def is_invocation(line: str, runner: re.Pattern) -> bool: + """True if `line` *is* a shell invocation of `runner`, not a mention of it.""" + return bool(runner.search(line)) and bool(RE_INTERPRETER.match(line.lstrip())) + + +def _command_text(line: str): + """One source line reduced to its shell-command text, plus whether it continues. + + Two spellings, both in use here, and they must be told apart. A plain shell line ends with + one backslash and is otherwise verbatim. A concatenated-f-string part opens with a quote + and carries a quote/paren/comma tail plus an escaped newline that have to come off -- but + stripping those unconditionally would eat the closing quote of ``--weights '{wjson}'`` on + a plain line and break tokenizing. + """ + s = line.rstrip("\n").rstrip() + if RE_FSTRING_PART.match(s): + s = RE_FSTRING_PART.sub("", s) # the opening quote + s = re.sub(r"""["'),]+$""", "", s).rstrip() # the closing quote / paren / comma + if s.endswith("\\n"): + s = s[:-2].rstrip() # the escaped newline + cont = s.endswith("\\") + return s.rstrip("\\").rstrip(), cont + + +def continued_block(lines, start): + """`start` plus every line the previous one continues onto.""" + out, i = [lines[start]], start + while i < len(lines) and _command_text(lines[i])[1]: + i += 1 + if i < len(lines): + out.append(lines[i]) + return out + + +def to_argv(block, runner: re.Pattern): + """Flatten an invocation block into ``(argv, literal_mask)``, blanking placeholders. + + ``literal_mask[i]`` is True when ``argv[i]`` came from the file verbatim; a placeholder + contributes ``None``. The caller needs that to know which values are worth validating. + """ + text = " ".join(_command_text(ln)[0] for ln in block) + # Everything up to and including the runner token is the interpreter + script path. + text = text[runner.search(text).end():] + # A placeholder is replaced **in place**, keeping the surrounding word intact: + # `${CODE}_af.pdb` is one path, not a sentinel plus a stray `_af.pdb` positional, and + # `'{wjson}'` keeps its balanced quotes so shlex does not choke on a field we are not + # validating anyway. + marked = RE_PLACEHOLDER.sub(f"PH{SENTINEL}", text) + try: + words = shlex.split(marked) + except ValueError as exc: + raise ValueError(f"cannot tokenize: {exc}") from exc + argv, literal = [], [] + for w in words: + argv.append(None if SENTINEL in w else w) + literal.append(SENTINEL not in w) + return argv, literal + + +# ── the two parser providers ────────────────────────────────────────────────── + +class _Captured(Exception): + def __init__(self, parser): + self.parser = parser + + +def refine_parser(): + """The real ``refine.py`` parser, captured without modifying ``refine.py``. + + ``main()`` builds its parser inline and there is no factory to import, so rather than + asking the library to export one for this script's benefit, patch ``parse_args`` to hand + the parser back and abort. ``main()`` does nothing but ``add_argument`` calls before that + point, so nothing runs and no refinement starts. + + The alternative -- re-declaring the flag surface here -- would be a second copy of exactly + the thing whose drift this script exists to detect. + """ + import torchref.cli.refine as refine + + def grab(self, *a, **kw): + raise _Captured(self) + + orig = argparse.ArgumentParser.parse_args + argparse.ArgumentParser.parse_args = grab + try: + refine.main() + except _Captured as c: + return c.parser + finally: + argparse.ArgumentParser.parse_args = orig + raise RuntimeError( + "refine.main() returned without calling parse_args -- the capture hook is stale; " + "check whether refine.py now builds its parser somewhere else.") + + +def flags_from_ast(rel): + """Option strings from a script that builds its parser inline. + + Returns a flag -> expects_a_value mapping, recovered from literal ``add_argument`` string + arguments. Names only -- no types, no choices. + """ + tree = ast.parse((REPO / rel).read_text(), filename=rel) + out = {} + for node in ast.walk(tree): + if not (isinstance(node, ast.Call) and isinstance(node.func, ast.Attribute) + and node.func.attr == "add_argument"): + continue + opts = [a.value for a in node.args + if isinstance(a, ast.Constant) and isinstance(a.value, str) + and a.value.startswith("-")] + kw = {k.arg: k.value for k in node.keywords} + action = kw.get("action") + store_flag = (isinstance(action, ast.Constant) + and action.value in ("store_true", "store_false", "count")) + for o in opts: + out[o] = not store_flag + return out + + +# ── checking ────────────────────────────────────────────────────────────────── + +def _actions(parser): + """flag -> (action, expects_a_value) for a real parser.""" + out = {} + for a in parser._actions: + needs = a.nargs != 0 and not isinstance( + a, (argparse._StoreTrueAction, argparse._StoreFalseAction, + argparse._HelpAction, argparse._CountAction)) + for opt in a.option_strings: + out[opt] = (a, needs) + return out + + +def _stand_in(action): + """A value this action will certainly accept, for use where the file has a placeholder.""" + if action is None: + return "PLACEHOLDER" + if action.choices: + return str(list(action.choices)[0]) + if action.type is int: + return "1" + if action.type is float: + return "1.0" + return "PLACEHOLDER" + + +def check_argv(argv, literal, where, problems, *, parser=None, flags=None, + extra=(), verbose=False): + """Validate one argv. With `parser`, values are checked too; with `flags`, names only.""" + known = _actions(parser) if parser is not None else { + f: (None, needs) for f, needs in flags.items()} + for e in extra: + known.setdefault(e, (None, True)) + + resolved, i = [], 0 + while i < len(argv): + tok = argv[i] + if tok is None: # placeholder in flag position: nothing to check + i += 1 + continue + if tok.startswith("-") and len(tok) > 1 and not tok[1:2].isdigit(): + flag = tok.split("=", 1)[0] + if flag not in known: + problems.append(f"{where}: unknown flag {flag!r}") + # Swallow its value too, if it looks like one: a retired flag's argument + # would otherwise reappear as a bare positional and produce a second, + # confusing complaint about the same one defect. + i += 1 + if i < len(argv) and (argv[i] is None or not argv[i].startswith("-")): + i += 1 + continue + action, needs = known[flag] + keep = flag not in extra # runner-private flags never reach the parser + if keep: + resolved.append(tok) + if needs and "=" not in tok: + nxt_literal = i + 1 < len(argv) and literal[i + 1] + if keep: + resolved.append(argv[i + 1] if nxt_literal else _stand_in(action)) + i += 2 + continue + i += 1 + continue + resolved.append(tok) + i += 1 + + if parser is None: # names-only: nothing left to validate + if verbose: + print(f" [names] {' '.join(resolved)}") + return + + # Required arguments come from placeholders in every submitter; supply them so the only + # thing this can fail on is the flag surface itself. + for a in parser._actions: + if a.required and a.option_strings and a.option_strings[0] not in resolved: + resolved += [a.option_strings[0], _stand_in(a)] + + if verbose: + print(f" {' '.join(resolved)}") + try: + parser.parse_args(resolved) + except SystemExit: + problems.append(f"{where}: argparse rejected: {' '.join(resolved)}") + + +def epilog_commands(parser): + for raw in (parser.epilog or "").splitlines(): + line = raw.strip() + if line.startswith("torchref.refine"): + yield line + + +def main(): + ap = argparse.ArgumentParser(description=__doc__, + formatter_class=argparse.RawDescriptionHelpFormatter) + ap.add_argument("-v", "--verbose", action="store_true", + help="Print every resolved command line that gets parsed.") + args = ap.parse_args() + + problems, n_checked = [], 0 + rp = refine_parser() + + print("── refine.py epilog examples ──") + n_epilog = 0 + for cmd in epilog_commands(rp): + argv = shlex.split(cmd)[1:] # drop the program name + check_argv(argv, [True] * len(argv), f"refine.py epilog: {cmd}", problems, + parser=rp, verbose=args.verbose) + n_checked += 1 + n_epilog += 1 + if args.verbose: + print(f" {cmd}") + if not n_epilog: + problems.append("refine.py: no epilog examples found (did the epilog move?)") + print(f" {n_epilog} example(s)") + + print("── submitters ──") + for rel, runner, (kind, target), extra in SUBMITTERS: + path = REPO / rel + if not path.exists(): + problems.append(f"{rel}: MISSING (listed in SUBMITTERS but not on disk)") + continue + parser = rp if kind == "refine" else None + flags = None if parser is not None else flags_from_ast(target) + runner_re = re.compile(runner) + lines = path.read_text().splitlines(keepends=True) + found = 0 + for i, line in enumerate(lines): + if not is_invocation(line.rstrip("\n"), runner_re): + continue + found += 1 + where = f"{rel}:{i + 1}" + if args.verbose: + print(f" {where}") + try: + argv, literal = to_argv(continued_block(lines, i), runner_re) + except ValueError as exc: + problems.append(f"{where}: {exc}") + continue + check_argv(argv, literal, where, problems, parser=parser, flags=flags, + extra=extra, verbose=args.verbose) + n_checked += 1 + if not found: + # Silence here would read as "clean" when it means "found nothing to check" -- + # the way a grep-for-survivors check goes vacuous. + problems.append( + f"{rel}: no {runner!r} invocation found (renamed runner, or moved?)") + else: + level = "full" if parser is not None else "names-only" + print(f" {rel}: {found} invocation(s) [{level}]") + + print() + if problems: + print(f"FAILED — {len(problems)} problem(s):") + for p in problems: + print(f" * {p}") + return 1 + print(f"OK — {n_checked} command line(s) accepted by their runner's parser.") + return 0 + + +if __name__ == "__main__": + raise SystemExit(main()) diff --git a/paper/compare_to_archive.py b/paper/compare_to_archive.py new file mode 100644 index 00000000..9578e3c8 --- /dev/null +++ b/paper/compare_to_archive.py @@ -0,0 +1,161 @@ +#!/usr/bin/env python3 +"""Paired per-structure comparison of one metric between two benchmark CSVs. + +Every figure in this tree is a median over a structure set, and a median moves for two very +different reasons: the metric really shifted, or the *set* changed (a structure that failed +before now succeeds, or vice versa). Comparing two medians cannot tell those apart. This +pairs on the structure code, so the reported delta is a difference on the same structures and +nothing else, and it says out loud which codes each side is missing. + +Used to gate the re-run: refine one cell of the ExtFig 1 weight grid with the current build +and compare it, structure by structure, against the archived pre-rework grid at the same +cell. 50 jobs decide whether the remaining 4950 are worth submitting. + +Reports the signed median delta (sign convention: **new minus old**, so negative is better +for an R-factor), win/loss counts, a Wilcoxon signed-rank p-value, and a bootstrap CI on the +median delta. The bootstrap is there because a median's uncertainty is not something to +eyeball -- and because a half-split estimate of it is unreliable at these n. + +Usage +----- + # ExtFig 1 locked cell, current build vs the archive + ./.dev/bin/python paper/compare_to_archive.py \\ + --old paper/archive/figures_pre_mlrework/metrics/weight_grid.csv \\ + --new paper/figure2_alphafold_start/runs/metrics/weight_grid.csv \\ + --filter gi=7 --filter ai=4 --metric r_work --metric r_free + + # Figure 2 R-factors, one engine + ./.dev/bin/python paper/compare_to_archive.py \\ + --old paper/archive/figures_pre_mlrework/metrics/fig_rfactors.csv \\ + --new paper/figure2_alphafold_start/runs/metrics/fig_rfactors.csv \\ + --filter engine=torchref --metric r_work --metric r_free +""" + +from __future__ import annotations + +import argparse +import csv +import statistics as st +import sys +from pathlib import Path + +import numpy as np +from scipy import stats + + +def fnum(x): + try: + v = float(x) + except (TypeError, ValueError): + return None + return None if (v != v) else v # drop NaN + + +def load(path, key, metrics, filters): + """-> {code: {metric: value}}, keeping only rows that match every filter.""" + path = Path(path) + if not path.exists(): + sys.exit(f"missing {path}") + out, n_rows, n_kept = {}, 0, 0 + with open(path) as f: + rdr = csv.DictReader(f) + missing = [c for c in [key, *metrics, *filters] if c not in (rdr.fieldnames or [])] + if missing: + sys.exit(f"{path}: no such column(s) {missing}; has {rdr.fieldnames}") + for r in rdr: + n_rows += 1 + if any(str(r[c]) != str(v) for c, v in filters.items()): + continue + n_kept += 1 + vals = {m: fnum(r[m]) for m in metrics} + if all(v is None for v in vals.values()): + continue # a failed run: no metric at all + if r[key] in out: + sys.exit(f"{path}: duplicate {key}={r[key]!r} after filtering -- the filter " + f"is not selective enough to pair on {key}") + out[r[key]] = vals + print(f" {path.name}: {n_rows} rows, {n_kept} after filter, {len(out)} usable") + return out + + +def report(name, old, new, rng): + pairs = [(c, old[c][name], new[c][name]) for c in sorted(set(old) & set(new)) + if old[c][name] is not None and new[c][name] is not None] + if not pairs: + print(f"\n{name}: no paired values") + return + o = np.array([p[1] for p in pairs]) + n = np.array([p[2] for p in pairs]) + d = n - o # new minus old: negative = new is better + + med_d = float(np.median(d)) + # Percentile bootstrap on the median of the paired differences. Resampling the DIFFERENCES + # (not each arm separately) is what keeps the pairing intact. + boot = np.median(rng.choice(d, size=(20000, d.size), replace=True), axis=1) + lo, hi = (float(x) for x in np.percentile(boot, [2.5, 97.5])) + + wins = int((d < 0).sum()) # new better + losses = int((d > 0).sum()) + ties = int((d == 0).sum()) + try: + p = float(stats.wilcoxon(d).pvalue) if (d != 0).any() else 1.0 + except ValueError: + p = float("nan") + + verdict = "NEW BETTER" if hi < 0 else "NEW WORSE" if lo > 0 else "no clear difference" + print(f"\n{name} (n paired = {len(pairs)})") + print(f" median old {float(np.median(o)):.4f}") + print(f" median new {float(np.median(n)):.4f}") + print(f" median delta {med_d:+.4f} 95% CI [{lo:+.4f}, {hi:+.4f}] -> {verdict}") + print(f" new better/worse {wins}/{losses} (ties {ties}) Wilcoxon p = {p:.3g}") + worst = sorted(pairs, key=lambda t: t[2] - t[1])[-5:][::-1] + print(f" biggest regressions: " + + ", ".join(f"{c} {b - a:+.4f}" for c, a, b in worst)) + print(f" mean |delta| {float(np.abs(d).mean()):.4f} " + f"max |delta| {float(np.abs(d).max()):.4f}") + + +def main(): + ap = argparse.ArgumentParser(description=__doc__, + formatter_class=argparse.RawDescriptionHelpFormatter) + ap.add_argument("--old", required=True, help="Baseline CSV (e.g. the archive).") + ap.add_argument("--new", required=True, help="CSV from the current build.") + ap.add_argument("--key", default="code", help="Column to pair on (default 'code').") + ap.add_argument("--metric", action="append", required=True, + help="Metric column; repeatable.") + ap.add_argument("--filter", action="append", default=[], metavar="COL=VAL", + help="Keep only rows with COL == VAL; repeatable. Applied to BOTH files.") + ap.add_argument("--seed", type=int, default=0, help="Bootstrap seed (default 0).") + args = ap.parse_args() + + filters = {} + for f in args.filter: + if "=" not in f: + sys.exit(f"--filter expects COL=VAL, got {f!r}") + c, v = f.split("=", 1) + filters[c] = v + + print("Paired comparison — sign convention: NEW minus OLD (negative = new better)") + if filters: + print(" filter: " + " ".join(f"{c}={v}" for c, v in filters.items())) + old = load(args.old, args.key, args.metric, filters) + new = load(args.new, args.key, args.metric, filters) + + only_old, only_new = sorted(set(old) - set(new)), sorted(set(new) - set(old)) + print(f" paired {len(set(old) & set(new))} only-old {len(only_old)} " + f"only-new {len(only_new)}") + # Named, not just counted: an unpaired structure is the mechanism by which a median moves + # without any structure changing, so it must never be silent. + if only_old: + print(f" missing from new: {' '.join(only_old)}") + if only_new: + print(f" missing from old: {' '.join(only_new)}") + + rng = np.random.default_rng(args.seed) + for m in args.metric: + report(m, old, new, rng) + return 0 + + +if __name__ == "__main__": + raise SystemExit(main()) diff --git a/paper/extended_figures/exF1/compare_ablation.py b/paper/extended_figures/exF1/compare_ablation.py new file mode 100644 index 00000000..69a3f3db --- /dev/null +++ b/paper/extended_figures/exF1/compare_ablation.py @@ -0,0 +1,132 @@ +#!/usr/bin/env python3 +"""3-way comparison of the exF1 weight grids: baseline vs no-SIMU vs locality-only. + +For each grid, per cell take the MEDIAN over the common structure set of: + r_free, gap (=r_free-r_work), mc_b_rmsz (main-chain bond B RMSZ), mean bond/angle RMSZ. +Report, per grid: + * the locked default cell (geometry 0.2, adp 0.02), and + * the best-R_free cell (min median r_free), with its coords. + +The key question: does removing SIMU (then also the global/KL restraint) degrade +the achievable R_free / overfitting gap / main-chain B behaviour? +""" +import argparse +import csv +from collections import defaultdict +from pathlib import Path +from statistics import median + +BASE = Path(__file__).resolve().parent +METRICS = BASE.parent.parent / "figure2_alphafold_start" / "runs" / "metrics" +ABL = BASE / "ablation_runs" / "metrics" +ARCHIVE = BASE.parent.parent / "archive" / "figures_pre_mlrework" / "metrics" +GRIDS = [ + ("baseline (simu+loc+KL)", METRICS / "weight_grid.csv"), + ("no-SIMU (loc+KL)", ABL / "weight_grid_nosimu.csv"), + ("locality-only (no SIMU/KL)", ABL / "weight_grid_nosimu_nokl.csv"), +] + +#: Named grid sets, so the same per-cell reduction serves more than the SIMU/KL ablation it +#: was written for. `rework` is the one that matters after a numerics change: current build vs +#: the archived pre-rework grid, which answers "did the weight landscape move". +GRID_SETS = { + "ablation": GRIDS, + "rework": [ + ("pre-rework (archive)", ARCHIVE / "weight_grid.csv"), + ("current build", METRICS / "weight_grid.csv"), + ], +} + + +def fnum(x): + try: + return float(x) + except (TypeError, ValueError): + return None + + +def load(path): + """-> {(gi,ai): {geometry, adp, codes:{code:{r_free,gap,mcb,geo}}}}""" + cells = {} + for r in csv.DictReader(open(path)): + gi, ai = int(r["gi"]), int(r["ai"]) + rf, rw = fnum(r["r_free"]), fnum(r["r_work"]) + b, a = fnum(r["bond_rmsz"]), fnum(r["angle_rmsz"]) + mcb = fnum(r["mc_b_rmsz"]) + c = cells.setdefault((gi, ai), {"geometry": float(r["geometry"]), + "adp": float(r["adp"]), "codes": {}}) + c["codes"][r["code"]] = { + "r_free": rf, "gap": (rf - rw) if (rf is not None and rw is not None) else None, + "mcb": mcb, "geo": ((b + a) / 2) if (b is not None and a is not None) else None, + } + return cells + + +def main(): + ap = argparse.ArgumentParser(description=__doc__, + formatter_class=argparse.RawDescriptionHelpFormatter) + ap.add_argument("--set", default="ablation", choices=sorted(GRID_SETS), + help="Which grid set to compare (default 'ablation'). 'rework' = the " + "archived pre-rework grid vs the current build.") + ap.add_argument("--grids", nargs="+", default=None, metavar="LABEL=PATH", + help="Explicit grid list, overriding --set.") + args = ap.parse_args() + + if args.grids: + chosen = [] + for spec in args.grids: + if "=" not in spec: + raise SystemExit(f"--grids expects LABEL=PATH, got {spec!r}") + label, path = spec.split("=", 1) + chosen.append((label, Path(path))) + else: + chosen = GRID_SETS[args.set] + + grids = [(name, load(p)) for name, p in chosen if p.exists()] + for name, p in chosen: + if not any(name == n for n, _ in grids): + # Loud, because a silently absent grid turns a two-way comparison into a one-way + # table that still prints and still looks like a result. + print(f" (MISSING grid: {name} -> {p})") + if len(grids) < len(chosen): + print(f" !! {len(grids)} of {len(chosen)} grids loaded — the comparison is partial") + + def med_over(cell, common, key): + vals = [cell["codes"][c][key] for c in common + if c in cell["codes"] and cell["codes"][c][key] is not None] + return median(vals) if vals else float("nan") + + import math + + def nearest(cells, gt, at): + return min(cells, key=lambda k: abs(math.log(cells[k]["geometry"]) - math.log(gt)) + + abs(math.log(cells[k]["adp"]) - math.log(at))) + + print(f"\n{'grid':<30} {'cell(geom,adp)':<18} {'R_free':>7} {'gap':>7} " + f"{'MC-B RMSZ':>10} {'geo RMSZ':>9}") + print("-" * 86) + for name, cells in grids: + common = set.intersection(*[set(c["codes"]) for c in cells.values()]) \ + if cells else set() + # default cell + kd = nearest(cells, 0.2, 0.02) + cd = cells[kd] + print(f"{name:<30} default {cd['geometry']:.3g}/{cd['adp']:.3g}".ljust(48) + + f"{med_over(cd, common, 'r_free'):>7.4f} " + f"{med_over(cd, common, 'gap'):>7.4f} " + f"{med_over(cd, common, 'mcb'):>10.3f} " + f"{med_over(cd, common, 'geo'):>9.3f}") + # best R_free cell + kb = min(cells, key=lambda k: med_over(cells[k], common, 'r_free')) + cb = cells[kb] + print(f"{'':<30} best {cb['geometry']:.3g}/{cb['adp']:.3g}".ljust(48) + + f"{med_over(cb, common, 'r_free'):>7.4f} " + f"{med_over(cb, common, 'gap'):>7.4f} " + f"{med_over(cb, common, 'mcb'):>10.3f} " + f"{med_over(cb, common, 'geo'):>9.3f} (n={len(common)})") + print("-" * 86) + print("MC-B RMSZ ~1.0 = ideal B-restraint behaviour; gap lower = less overfit.") + + +if __name__ == "__main__": + main() diff --git a/paper/extended_figures/exF1/compare_fine_grid.py b/paper/extended_figures/exF1/compare_fine_grid.py new file mode 100644 index 00000000..a7c60d57 --- /dev/null +++ b/paper/extended_figures/exF1/compare_fine_grid.py @@ -0,0 +1,141 @@ +#!/usr/bin/env python3 +"""Paired comparison of every fine-grid weight cell against the locked default. + +The fine grid brackets the library default (geometry 0.2 / adp 0.02) one coarse step +either side at 1.29x per step, so its centre cell *is* the default and doubles as a +null control. + +Each cell is compared to that centre cell by the **median of the per-structure +R-free differences** over the structures both refined, with a bootstrap CI on that +median and a Wilcoxon signed-rank p. Difference-of-medians is reported alongside +only for contrast: it is not the paired statistic and can differ in sign. + +Usage +----- + ./.dev/bin/python paper/extended_figures/exF1/compare_fine_grid.py + ./.dev/bin/python paper/extended_figures/exF1/compare_fine_grid.py --tag "" # coarse grid +""" +from __future__ import annotations + +import argparse +import csv +from collections import defaultdict +from pathlib import Path + +import numpy as np +from scipy.stats import wilcoxon + +HERE = Path(__file__).resolve().parent +METRICS = HERE.parent.parent / "figure2_alphafold_start" / "runs" / "metrics" + +#: The locked default the grid is centred on (torchref/refinement/base_refinement.py). +DEFAULT_GEOM, DEFAULT_ADP = 0.2, 0.02 + + +def load(tag: str): + suffix = f"_{tag}" if tag else "" + path = METRICS / f"weight_grid{suffix}.csv" + if not path.exists(): + raise SystemExit(f"missing {path}; run aggregate_weight_grid.py --tag {tag} first") + cells = defaultdict(dict) # (gi, ai) -> {code: r_free} + coords = {} # (gi, ai) -> (geometry, adp) + for r in csv.DictReader(open(path)): + key = (int(r["gi"]), int(r["ai"])) + cells[key][r["code"]] = float(r["r_free"]) + coords[key] = (float(r["geometry"]), float(r["adp"])) + return cells, coords + + +def manifest_coords(tag: str): + """(gi, ai) -> (geometry, adp) for every cell the grid defines, populated or not.""" + suffix = f"_{tag}" if tag else "" + path = METRICS / f"wgrid{suffix}_manifest.csv" + if not path.exists(): + raise SystemExit(f"missing {path}; run submit_weight_grid.py first") + return {(int(r["gi"]), int(r["ai"])): (float(r["geometry"]), float(r["adp"])) + for r in csv.DictReader(open(path))} + + +def boot_median_ci(d, n_boot=10000, seed=0): + rng = np.random.default_rng(seed) + idx = rng.integers(0, len(d), size=(n_boot, len(d))) + meds = np.median(np.asarray(d)[idx], axis=1) + return float(np.percentile(meds, 2.5)), float(np.percentile(meds, 97.5)) + + +def main(tag): + cells, coords = load(tag) + # Pick the baseline from the MANIFEST, not from the cells that happen to have rows: + # on a partial grid the nearest *populated* cell can silently stand in for the + # default and every delta would then be measured against the wrong baseline. + # Which cell is nearest the default is a property of the grid, not of its progress. + manifest = manifest_coords(tag) + centre = min(manifest, + key=lambda k: (abs(manifest[k][0] - DEFAULT_GEOM) + + abs(manifest[k][1] - DEFAULT_ADP))) + if centre not in cells: + cg, ca = manifest[centre] + raise SystemExit( + f"the grid's default cell {centre} (geometry {cg:.4g} / adp {ca:.4g}) has no " + f"rows yet — nothing to compare against. Wait for the grid to finish.") + cg, ca = coords[centre] + print(f"grid tag={tag or '(coarse)'} cells={len(cells)}") + print(f"centre cell {centre} = geometry {cg:.4g} / adp {ca:.4g}" + f" (library default {DEFAULT_GEOM} / {DEFAULT_ADP})") + print(f"centre cell structures: {len(cells[centre])}\n") + + rows = [] + for key, per_code in cells.items(): + if key == centre: + continue + common = sorted(set(per_code) & set(cells[centre])) + if len(common) < 20: + continue + d = [per_code[c] - cells[centre][c] for c in common] # negative = cell better + lo, hi = boot_median_ci(d) + p = wilcoxon(d).pvalue if any(x != 0 for x in d) else 1.0 + rows.append({ + "gi": key[0], "ai": key[1], + "geometry": coords[key][0], "adp": coords[key][1], + "n": len(common), "median_delta": float(np.median(d)), + "ci_low": lo, "ci_high": hi, "wilcoxon_p": p, + "better": sum(1 for x in d if x < 0), "worse": sum(1 for x in d if x > 0), + "delta_of_medians": float(np.median(list(per_code.values())) + - np.median(list(cells[centre].values()))), + }) + + rows.sort(key=lambda r: r["median_delta"]) + print("cells that BEAT the default (paired median ΔR-free < 0), best first:") + beat = [r for r in rows if r["median_delta"] < 0] + if not beat: + print(" none.") + hdr = (f" {'geom':>7} {'adp':>8} {'n':>4} {'medΔ':>9} {'95% CI':>20} " + f"{'wilcox p':>10} {'bet/wor':>9} {'Δmedians':>9}") + print(hdr) + for r in beat: + print(f" {r['geometry']:7.4g} {r['adp']:8.4g} {r['n']:4d} " + f"{r['median_delta']:+9.5f} " + f"[{r['ci_low']:+.5f}, {r['ci_high']:+.5f}] {r['wilcoxon_p']:10.2e} " + f"{r['better']:4d}/{r['worse']:<4d} {r['delta_of_medians']:+9.5f}") + + sig = [r for r in beat if r["ci_high"] < 0] + print(f"\n{len(beat)}/{len(rows)} cells have a negative paired median; " + f"{len(sig)} have a 95% CI entirely below zero.") + if not sig: + print("=> no cell beats the locked default at 95% confidence.") + + out = METRICS / f"weight_grid{'_' + tag if tag else ''}_paired.csv" + with open(out, "w", newline="") as fh: + w = csv.DictWriter(fh, fieldnames=list(rows[0].keys())) + w.writeheader() + w.writerows(rows) + print(f"\nwrote {out} ({len(rows)} cells)") + + +if __name__ == "__main__": + ap = argparse.ArgumentParser(description=__doc__, + formatter_class=argparse.RawDescriptionHelpFormatter) + ap.add_argument("--tag", default="fine", + help="Grid tag; reads weight_grid_.csv (default 'fine'). " + "Pass an empty string for the baseline coarse grid.") + main(**vars(ap.parse_args())) diff --git a/paper/extended_figures/exF1/output/extended_figure1.png b/paper/extended_figures/exF1/output/extended_figure1.png index 6ab7683d..a0c349a1 100644 Binary files a/paper/extended_figures/exF1/output/extended_figure1.png and b/paper/extended_figures/exF1/output/extended_figure1.png differ diff --git a/paper/extended_figures/exF1/sweep_adp_axis.py b/paper/extended_figures/exF1/sweep_adp_axis.py new file mode 100644 index 00000000..887d39ab --- /dev/null +++ b/paper/extended_figures/exF1/sweep_adp_axis.py @@ -0,0 +1,93 @@ +#!/usr/bin/env python3 +"""Does the weight optimum shift when SIMU/KL are removed? + +For each grid, walk the adp-weight axis (at the geometry weight nearest 0.2) and +report median R_free / gap / main-chain-B RMSZ per adp weight. Also report, per +grid, the BEST cell anywhere for two objectives: + * min R_free (best data fit) + * min R_free subject to MC-B RMSZ<=2 (good fit AND well-behaved bonded B) +to see whether locality-only can reach baseline B-geometry at some weight, and +what R_free that costs. +""" +import csv +import math +from pathlib import Path +from statistics import median + +BASE = Path(__file__).resolve().parent +METRICS = BASE.parent.parent / "figure2_alphafold_start" / "runs" / "metrics" +ABL = BASE / "ablation_runs" / "metrics" +GRIDS = [ + ("baseline", METRICS / "weight_grid.csv"), + ("no-SIMU", ABL / "weight_grid_nosimu.csv"), + ("loc-only", ABL / "weight_grid_nosimu_nokl.csv"), +] + + +def fnum(x): + try: + return float(x) + except (TypeError, ValueError): + return None + + +def load(path): + cells = {} + for r in csv.DictReader(open(path)): + gi, ai = int(r["gi"]), int(r["ai"]) + rf, rw = fnum(r["r_free"]), fnum(r["r_work"]) + mcb = fnum(r["mc_b_rmsz"]) + c = cells.setdefault((gi, ai), {"geometry": float(r["geometry"]), + "adp": float(r["adp"]), "rows": []}) + c["rows"].append({"r_free": rf, + "gap": (rf - rw) if (rf and rw is not None) else None, + "mcb": mcb}) + return cells + + +def med(cell, key): + v = [r[key] for r in cell["rows"] if r[key] is not None] + return median(v) if v else float("nan") + + +def main(): + for name, path in GRIDS: + if not path.exists(): + print(f"(missing {name})") + continue + cells = load(path) + gis = sorted({k[0] for k in cells}) + # geometry index nearest 0.2 + gi0 = min(gis, key=lambda gi: abs(math.log(cells[(gi, 0)]["geometry"]) + - math.log(0.2))) + gval = cells[(gi0, 0)]["geometry"] + print(f"\n=== {name}: adp-axis sweep at geometry={gval:.3g} ===") + print(f"{'adp_w':>8} {'R_free':>7} {'gap':>7} {'MC-B RMSZ':>10}") + for ai in sorted({k[1] for k in cells if k[0] == gi0}): + c = cells[(gi0, ai)] + print(f"{c['adp']:>8.4g} {med(c,'r_free'):>7.4f} " + f"{med(c,'gap'):>7.4f} {med(c,'mcb'):>10.3f}") + # best cells anywhere + keys = list(cells) + best_rf = min(keys, key=lambda k: med(cells[k], 'r_free')) + cb = cells[best_rf] + feas = [k for k in keys if med(cells[k], 'mcb') <= 2.0] + print(f" best R_free anywhere: {med(cb,'r_free'):.4f} " + f"@ geom={cb['geometry']:.3g}/adp={cb['adp']:.3g} " + f"(MC-B {med(cb,'mcb'):.2f}, gap {med(cb,'gap'):.3f})") + if feas: + kb = min(feas, key=lambda k: med(cells[k], 'r_free')) + cf = cells[kb] + print(f" best R_free with MC-B<=2: {med(cf,'r_free'):.4f} " + f"@ geom={cf['geometry']:.3g}/adp={cf['adp']:.3g} " + f"(MC-B {med(cf,'mcb'):.2f}, gap {med(cf,'gap'):.3f})") + else: + best_mcb = min(keys, key=lambda k: med(cells[k], 'mcb')) + cm = cells[best_mcb] + print(f" NO cell reaches MC-B<=2; best MC-B={med(cm,'mcb'):.2f} " + f"@ geom={cm['geometry']:.3g}/adp={cm['adp']:.3g} " + f"(R_free {med(cm,'r_free'):.4f})") + + +if __name__ == "__main__": + main() diff --git a/paper/extended_figures/exF2/data/exF2_rfactor_by_resolution.csv b/paper/extended_figures/exF2/data/exF2_rfactor_by_resolution.csv index 849b8839..79d6c703 100644 --- a/paper/extended_figures/exF2/data/exF2_rfactor_by_resolution.csv +++ b/paper/extended_figures/exF2/data/exF2_rfactor_by_resolution.csv @@ -1,724 +1,726 @@ code,rwork_torchref,rfree_torchref,rwork_phenix,rfree_phenix,rwork_refmac,rfree_refmac,d_min,delta_rwork_phenix,delta_rfree_phenix,delta_rwork_refmac,delta_rfree_refmac -2EU9,0.260900,0.292100,0.274900,0.294900,0.259400,0.284400,1.399979,-1.400000,-0.280000,0.150000,0.770000 -5JD9,0.255000,0.293200,0.266400,0.291900,0.263200,0.296000,1.400773,-1.140000,0.130000,-0.820000,-0.280000 -1Z3X,0.253600,0.282300,0.263100,0.281100,0.256900,0.277800,1.499852,-0.950000,0.120000,-0.330000,0.450000 -1I1N,0.247300,0.277900,0.258500,0.278200,0.260500,0.285600,1.499858,-1.120000,-0.030000,-1.320000,-0.770000 -5K2X,0.369400,0.387500,0.377300,0.389800,0.376800,0.396800,1.499946,-0.790000,-0.230000,-0.740000,-0.930000 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b/paper/extended_figures/exF4/codes_conserved.txt index 05df2857..91eeb2d1 100644 --- a/paper/extended_figures/exF4/codes_conserved.txt +++ b/paper/extended_figures/exF4/codes_conserved.txt @@ -58,6 +58,7 @@ 1L9X 1LNZ 1M6E +1N0L 1N6J 1O4V 1O5T @@ -94,6 +95,7 @@ 1TGS 1TML 1TVL +1U1I 1UEF 1UJK 1UKV @@ -337,6 +339,7 @@ 3KOL 3KXR 3KZP +3L1W 3L2H 3L6F 3LLI @@ -464,6 +467,7 @@ 4JHN 4JX2 4K36 +4KH9 4KYQ 4L7Z 4L9U @@ -493,6 +497,7 @@ 4PV4 4Q13 4Q63 +4QH8 4QKO 4QN8 4QQR @@ -524,6 +529,7 @@ 5AD0 5B5I 5B5Q +5BOV 5BV6 5C5V 5C7F @@ -594,6 +600,7 @@ 5U6K 5UQP 5UV4 +5UX5 5UXG 5UZU 5V8W @@ -640,6 +647,7 @@ 6FJU 6FOK 6FX6 +6GBS 6GP7 6GXS 6HFG diff --git a/paper/extended_figures/exF4/data/exF4_singlecore.csv b/paper/extended_figures/exF4/data/exF4_singlecore.csv index f2c7473d..8065be0e 100644 --- a/paper/extended_figures/exF4/data/exF4_singlecore.csv +++ b/paper/extended_figures/exF4/data/exF4_singlecore.csv @@ -1,2146 +1,2170 @@ program,code,wall_s -torchref,1A0F,177.577 -torchref,1A46,150.139 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+refmac,4CE5,43.877 +refmac,4CGB,5.895 +refmac,4CH9,20.634 +refmac,4CKT,7.862 +refmac,4CLF,34.450 +refmac,4CSO,21.704 +refmac,4D51,13.097 +refmac,4DA2,17.075 +refmac,4DOV,12.766 +refmac,4EOY,10.749 +refmac,4EWI,8.083 +refmac,4EX5,25.777 +refmac,4F0F,14.150 +refmac,4F27,18.546 +refmac,4FC4,69.427 +refmac,4FE9,18.903 +refmac,4FIX,50.664 +refmac,4FYU,28.236 +refmac,4G3H,33.059 +refmac,4GMV,17.871 +refmac,4H9D,12.521 +refmac,4HIA,11.121 +refmac,4HJW,27.825 +refmac,4HKA,17.417 +refmac,4HUJ,15.036 +refmac,4ICH,12.082 +refmac,4IDI,14.378 +refmac,4JGX,9.354 +refmac,4JHN,45.235 +refmac,4JX2,20.551 +refmac,4K36,31.456 +refmac,4KH9,20.548 +refmac,4KYQ,10.057 +refmac,4L7Z,44.677 +refmac,4L9U,7.563 +refmac,4LD7,100.682 +refmac,4LZ2,7.622 +refmac,4MAA,10.338 +refmac,4ME9,10.251 +refmac,4MG5,15.364 +refmac,4MG6,14.295 +refmac,4MJG,9.997 +refmac,4N39,31.341 +refmac,4N5X,6.778 +refmac,4NPJ,20.626 +refmac,4NUF,10.138 +refmac,4NWZ,34.420 +refmac,4O62,20.275 +refmac,4O92,7.056 +refmac,4OC8,28.110 +refmac,4OF8,28.972 +refmac,4OFF,6.235 +refmac,4OX3,9.256 +refmac,4PDE,7.404 +refmac,4PFS,12.812 +refmac,4PQZ,6.686 +refmac,4PRA,16.892 +refmac,4PSI,7.818 +refmac,4PV4,41.993 +refmac,4Q13,12.411 +refmac,4Q63,6.530 +refmac,4QH8,15.695 +refmac,4QKO,30.288 +refmac,4QN8,16.554 +refmac,4QQR,12.883 +refmac,4QTP,16.817 +refmac,4QXA,9.455 +refmac,4R10,19.653 +refmac,4RHO,12.798 +refmac,4RK2,31.064 +refmac,4RO5,16.386 +refmac,4RQM,8.885 +refmac,4TWL,17.640 +refmac,4U7A,21.488 +refmac,4UCI,23.422 +refmac,4UDA,9.751 +refmac,4UDP,24.900 +refmac,4UWX,38.845 +refmac,4UYI,12.135 +refmac,4V15,31.177 +refmac,4W2R,37.385 +refmac,4WAL,8.043 +refmac,4WIP,8.061 +refmac,4WWM,7.555 +refmac,4X3E,9.684 +refmac,4XLG,27.811 +refmac,4ZSF,15.707 +refmac,4ZV9,41.222 +refmac,5A0T,36.666 +refmac,5AA5,118.783 +refmac,5AD0,7.854 +refmac,5B5I,7.057 +refmac,5B5Q,14.827 +refmac,5BOV,56.266 +refmac,5BV6,6.503 +refmac,5C5V,28.405 +refmac,5C7F,19.866 +refmac,5C8H,6.358 +refmac,5CVR,13.059 +refmac,5D5H,15.274 +refmac,5DAY,11.386 +refmac,5DBE,9.672 +refmac,5DRM,13.720 +refmac,5E15,12.530 +refmac,5EBB,27.438 +refmac,5EG2,18.876 +refmac,5EGE,43.313 +refmac,5ETA,16.819 +refmac,5G09,55.305 +refmac,5G23,27.207 +refmac,5G4I,49.077 +refmac,5GHR,26.247 +refmac,5GJM,15.881 +refmac,5GKV,11.535 +refmac,5GOX,10.002 +refmac,5GZI,22.889 +refmac,5H5Y,16.791 +refmac,5HRJ,6.546 +refmac,5I2H,31.872 +refmac,5I47,13.411 +refmac,5I9E,37.884 +refmac,5IAW,12.901 +refmac,5IQM,13.423 +refmac,5IY4,18.657 +refmac,5IYX,18.969 +refmac,5J0A,16.675 +refmac,5J4A,13.449 +refmac,5J9K,13.746 +refmac,5JD9,19.349 +refmac,5JHO,14.315 +refmac,5JI5,11.161 +refmac,5JTA,23.308 +refmac,5K2X,20.213 +refmac,5K6S,11.885 +refmac,5LTD,13.586 +refmac,5LU2,14.487 +refmac,5LW0,19.879 +refmac,5ME9,25.203 +refmac,5MLK,30.021 +refmac,5MLZ,19.899 +refmac,5MXY,6.162 +refmac,5N6H,20.327 +refmac,5N8R,82.383 +refmac,5NTB,11.216 +refmac,5O6B,42.371 +refmac,5OF1,14.266 +refmac,5OF9,40.251 +refmac,5OMB,20.097 +refmac,5OU8,15.137 +refmac,5Q1D,27.358 +refmac,5Q1H,30.193 +refmac,5SVE,14.869 +refmac,5T0K,24.925 +refmac,5T0M,18.102 +refmac,5T1G,9.155 +refmac,5TDY,10.266 +refmac,5TJA,11.596 +refmac,5TLD,12.354 +refmac,5TM9,12.181 +refmac,5TTA,15.754 +refmac,5TV7,15.218 +refmac,5U6K,38.179 +refmac,5UQP,11.854 +refmac,5UV4,9.374 +refmac,5UX5,78.503 +refmac,5UXG,21.129 +refmac,5UZU,19.962 +refmac,5V8W,21.127 +refmac,5VIA,14.546 +refmac,5VLB,63.507 +refmac,5VQG,7.505 +refmac,5WB4,37.042 +refmac,5WJQ,10.276 +refmac,5WRR,34.963 +refmac,5WWW,7.391 +refmac,5X6S,27.693 +refmac,5XG9,25.315 +refmac,5XHW,10.292 +refmac,5XMZ,6.819 +refmac,5XRW,8.748 +refmac,5XUK,8.822 +refmac,5XUQ,8.692 +refmac,5XVW,19.870 +refmac,5Y9I,10.284 +refmac,5YAY,14.718 +refmac,5Z6D,17.682 +refmac,5Z6V,7.524 +refmac,5Z8L,9.245 +refmac,5ZOO,18.382 +refmac,6A0E,19.171 +refmac,6A93,9.384 +refmac,6AF3,17.992 +refmac,6AGI,14.540 +refmac,6B8Q,18.282 +refmac,6CGO,34.675 +refmac,6COK,9.939 +refmac,6CQL,20.101 +refmac,6CW5,13.172 +refmac,6D2V,19.199 +refmac,6D97,53.627 +refmac,6DDT,23.641 +refmac,6DF3,18.609 +refmac,6E0M,16.786 +refmac,6EC7,22.057 +refmac,6EUS,54.539 +refmac,6EWJ,50.769 +refmac,6EYS,43.168 +refmac,6F1S,6.069 +refmac,6FJU,15.912 +refmac,6FOK,91.751 +refmac,6FX6,7.633 +refmac,6GBS,24.229 +refmac,6GP7,6.274 +refmac,6GXS,55.086 +refmac,6HFG,7.671 +refmac,6I1R,16.138 +refmac,6I50,13.309 +refmac,6IIW,7.461 +refmac,6IQJ,9.048 +refmac,6IR8,6.589 +refmac,6J17,9.275 +refmac,6J72,23.449 +refmac,6J7Y,15.455 +refmac,6JC4,33.598 +refmac,6JJW,11.704 +refmac,6JZA,5.617 +refmac,6K6R,9.257 +refmac,6L8E,36.855 +refmac,6L9F,20.750 +refmac,6LKG,27.335 +refmac,6M20,47.800 +refmac,6N5U,10.335 +refmac,6O6N,10.066 +refmac,6OHI,16.500 +refmac,6PEU,48.138 +refmac,6PJQ,9.032 +refmac,6PNP,13.289 +refmac,6PUP,7.898 +refmac,6R0L,5.461 +refmac,6R6T,20.904 +refmac,6RFT,50.466 +refmac,6RPT,15.593 +refmac,6RR0,30.229 +refmac,6RSN,6.664 +refmac,6S2P,10.769 +refmac,6SRB,23.544 +refmac,6SXW,4.961 +refmac,6T80,18.073 +refmac,6TCT,23.928 +refmac,6TT5,15.725 +refmac,6TWJ,23.534 +refmac,6U2D,9.954 +refmac,6U75,12.208 +refmac,6UB7,11.625 +refmac,6V7M,7.550 +refmac,6VD8,6.268 +refmac,6VHI,5.766 +refmac,6VPT,12.005 +refmac,6VS7,27.687 +refmac,6W9K,21.678 +refmac,6WT6,10.571 +refmac,6XZ6,14.010 +refmac,6YFV,21.050 +refmac,6Z1S,17.707 +refmac,6Z3U,25.249 +refmac,6ZH1,11.664 +refmac,6ZUW,11.953 +refmac,7AUI,8.337 +refmac,7BV5,26.598 +refmac,7BW1,17.229 +refmac,7C7E,9.010 +refmac,7CFD,42.396 +refmac,7CWW,13.305 +refmac,7D86,8.146 +refmac,7DUF,5.910 +refmac,7E2E,11.545 +refmac,7EWF,17.880 +refmac,7F9K,6.200 +refmac,7F9M,16.554 +refmac,7FHR,26.262 +refmac,7JI4,5.972 +refmac,7JN9,5.874 +refmac,7K3J,18.822 +refmac,7KQ0,25.241 +refmac,7LF4,24.563 diff --git a/paper/extended_figures/exF4/data/singlecore_conserved.txt b/paper/extended_figures/exF4/data/singlecore_conserved.txt index 05df2857..91eeb2d1 100644 --- a/paper/extended_figures/exF4/data/singlecore_conserved.txt +++ b/paper/extended_figures/exF4/data/singlecore_conserved.txt @@ -58,6 +58,7 @@ 1L9X 1LNZ 1M6E +1N0L 1N6J 1O4V 1O5T @@ -94,6 +95,7 @@ 1TGS 1TML 1TVL +1U1I 1UEF 1UJK 1UKV @@ -337,6 +339,7 @@ 3KOL 3KXR 3KZP +3L1W 3L2H 3L6F 3LLI @@ -464,6 +467,7 @@ 4JHN 4JX2 4K36 +4KH9 4KYQ 4L7Z 4L9U @@ -493,6 +497,7 @@ 4PV4 4Q13 4Q63 +4QH8 4QKO 4QN8 4QQR @@ -524,6 +529,7 @@ 5AD0 5B5I 5B5Q +5BOV 5BV6 5C5V 5C7F @@ -594,6 +600,7 @@ 5U6K 5UQP 5UV4 +5UX5 5UXG 5UZU 5V8W @@ -640,6 +647,7 @@ 6FJU 6FOK 6FX6 +6GBS 6GP7 6GXS 6HFG diff --git a/paper/extended_figures/exF4/submit_singlecore.py b/paper/extended_figures/exF4/submit_singlecore.py index 534eb980..fd4679e9 100644 --- a/paper/extended_figures/exF4/submit_singlecore.py +++ b/paper/extended_figures/exF4/submit_singlecore.py @@ -36,7 +36,6 @@ RUNS = HERE / "runs" CODES_TXT = HERE / "codes_conserved.txt" -PHENIX_MODULE = "phenix/phenix-1.20-4459" PROGRAMS = ["torchref", "phenix", "refmac"] NCORES = 1 # single core: the whole point of this figure LABEL = "n1" @@ -49,6 +48,17 @@ PARTITION = {"torchref": "day", "phenix": "day", "refmac": "hour"} WALLTIME = {"torchref": "24:00:00", "phenix": "24:00:00", "refmac": "01:00:00"} +# One CPU model for all three programs, because this figure compares wall-clock ACROSS +# programs. EPYC 9335 is 2.2-2.7x faster than EPYC 7453 on identical code, and the +# partitions above are not the same node pool by default -- refmac on `hour` would draw a +# different hardware mix than torchref on `day`, which is a systematic per-engine bias, not +# noise that n=715 averages away. The same 29 epyc9335 nodes belong to hour/day/week, so +# constraining does not change which partition each program uses. Single-core jobs cannot be +# --exclusive at this scale, so co-tenancy noise remains -- but it now falls on all three +# engines from the same pool. Verify before changing: +# sinfo -h -p day -o "%n %f" | grep -c +CPU_MODEL = "cpu_epyc9335" + def cell_dir(program, code): return RUNS / program / code / LABEL @@ -58,6 +68,7 @@ def _header(program, code, outdir): return f"""#!/bin/bash #SBATCH --job-name=exF4sc_{program}_{code} #SBATCH --partition={PARTITION[program]} +#SBATCH --constraint={CPU_MODEL} #SBATCH --cpus-per-task={NCORES} #SBATCH --time={WALLTIME[program]} #SBATCH --mem={MEM} @@ -68,7 +79,7 @@ def _header(program, code, outdir): # Uniform timer: wraps the program call (a plain command, NOT a pipe, so $? is the # program's own exit code) and writes "wall_s \nrc " to timing.txt. No -# `set -e`: `module load` / `source ccp4` can return nonzero internally, and the rc field +# `set -e`: sourcing the phenix / ccp4 env can return nonzero internally, and the rc field # lets aggregation drop failed runs rather than record a bogus time. def _timed(body): return (f"T0=$(date +%s.%N)\n{body}\nRC=$?\nT1=$(date +%s.%N)\n" @@ -97,8 +108,9 @@ def script_phenix(code, pdb, mtz, outdir): # DISABLES automatic target-weight optimization (optimize_xyz/adp_weight=false) and # pins a fixed no-rigid-body strategy; phenix DEFAULTS instead run an expensive # per-macrocycle weight grid-search (~2.4x slower) that has nothing to do with cores. - body = (f'phenix.refine "$WORK/input.pdb" {mtz} \\\n' - f" --overwrite output.prefix=ref \\\n" + body = (f'phenix.refine --overwrite --quiet \\\n' + f' "$WORK/input.pdb" {mtz} \\\n' + f" output.prefix=ref \\\n" f" refinement.main.number_of_macro_cycles=10 \\\n" f" refinement.main.nproc={NCORES} \\\n" f" refinement.refine.strategy=individual_sites+individual_adp+occupancies \\\n" @@ -109,10 +121,10 @@ def script_phenix(code, pdb, mtz, outdir): f" refinement.main.ordered_solvent=false \\\n" f" refinement.ordered_solvent.mode=every_macro_cycle \\\n" f" refinement.pdb_interpretation.ramachandran_plot_restraints.enabled=false \\\n" - f" write_def_file=false write_eff_file=false write_geo_file=false --quiet") + f" write_def_file=false write_eff_file=false write_geo_file=false") return _header("phenix", code, outdir) + f""" OUTDIR={outdir} -module load {PHENIX_MODULE} +source {P.PHENIX_ENV} WORK=$(mktemp -d /tmp/exF4sc_phenix_{code}_XXXX) cd "$WORK" if grep -q "^CRYST1.*None" {pdb}; then @@ -170,8 +182,16 @@ def main(): submitted = missing = 0 first = True - for program in args.programs: - for code in codes: + # STRUCTURE-major, not program-major. This benchmark compares wall-clock ACROSS + # programs, and a full sweep spans hours during which cluster load changes. Submitting + # all of one program before the next times each engine in its own load window, so + # engine identity ends up confounded with time -- measured 2026-08-04: on a + # program-major sweep two programs whose code had not changed moved by -43% and +31% + # against the previous sweep, with per-structure IQRs spanning ~2x. Emitting a + # structure's three engines adjacently puts them under near-identical conditions, which + # is what makes the per-structure three-way comparison meaningful. + for code in codes: + for program in args.programs: pdb, mtz = P.PLACED / f"{code}_af.pdb", P._mtz(code) if not pdb.exists() or not mtz.exists(): missing += 1 diff --git a/paper/extended_figures/exF5/output/extended_figure5.png b/paper/extended_figures/exF5/output/extended_figure5.png index 7fe167b3..bc562698 100644 Binary files a/paper/extended_figures/exF5/output/extended_figure5.png and b/paper/extended_figures/exF5/output/extended_figure5.png differ diff --git a/paper/figure2_alphafold_start/analysis/aggregate_figure_metrics.py b/paper/figure2_alphafold_start/analysis/aggregate_figure_metrics.py index d9a486da..2dbaac34 100644 --- a/paper/figure2_alphafold_start/analysis/aggregate_figure_metrics.py +++ b/paper/figure2_alphafold_start/analysis/aggregate_figure_metrics.py @@ -122,6 +122,11 @@ def parse_geometry(path: Path): # ── runtime (program-reported wall-clock, seconds) ─────────────────────────── RE_TORCHREF_WALL = re.compile(r"Timing:\s+([\d.]+)s wall") RE_PHENIX_EPOCH = re.compile(r"#\s*Date .*?\(([\d.]+)\s*s\)") +# phenix's own total, in either spelling it uses: +# "wall clock time: 179.54 s" +# "wall clock time: 4 minutes 6.40 seconds (246.40 seconds total)" +RE_PHENIX_WALL = re.compile( + r"wall clock time:\s*(?:.*?\(([\d.]+)\s*seconds total\)|([\d.]+)\s*s)") RE_REFMAC_ELAPSED = re.compile(r"Elapsed:\s+(\d+):(\d+)") @@ -136,10 +141,20 @@ def runtime_torchref(engine: str, code: str): def runtime_phenix(engine: str, code: str): + """Phenix's own reported total, matching how the other two engines are timed. + + Falls back to differencing the ``# Date`` banners, which is only available when + phenix prints a start banner as well as a closing one. That measure runs about + 1 s short of the reported total, so it is a fallback rather than the primary. + """ p = struct_dir(engine, code) / f"{code}_refined_001.log" if not p.exists(): return None - epochs = [float(x) for x in RE_PHENIX_EPOCH.findall(p.read_text(errors="replace"))] + text = p.read_text(errors="replace") + m = RE_PHENIX_WALL.search(text) + if m: + return float(m.group(1) or m.group(2)) + epochs = [float(x) for x in RE_PHENIX_EPOCH.findall(text)] return (epochs[-1] - epochs[0]) if len(epochs) >= 2 else None diff --git a/paper/figure2_alphafold_start/analysis/build_crossscore_worklist.py b/paper/figure2_alphafold_start/analysis/build_crossscore_worklist.py index f620bbf7..41ffd026 100644 --- a/paper/figure2_alphafold_start/analysis/build_crossscore_worklist.py +++ b/paper/figure2_alphafold_start/analysis/build_crossscore_worklist.py @@ -14,8 +14,15 @@ Usage ----- ./.dev/bin/python paper/figure2_alphafold_start/analysis/build_crossscore_worklist.py + + # ExtFig 5 target-mode arms, PHENIX-scored so their cells are directly comparable to + # Figure 2's (whose headline R-factors come from this same scorer) + ... build_crossscore_worklist.py --arm ml_noalpha=mode_ml_noalpha \\ + --arm ml_full=mode_ml_full \\ + --arm nll_beta=mode_nll_beta """ +import argparse import re from pathlib import Path @@ -41,11 +48,44 @@ def done(log: Path) -> bool: return log.exists() and bool(RE_DONE.search(log.read_text(errors="replace"))) +def parse_arms(specs, models): + """Add ``NAME=DIR`` arms to `models`, in place. + + An extra arm is always a torchref-kind arm, so its final model is + ``//refined.pdb`` -- the layout ``submit_local_arm.py`` writes. Mirrors the + ``--arm`` option on ``aggregate_figure_metrics.py`` and on + ``build_torchref_score_worklist.py`` so one spelling serves all three. + """ + for spec in specs or []: + if "=" not in spec: + raise SystemExit(f"--arm expects NAME=DIR, got {spec!r}") + name, sub = spec.split("=", 1) + if name in models: + raise SystemExit(f"--arm {spec}: {name!r} already exists as " + f"{models[name][0]!r}; pick another name") + models[name] = (sub, sub + "/{code}/refined.pdb") + return models + + def main(): + ap = argparse.ArgumentParser(description=__doc__, + formatter_class=argparse.RawDescriptionHelpFormatter) + ap.add_argument("--arm", action="append", default=None, metavar="NAME=DIR", + help="Extra torchref-kind arm to score, e.g. " + "--arm ml_full=mode_ml_full. Repeatable.") + ap.add_argument("--force", action="store_true", + help="Re-score even where a phenix_validate.log already holds an r_free. " + "The default resume-skip is what makes this script safe to re-run " + "after a partial array, so only use this when the MODELS changed " + "under a name that already has logs.") + args = ap.parse_args() + + models = parse_arms(args.arm, dict(MODELS)) + XDIR.mkdir(parents=True, exist_ok=True) (XDIR / "slurm").mkdir(exist_ok=True) # SLURM won't create the log dir itself - codes = sorted({d.name for sub, _ in MODELS.values() + codes = sorted({d.name for sub, _ in models.values() for d in (RUNS / sub).iterdir() if (RUNS / sub).is_dir() and d.is_dir()}) @@ -55,7 +95,7 @@ def main(): if not mtz.exists(): nomtz += 1 continue - for eng, (sub, patt) in MODELS.items(): + for eng, (sub, patt) in models.items(): pdb = (RUNS / patt.format(code=code)).resolve() if not pdb.exists(): nomodel += 1 @@ -64,14 +104,21 @@ def main(): if not log.parent.is_dir(): nomodel += 1 continue - if done(log): + if done(log) and not args.force: skipped += 1 continue lines.append(f"{eng}\t{code}\t{pdb}\t{mtz}\t{log}") WORKLIST.write_text("\n".join(lines) + ("\n" if lines else "")) + # Report the arm set, not just the totals: "tasks=767" looks the same whether four arms + # contributed or one did, and an --arm typo shows up here as a missing row rather than as + # a silently short worklist. + print("arms: " + " ".join(f"{e}->{sub}" for e, (sub, _) in models.items())) + per_arm = {e: sum(1 for ln in lines if ln.split("\t")[0] == e) for e in models} + print("tasks per arm: " + " ".join(f"{e}={n}" for e, n in per_arm.items())) print(f"codes={len(codes)} tasks={len(lines)} already_done={skipped} " - f"missing_mtz={nomtz} missing_model={nomodel}") + f"missing_mtz={nomtz} missing_model={nomodel}" + + (" [--force]" if args.force else "")) print(f"worklist: {WORKLIST}") if lines: print(f"submit: sbatch --array=1-{len(lines)}%60 " diff --git a/paper/figure2_alphafold_start/analysis/build_torchref_score_worklist.py b/paper/figure2_alphafold_start/analysis/build_torchref_score_worklist.py index 4852ffdb..0a0899d8 100644 --- a/paper/figure2_alphafold_start/analysis/build_torchref_score_worklist.py +++ b/paper/figure2_alphafold_start/analysis/build_torchref_score_worklist.py @@ -13,8 +13,23 @@ Usage ----- ./.dev/bin/python paper/figure2_alphafold_start/analysis/build_torchref_score_worklist.py + + # ExtFig 5 target-mode arms, scored alongside the four Figure-2 engines + ... build_torchref_score_worklist.py --arm ml_noalpha=mode_ml_noalpha \\ + --arm ml_full=mode_ml_full + + # Re-score everything: the TorchRef scorer itself changed + ... build_torchref_score_worklist.py --force + +``--force`` matters more here than it looks. This scorer runs ``LBFGSRefinement.get_scales()``, +which fits scales through ``ScalerBase.refine_lbfgs(scale_target=...)`` -- so when the +``scale_target`` default changed, **every** stored ``torchref_validate.json`` became a number +from a different scorer, including those of the reference arms nobody re-refined. Without +``--force`` the resume-skip keeps them and ExtFig 3 silently mixes two scorer versions. +Snapshot the old JSONs before forcing: they are the only record of the previous scorer. """ +import argparse import json from pathlib import Path @@ -42,11 +57,55 @@ def done(js: Path) -> bool: return False +def parse_arms(specs, models): + """Add ``NAME=DIR`` arms to `models`, in place. + + An extra arm is always a torchref-kind arm, so its final model is + ``//refined.pdb`` -- the layout ``submit_local_arm.py`` writes. Mirrors the + ``--arm`` option on ``aggregate_figure_metrics.py`` so one spelling serves both. + """ + for spec in specs or []: + if "=" not in spec: + raise SystemExit(f"--arm expects NAME=DIR, got {spec!r}") + name, sub = spec.split("=", 1) + if name in models: + raise SystemExit(f"--arm {spec}: {name!r} already exists as " + f"{models[name][0]!r}; pick another name") + models[name] = (sub, sub + "/{code}/refined.pdb") + return models + + def main(): + ap = argparse.ArgumentParser(description=__doc__, + formatter_class=argparse.RawDescriptionHelpFormatter) + ap.add_argument("--arm", action="append", default=None, metavar="NAME=DIR", + help="Extra torchref-kind arm to score, e.g. " + "--arm ml_full=mode_ml_full. Repeatable.") + ap.add_argument("--force", action="store_true", + help="Re-score even where the out-name already holds a " + "result. Needed whenever the SCORER changed (see the module " + "docstring) -- the default resume-skip would keep stale numbers.") + ap.add_argument("--out-name", default="torchref_validate.json", + help="Filename written inside each code directory. Point a re-score " + "at a NEW name rather than --force-ing over the old one when the " + "old numbers still back a figure: two scorer versions then sit " + "side by side and stay comparable.") + ap.add_argument("--only", nargs="*", default=None, metavar="ENGINE", + help="Restrict to these engines (default: all).") + args = ap.parse_args() + + models = parse_arms(args.arm, dict(MODELS)) + if args.only: + unknown = set(args.only) - set(models) + if unknown: + raise SystemExit(f"--only: unknown engine(s) {sorted(unknown)}; " + f"have {sorted(models)}") + models = {k: v for k, v in models.items() if k in args.only} + XDIR.mkdir(parents=True, exist_ok=True) (XDIR / "slurm_tr").mkdir(exist_ok=True) - codes = sorted({d.name for sub, _ in MODELS.values() + codes = sorted({d.name for sub, _ in models.values() for d in (RUNS / sub).iterdir() if (RUNS / sub).is_dir() and d.is_dir()}) @@ -56,20 +115,27 @@ def main(): if not mtz.exists(): nomtz += 1 continue - for eng, (sub, patt) in MODELS.items(): + for eng, (sub, patt) in models.items(): pdb = (RUNS / patt.format(code=code)).resolve() - out = RUNS / sub / code / "torchref_validate.json" + out = RUNS / sub / code / args.out_name if not pdb.exists() or not out.parent.is_dir(): nomodel += 1 continue - if done(out): + if done(out) and not args.force: skipped += 1 continue lines.append(f"{eng}\t{code}\t{pdb}\t{mtz}\t{out}") WORKLIST.write_text("\n".join(lines) + ("\n" if lines else "")) + # Report the arm set, not just the totals: "tasks=767" looks the same whether four arms + # contributed or one did, and an --arm typo shows up here as a missing row rather than as + # a silently short worklist. + print("arms: " + " ".join(f"{e}->{sub}" for e, (sub, _) in models.items())) + per_arm = {e: sum(1 for ln in lines if ln.split("\t")[0] == e) for e in models} + print("tasks per arm: " + " ".join(f"{e}={n}" for e, n in per_arm.items())) print(f"codes={len(codes)} tasks={len(lines)} already_done={skipped} " - f"missing_mtz={nomtz} missing_model={nomodel}") + f"missing_mtz={nomtz} missing_model={nomodel}" + + (" [--force]" if args.force else "")) print(f"worklist: {WORKLIST}") if lines: print(f"submit: sbatch --array=1-{len(lines)}%60 " diff --git a/paper/figure2_alphafold_start/analysis/crossscore_array.sh b/paper/figure2_alphafold_start/analysis/crossscore_array.sh index 04c61f2b..a46ead81 100644 --- a/paper/figure2_alphafold_start/analysis/crossscore_array.sh +++ b/paper/figure2_alphafold_start/analysis/crossscore_array.sh @@ -16,7 +16,7 @@ set +o nounset # `module load phenix` errors on these nodes (modulefile uses an unsupported # `module-url` command), so source the phenix env directly. Edit PHENIX_ENV to # switch versions; this is the only place the version is pinned. -PHENIX_ENV=/opt/psi/MX/phenix/phenix-1.20-4459/phenix_env.sh +PHENIX_ENV=/opt/psi/MX/phenix/1.21.1-5286/phenix-1.21.1-5286/phenix_env.sh source "$PHENIX_ENV" WORKLIST=/das/work/units/LBR-FEL/p17490/Peter/Library/work_trees_torchref/dev/paper/figure2_alphafold_start/runs/crossscore/worklist.txt diff --git a/paper/figure2_alphafold_start/analysis/submit_fig2_arms.py b/paper/figure2_alphafold_start/analysis/submit_fig2_arms.py new file mode 100644 index 00000000..1842e52c --- /dev/null +++ b/paper/figure2_alphafold_start/analysis/submit_fig2_arms.py @@ -0,0 +1,145 @@ +#!/usr/bin/env python3 +"""Submit all three Figure-2 refinement arms, STRUCTURE-major. + +Figure 2 compares TorchRef, REFMAC and phenix.refine on the same Phaser-placed +AlphaFold models. Panel C plots their wall-clock, so *how* the jobs are submitted +is part of the measurement: + +* **Structure-major, not engine-major.** A full sweep spans hours during which + cluster load changes. Submitting all of one engine before the next times each + engine in its own load window, so engine identity ends up confounded with time + — measured 2026-08-04 on the exF4 sweep: two programs whose code had not + changed moved by -43% and +31% against the previous sweep, with per-structure + IQRs spanning ~2x. Emitting a structure's three arms adjacently puts them under + near-identical conditions. +* **One CPU model.** `hour`/`day` span Xeon 6152/6230/6230R and EPYC 7453/9335, + and EPYC 9335 is 2.2-2.7x faster than 7453 on identical code. Without a + constraint each engine draws a different hardware mix, which is a systematic + per-engine bias rather than noise that n=767 averages away. + +Both properties are what `extended_figures/exF4/submit_singlecore.py` already +does for the 1-core re-timing; this makes the 4-core figure match. + +Each arm's cell is built by the code that owns that arm — TorchRef by +``submit_local_arm.build_script`` (locked DEFAULT_GROUP_WEIGHTS, in-job REFMAC +0-cycle validation), REFMAC and phenix by ``run_af_pipeline.script_refmac`` / +``script_phenix`` — so there is one definition of each arm, not two. + +Resume-safe: a cell whose output already exists is skipped (TorchRef keys on a +complete ``validate.log`` because it validates in-job; the other two key on their +final PDB, which ``run_af_pipeline.py validate`` scores afterwards). + +Usage +----- + ./.dev/bin/python analysis/submit_fig2_arms.py --dry-run --limit 1 + ./.dev/bin/python analysis/submit_fig2_arms.py --limit 2 # smoke test + ./.dev/bin/python analysis/submit_fig2_arms.py # all solved +""" +from __future__ import annotations + +import argparse +import sys +from pathlib import Path + +HERE = Path(__file__).resolve().parent +sys.path.insert(0, str(HERE.parent)) +sys.path.insert(0, str(HERE)) +import run_af_pipeline as P # noqa: E402 +import submit_local_arm # noqa: E402 + +ENGINES = ["torchref", "refmac", "phenix"] +ARM_DIR = {"torchref": "torchref", "refmac": "refmac", "phenix": "phenix_norb"} + + +def _cell(engine, code, pdb, mtz, outdir, n_cycles, constraint, mem): + """(script_text, script_path) for one (engine, code) cell.""" + if engine == "torchref": + return (submit_local_arm.build_script( + "torchref", code, pdb, mtz, outdir, n_cycles, mem, + constraint=constraint), + outdir.parent / "tmp_scripts" / f"ref_{code}.sh") + build = P.script_refmac if engine == "refmac" else P.script_phenix + return (build(code, pdb, mtz, outdir, cycles=n_cycles, constraint=constraint), + outdir.parent / "tmp_scripts" / f"{engine}_{code}.sh") + + +def _done(engine, code, outdir): + """Already-complete cells are skipped so a partial sweep can be resumed.""" + if engine == "torchref": + # Validates in-job, so a refined.pdb without a complete validate.log is a + # half-finished cell and must be redone. + return P._refmac_complete(outdir / "validate.log") + return P.model_path(code, ARM_DIR[engine]).exists() + + +def main(): + ap = argparse.ArgumentParser( + description=__doc__, formatter_class=argparse.RawDescriptionHelpFormatter + ) + ap.add_argument("--engines", nargs="+", default=ENGINES, choices=ENGINES, + help="Subset of arms to submit (default: all three). Note a " + "subset re-times only those engines; Panel C needs all " + "three from one sweep.") + ap.add_argument("--n-cycles", type=int, default=10, + help="Macro cycles for every engine (default 10, the " + "canonical benchmark count that exF4 re-times).") + ap.add_argument("--constraint", default=P.CPU_MODEL, + help=f"SLURM --constraint for every cell (default " + f"{P.CPU_MODEL}).") + ap.add_argument("--torchref-mem", default="8G", + help="SLURM --mem for the TorchRef cells (8G is the " + "benchmark default; the largest structures OOM there " + "and are reported as failures).") + ap.add_argument("--codes", nargs="+", default=None) + ap.add_argument("--limit", type=int, default=None) + ap.add_argument("--dry-run", action="store_true") + ap.add_argument("--force", action="store_true", + help="Re-submit cells that already have output.") + args = ap.parse_args() + + codes = args.codes if args.codes else P.load_solved_codes() + if args.limit: + codes = codes[:args.limit] + + print(f"Figure-2 arms: {', '.join(args.engines)} build=DEV(in-tree)") + print(f"n_cycles={args.n_cycles} constraint={args.constraint} " + f"order=STRUCTURE-major") + print(f"Python: {P.PYTHON}") + print(f"{len(codes)} solved structures x {len(args.engines)} arms = " + f"{len(codes) * len(args.engines)} cells\n") + + submitted = {e: 0 for e in args.engines} + skipped = {e: 0 for e in args.engines} + missing = 0 + shown = False + + for code in codes: + pdb, mtz = P.PLACED / f"{code}_af.pdb", P._mtz(code) + if not pdb.exists() or not mtz.exists(): + missing += 1 + continue + for engine in args.engines: + outdir = P.RUNS / ARM_DIR[engine] / code + if _done(engine, code, outdir) and not args.force: + skipped[engine] += 1 + continue + if not args.dry_run: + outdir.mkdir(parents=True, exist_ok=True) + script, path = _cell(engine, code, pdb, mtz, outdir, args.n_cycles, + args.constraint, args.torchref_mem) + if args.dry_run and not shown: + print(f"── example sbatch script ({engine}) ──") + print(script) + print("──────────────────────────────────────") + shown = True + if P._sbatch(script, path, args.dry_run) or args.dry_run: + submitted[engine] += 1 + + print(f"missing inputs: {missing} structures") + for e in args.engines: + print(f" {e:<9} submitted={submitted[e]:>4} skipped={skipped[e]:>4}") + print(f"\ntotal submitted={sum(submitted.values())}") + + +if __name__ == "__main__": + main() diff --git a/paper/figure2_alphafold_start/analysis/submit_local_arm.py b/paper/figure2_alphafold_start/analysis/submit_local_arm.py index 7c674ade..a3f68a5e 100644 --- a/paper/figure2_alphafold_start/analysis/submit_local_arm.py +++ b/paper/figure2_alphafold_start/analysis/submit_local_arm.py @@ -6,6 +6,11 @@ locked ``DEFAULT_GROUP_WEIGHTS`` (xray 1 / geometry 0.2 / adp 0.02); separate scaler (corefine off, the LBFGSRefinement default), no rigid body. +``--xray-mode`` selects the body target so the same submitter also produces the +target-mode comparison arms (ExtFig 5). Always pair it with a distinct ``--arm``: +the skip logic keys on ``validate.log``, so two modes under one arm name would +silently leave whichever ran first in place. + Because this lives under the dev worktree, ``run_af_pipeline``'s ``PYTHON`` / ``REFINE_SCRIPT`` already point at the dev build — no override needed. @@ -35,7 +40,9 @@ import run_af_pipeline as P # noqa: E402 -def build_script(arm, code, pdb, mtz, outdir, n_cycles, mem, weights=None): +def build_script(arm, code, pdb, mtz, outdir, n_cycles, mem, weights=None, + xray_mode="ml", partition="hour", time="01:00:00", + constraint=P.CPU_MODEL): # Group weights default to DEFAULT_GROUP_WEIGHTS (xray=1 / geom=0.2 / # adp=0.02) — no flag needed. Pass an explicit {xray, geometry, adp} dict # to override and record the exact weights in the job script (merged onto @@ -46,9 +53,10 @@ def build_script(arm, code, pdb, mtz, outdir, n_cycles, mem, weights=None): ) return f"""#!/bin/bash #SBATCH --job-name=af_{arm}_{code} -#SBATCH --partition=hour +#SBATCH --partition={partition} +#SBATCH --constraint={constraint} #SBATCH --cpus-per-task=4 -#SBATCH --time=01:00:00 +#SBATCH --time={time} #SBATCH --mem={mem} #SBATCH --output={outdir / 'out.log'} #SBATCH --error={outdir / 'error.log'} @@ -60,8 +68,7 @@ def build_script(arm, code, pdb, mtz, outdir, n_cycles, mem, weights=None): -m {pdb} -sf {mtz} -o {outdir} \\ -n {n_cycles} \\ --mode separate \\ - --xray-mode ml \\ - --sigma-m-scale 1.0{weights_line} + --xray-mode {xray_mode}{weights_line} # REFMAC 0-cycle validation on the refined model (apples-to-apples R-factors) source {P.CCP4_SETUP} @@ -86,6 +93,12 @@ def main(): ) ap.add_argument("--arm", default="torchref", help="Output arm name under runs/ (default torchref).") + ap.add_argument("--xray-mode", default="ml", + help="Body target (--xray-mode passed to refine.py). Default 'ml', " + "the canonical arm. Use a distinct --arm for anything else so " + "the modes land in separate directories; 'ml_full' additionally " + "needs --partition day --time 04:00:00 --mem 16G (~4x the " + "per-gradient cost of the 32-node quadrature).") ap.add_argument("--n-cycles", type=int, default=10) ap.add_argument("--xray-weight", type=float, default=None, help="Override the xray group weight (default 1).") @@ -103,6 +116,15 @@ def main(): help="SLURM --mem per job (8G is the benchmark default, " "matching the exF4 single-core allocation; the largest " "structures OOM at 8G and are reported as failures).") + ap.add_argument("--partition", default="hour", + help="SLURM partition (default hour; use day for ml_full).") + ap.add_argument("--time", default="01:00:00", + help="SLURM --time per job (default 01:00:00).") + ap.add_argument("--constraint", default=P.CPU_MODEL, + help="SLURM --constraint (default run_af_pipeline.CPU_MODEL). " + "Every arm whose runtime is plotted must share one CPU " + "model, or engine identity is confounded with hardware " + "generation.") ap.add_argument("--codes", nargs="+", default=None) ap.add_argument("--limit", type=int, default=None) ap.add_argument("--dry-run", action="store_true") @@ -131,7 +153,9 @@ def main(): weights = weights or None wdesc = "DEFAULT_GROUP_WEIGHTS (1/0.2/0.02)" if weights is None else json.dumps(weights) print(f"Arm: {args.arm} build=DEV(in-tree) n_cycles={args.n_cycles} " - f"xray-mode=ml weights={wdesc}") + f"xray-mode={args.xray_mode} weights={wdesc}") + print(f"SLURM: partition={args.partition} time={args.time} mem={args.mem} " + f"constraint={args.constraint}") print(f"Python: {P.PYTHON}") print(f"Output: {arm_dir}\n{len(codes)} solved structures\n") @@ -148,7 +172,10 @@ def main(): if not args.dry_run: outdir.mkdir(parents=True, exist_ok=True) script = build_script(args.arm, code, pdb, mtz, outdir, args.n_cycles, - args.mem, weights=weights) + args.mem, weights=weights, + xray_mode=args.xray_mode, + partition=args.partition, time=args.time, + constraint=args.constraint) if args.dry_run and submitted == 0: print("── example sbatch script ──") print(script) diff --git a/paper/figure2_alphafold_start/analysis/submit_seeded_benchmark.py b/paper/figure2_alphafold_start/analysis/submit_seeded_benchmark.py new file mode 100644 index 00000000..f81ec9a6 --- /dev/null +++ b/paper/figure2_alphafold_start/analysis/submit_seeded_benchmark.py @@ -0,0 +1,136 @@ +#!/usr/bin/env python3 +"""Submit the 3-arm seeded-optimizer benchmark over a fixed 100-structure subset. + +For each code in ``subset_100.txt`` this submits three SLURM jobs, each running +refinement (from the Phaser-placed AF start model) + a REFMAC 0-cycle validation +in one shot so the apples-to-apples R-factors land in ``validate.log``: + + bench_sep_lbfgs -n 10 --mode separate --xray-mode ml (production standard) + bench_joint_lbfgs -n 10 --mode everything --xray-mode ml (joint control) + bench_joint_seeded -n 10 --mode everything --optimizer seeded (+ diagonal seed) + +`sep→joint` isolates separate-vs-joint; `joint_lbfgs→joint_seeded` isolates the +diagonal-Hessian seed; `sep→seeded` compares the new approach to the shipped default. + +Usage +----- + ./.dev/bin/python analysis/submit_seeded_benchmark.py --dry-run --limit 1 + ./.dev/bin/python analysis/submit_seeded_benchmark.py --limit 1 # one real triple + ./.dev/bin/python analysis/submit_seeded_benchmark.py # all 100 x 3 +""" + +from __future__ import annotations + +import argparse +import sys +from pathlib import Path + +HERE = Path(__file__).resolve().parent +sys.path.insert(0, str(HERE.parent)) +import run_af_pipeline as P # noqa: E402 + +# arm name -> extra refine.py flags (everything else identical across arms) +ARMS = { + "bench_sep_lbfgs": "--mode separate --xray-mode ml", + "bench_joint_lbfgs": "--mode everything --xray-mode ml", + "bench_joint_seeded": "--mode everything --optimizer seeded --xray-mode ml", + # scaler co-refinement arms (scaler folded into the joint step) + "bench_joint_seeded_coref": "--mode everything --optimizer seeded --corefine-scaler --xray-mode ml", + "bench_joint_lbfgs_coref": "--mode everything --corefine-scaler --xray-mode ml", +} + + +def build_script(arm, code, pdb, mtz, outdir, n_cycles, mem, refine_flags): + return f"""#!/bin/bash +#SBATCH --job-name=sb_{arm}_{code} +#SBATCH --partition=day +#SBATCH --cpus-per-task=4 +#SBATCH --time=04:00:00 +#SBATCH --mem={mem} +#SBATCH --output={outdir / 'out.log'} +#SBATCH --error={outdir / 'error.log'} + +set -e +export TORCHREF_NUM_THREADS=4 + +{P.PYTHON} -u {P.REFINE_SCRIPT} \\ + -m {pdb} -sf {mtz} -o {outdir} \\ + -n {n_cycles} \\ + {refine_flags} + +# REFMAC 0-cycle validation on the refined model (apples-to-apples R-factors) +source {P.CCP4_SETUP} +TEMP_DIR=/tmp/validate_{arm}_{code}_${{SLURM_JOB_ID}} +mkdir -p $TEMP_DIR && cd $TEMP_DIR +export CCP4_SCR=$TEMP_DIR +cp {outdir / 'refined.pdb'} input.pdb +cp {mtz} input.mtz +refmac5 HKLIN input.mtz HKLOUT output.mtz XYZIN input.pdb XYZOUT output.pdb \\ + > {outdir / 'validate.log'} 2>&1 << EOF +NCYCLES 0 +MAKE HYDR NO +END +EOF +cd / && rm -rf $TEMP_DIR +""" + + +def main(): + ap = argparse.ArgumentParser( + description=__doc__, formatter_class=argparse.RawDescriptionHelpFormatter + ) + ap.add_argument("--codes-file", default=str(HERE / "subset_100.txt")) + ap.add_argument("--n-cycles", type=int, default=10) + ap.add_argument("--mem", default="16G", + help="SLURM --mem per job (16G recovers the large structures " + "that OOM at the 8G canonical default).") + ap.add_argument("--arms", nargs="+", default=list(ARMS), + choices=list(ARMS)) + ap.add_argument("--codes", nargs="+", default=None, + help="Override the subset with explicit codes.") + ap.add_argument("--limit", type=int, default=None) + ap.add_argument("--dry-run", action="store_true") + ap.add_argument("--force", action="store_true", + help="Re-submit even if validate.log already complete.") + args = ap.parse_args() + + if args.codes: + codes = args.codes + else: + codes = [c.strip() for c in Path(args.codes_file).read_text().split() + if c.strip()] + if args.limit: + codes = codes[:args.limit] + + print(f"Subset: {len(codes)} codes x {len(args.arms)} arms n_cycles={args.n_cycles}" + f" mem={args.mem}") + print(f"Python: {P.PYTHON}\nArms: {args.arms}\n") + + submitted = skipped = missing = 0 + for code in codes: + pdb, mtz = P.PLACED / f"{code}_af.pdb", P._mtz(code) + if not pdb.exists() or not mtz.exists(): + missing += 1 + continue + for arm in args.arms: + outdir = P.RUNS / arm / code + if P._refmac_complete(outdir / "validate.log") and not args.force: + skipped += 1 + continue + if not args.dry_run: + outdir.mkdir(parents=True, exist_ok=True) + script = build_script(arm, code, pdb, mtz, outdir, args.n_cycles, + args.mem, ARMS[arm]) + if args.dry_run and submitted == 0: + print(f"── example sbatch script ({arm}) ──") + print(script) + print("───────────────────────────") + tmp = P.RUNS / arm / "tmp_scripts" + if P._sbatch(script, tmp / f"ref_{code}.sh", args.dry_run) or args.dry_run: + submitted += 1 + + print(f"\nsubmitted={submitted}, skipped={skipped}, missing={missing}") + + +if __name__ == "__main__": + main() diff --git a/paper/figure2_alphafold_start/analysis/submit_weight_grid.py b/paper/figure2_alphafold_start/analysis/submit_weight_grid.py index 6c3b4fe3..19087867 100644 --- a/paper/figure2_alphafold_start/analysis/submit_weight_grid.py +++ b/paper/figure2_alphafold_start/analysis/submit_weight_grid.py @@ -16,6 +16,18 @@ ----- ./.dev/bin/python analysis/submit_weight_grid.py --dry-run ./.dev/bin/python analysis/submit_weight_grid.py # submit + +Stage it rather than firing all 5000 tasks blind: run the locked default cell on its own, +check it against the previous grid's numbers for the same cell, and release the rest only if +they agree. Indices and arm names are unaffected by ``--only-cells``, so both halves +aggregate together. + + ./.dev/bin/python analysis/submit_weight_grid.py --array --only-cells 7,4 + # ... compare, then: + ./.dev/bin/python analysis/submit_weight_grid.py --array + +NB ``--dry-run`` still (re)writes the manifest -- pre-existing behaviour, and the reason a +dry run with a *different* ``--n-geom``/``--n-adp`` would overwrite the real grid's manifest. """ from __future__ import annotations @@ -52,7 +64,6 @@ def build_script(arm, code, pdb, mtz, outdir, n_cycles, mem, weights): -n {n_cycles} \\ --mode separate \\ --xray-mode ml \\ - --sigma-m-scale 1.0 \\ --weights '{wjson}' # REFMAC 0-cycle validation (validate.log -> R-factors + geometry RMS/sigma) @@ -100,7 +111,6 @@ def build_array_script(name, tasks_file, n_tasks, logdir, n_cycles, mem, throttl -n {n_cycles} \\ --mode separate \\ --xray-mode ml \\ - --sigma-m-scale 1.0 \\ --weights "$WEIGHTS" # REFMAC 0-cycle validation (validate.log -> R-factors + geometry RMS/sigma) @@ -144,6 +154,16 @@ def main(): help="Base directory for this grid's arm output + manifest " "(default: figure2 runs/). Use a dedicated dir for " "ablation grids to keep runs/ uncluttered.") + ap.add_argument("--only-cells", nargs="+", default=None, metavar="GI,AI", + help="Submit only these grid cells, e.g. --only-cells 7,4. The axes are " + "built in full first, so indices, arm names and the manifest are " + "IDENTICAL to a full run and the remaining cells can be released " + "later into the same aggregation. Use this to stage the grid: run " + "the locked default cell alone, check it against the previous " + "grid's numbers, and only then release the other 99 -- 50 jobs " + "instead of 5000 before you know whether the build agrees with " + "history. An out-of-range index is an error, not an empty " + "submission.") ap.add_argument("--array", action="store_true", help="Submit the whole grid as ONE SLURM job array instead " "of one job per (cell, structure). Much lighter on the " @@ -169,7 +189,27 @@ def main(): if args.limit: codes = codes[:args.limit] - # Manifest: arm -> (gi, ai, geometry, adp), exact weights for aggregation. + # Parsed AFTER the axes exist, so the indices mean the same thing they would in a full + # run and can be validated against the real extent. A typo'd cell must fail here rather + # than submit an empty work list and look like "everything was already complete". + only = None + if args.only_cells: + only = set() + for spec in args.only_cells: + try: + gi, ai = (int(x) for x in spec.split(",")) + except ValueError: + raise SystemExit(f"--only-cells: expected GI,AI, got {spec!r}") + if not (0 <= gi < args.n_geom and 0 <= ai < args.n_adp): + raise SystemExit( + f"--only-cells {spec}: out of range for a " + f"{args.n_geom}x{args.n_adp} grid (gi 0..{args.n_geom - 1}, " + f"ai 0..{args.n_adp - 1})") + only.add((gi, ai)) + + # Manifest: arm -> (gi, ai, geometry, adp), exact weights for aggregation. Written for + # EVERY cell even under --only-cells, so a staged run and the later full release share + # one manifest and the aggregator needs no knowledge of the staging. manifest_path.parent.mkdir(parents=True, exist_ok=True) with open(manifest_path, "w", newline="") as f: w = csv.writer(f) @@ -184,15 +224,23 @@ def main(): print(f" adp [{args.n_adp}]: {', '.join(f'{a:.4g}' for a in adps)}") if disabled: print(f" DISABLED components (weight=0): {', '.join(disabled)}") - print(f" {args.n_geom * args.n_adp} combos x {len(codes)} structures = " - f"{args.n_geom * args.n_adp * len(codes)} jobs max") - print(f" manifest: {manifest_path}\n") + n_cells = len(only) if only else args.n_geom * args.n_adp + if only: + print(" STAGED — only these cells:") + for gi, ai in sorted(only): + print(f" g{gi}_a{ai}: geometry={geoms[gi]:.4g} adp={adps[ai]:.4g}") + print(f" {n_cells} combo(s) x {len(codes)} structures = " + f"{n_cells * len(codes)} jobs max") + print(f" manifest: {manifest_path} (all " + f"{args.n_geom * args.n_adp} cells)\n") # Collect the (cell x structure) work list, skipping already-complete cells. tasks = [] # each: (outdir, pdb, mtz, weights_json) skip = miss = 0 for gi, g in enumerate(geoms): for ai, a in enumerate(adps): + if only is not None and (gi, ai) not in only: + continue arm = f"wgrid{suffix}_g{gi}_a{ai}" arm_dir = out_root / arm weights = {"xray": 1, "geometry": float(g), "adp": float(a), @@ -247,7 +295,7 @@ def main(): code = outdir_p.name if not args.dry_run: outdir_p.mkdir(parents=True, exist_ok=True) - script = build_script(arm, code, pdb, mtz, outdir, args.n_cycles, + script = build_script(arm, code, pdb, mtz, outdir_p, args.n_cycles, args.mem, json.loads(wjson)) if args.dry_run and first == 0: print("── example sbatch script ──") diff --git a/paper/figure2_alphafold_start/analysis/subset_100.txt b/paper/figure2_alphafold_start/analysis/subset_100.txt new file mode 100644 index 00000000..d5ea44e2 --- /dev/null +++ b/paper/figure2_alphafold_start/analysis/subset_100.txt @@ -0,0 +1,100 @@ +1A0F +1APX +1C3F +1E79 +1FIO +1GUI +1IDQ +1JAC +1LNZ +1OC0 +1PG3 +1QZN +1RKG +1TML +1UVQ +1VLM +1WTY +1XX1 +1Z3X +2A9S +2B3X +2CB4 +2DOB +2F1F +2FH9 +2GUH +2IVF +2NVN +2P62 +2PQN +2QHL +2R5F +2VZB +2X26 +2YEU +2Z1Z +3ADO +3BCI +3CB5 +3D1M +3DXI +3EFY +3G39 +3GMV +3H7O +3IC8 +3KGR +3L2H +3MB2 +3N39 +3OAP +3PPU +3R0Q +3SHW +3TIX +3UN9 +3VFO +3VUQ +3WNV +4AOM +4C6R +4D51 +4FC4 +4HIA +4JHN +4LD7 +4N5X +4OF8 +4PSI +4QTP +4TWL +4V15 +4ZSF +5C5V +5DRM +5G23 +5H5Y +5IYX +5JTA +5MLK +5OF9 +5T0M +5TV7 +5V8W +5X6S +5XVW +6A0E +6CW5 +6EUS +6GBS +6IQJ +6K6R +6OHI +6RFT +6TCT +6VD8 +6YFV +7BW1 +7F9K +7LF4 diff --git a/paper/figure2_alphafold_start/analysis/torchref_score.py b/paper/figure2_alphafold_start/analysis/torchref_score.py index 4403835e..49f647f2 100644 --- a/paper/figure2_alphafold_start/analysis/torchref_score.py +++ b/paper/figure2_alphafold_start/analysis/torchref_score.py @@ -50,7 +50,12 @@ def score_one(model, mtz, out, xray_mode, device): ref.get_scales() # 0-cycle: fit scaler + bulk solvent only with torch.no_grad(): rd = ref.reflection_data - fcalc = ref.get_F_calc_scaled(rd.hkl_for_sf(), recalc=True) + # hkl=None routes through reflection_data.structure_factors(), the supported + # entry point: it evaluates on the signed indices AND conjugates back to the + # canonical ASU. Passing _hkl_for_sf() explicitly (as this did until the + # accessor went private) returns the signed convention unconjugated, so the + # Friedel half of every anomalous dataset carried a negated phase. + fcalc = ref.get_F_calc_scaled(recalc=True) # work/free accessor (scaled, validity-masked); .select() aligns |F_calc|. fobs_w, fobs_f = rd.work.F, rd.free.F r_work = (torch.sum(torch.abs(fobs_w - rd.work.select(fcalc))) diff --git a/paper/figure2_alphafold_start/analysis/torchref_score_array.sh b/paper/figure2_alphafold_start/analysis/torchref_score_array.sh index da954bb5..a4784e67 100644 --- a/paper/figure2_alphafold_start/analysis/torchref_score_array.sh +++ b/paper/figure2_alphafold_start/analysis/torchref_score_array.sh @@ -7,9 +7,15 @@ # # N=$(wc -l < worklist.txt); sbatch --array=1-$N%96 torchref_score_array.sh # +# `day` + 2 h, not `hour` + 20 min: the median task really is ~20-40 s, but the +# largest ~60 of 3024 models run far longer and the 20-minute cap silently timed +# every one of them out (2026-08-11). A timed-out task leaves no +# torchref_validate.json, which drops that model's row from the TorchRef-scorer +# column of ExtFig 3 without any error -- the figure just renders short. The +# walltime is sized for the tail, not the median; `hour` cannot express it (1 h cap). #SBATCH --job-name=trscore -#SBATCH --partition=hour -#SBATCH --time=00:20:00 +#SBATCH --partition=day +#SBATCH --time=02:00:00 #SBATCH --mem=20G #SBATCH --cpus-per-task=2 #SBATCH --output=/das/work/units/LBR-FEL/p17490/Peter/Library/work_trees_torchref/dev/paper/figure2_alphafold_start/runs/crossscore/slurm_tr/%A_%a.out @@ -26,4 +32,11 @@ if [ -z "$LINE" ]; then echo "no line ${SLURM_ARRAY_TASK_ID}"; exit 0; fi IFS=$'\t' read -r ENGINE CODE MODEL MTZ OUTJSON <<< "$LINE" echo "[$(date)] torchref-scoring $ENGINE/$CODE" "$PY" "$SCORE" -m "$MODEL" -sf "$MTZ" -o "$OUTJSON" --device cpu --xray-mode ml -echo "[$(date)] done rc=$? -> $OUTJSON" +RC=$? +# Capture $? into RC on its OWN line, before anything else runs. `rc=$?` inside a +# string containing $(date) reports the *subshell's* status, not python's -- it read +# 0 for all 5308 tasks of a sweep in which every single one crashed, and because the +# script then exited on a successful echo, SLURM recorded COMPLETED throughout. The +# missing JSONs only surfaced as a nan in one cell of aggregate_crossscore. +echo "[$(date)] done rc=$RC -> $OUTJSON" +exit $RC diff --git a/paper/figure2_alphafold_start/build_af_manifest.py b/paper/figure2_alphafold_start/build_af_manifest.py index 37762086..047d2a93 100644 --- a/paper/figure2_alphafold_start/build_af_manifest.py +++ b/paper/figure2_alphafold_start/build_af_manifest.py @@ -1,8 +1,17 @@ #!/usr/bin/env python3 """Phase A — build a per-structure sequence + UniProt manifest for the -AlphaFold-start arm of the Figure 2 validation benchmark. +AlphaFold-start arm of the Figure 2 benchmark. -For every PDB code in ``figure2_validation/structures.json`` this script: +Input preparation, run once: its outputs (``manifest.json`` / +``manifest_summary.csv``) are checked-in inputs that the refinement arms consume, +so a figure re-run does not re-run this. + +The code list defaults to the benchmark structures present under ``data/``. It +used to come from ``figure2_validation/structures.json``; that tree held the +retired shake-recovery Figure 2 and is gone, so ``data/`` is now the source of +truth. Pass ``--codes`` to override. + +For every PDB code this script: 1. Extracts per-chain protein sequences *locally* from the deposited model (``data/{code}/{code}.pdb``, falling back to ``.cif``) via @@ -17,8 +26,7 @@ * ``manifest_summary.csv`` — one row per code for a quick coverage view. * ``fasta/{code}.fasta`` — one record per protein chain. -This step is read-only against the benchmark; nothing under -``figure2_validation/`` or ``data/`` is modified. +This step is read-only against the benchmark; nothing under ``data/`` is modified. """ from __future__ import annotations @@ -39,9 +47,23 @@ HERE = Path(__file__).resolve().parent # figure2_alphafold_start/ PAPER_ROOT = HERE.parent # paper/ -STRUCTURES_FILE = PAPER_ROOT / "figure2_validation" / "structures.json" DATA = PAPER_ROOT / "data" # symlink → scientific_testing/data + +def benchmark_codes(): + """Benchmark PDB codes: every ``data/{code}/`` holding a deposited model. + + The source of truth since ``figure2_validation/structures.json`` was retired + with the shake-recovery figure. + """ + if not DATA.is_dir(): + raise SystemExit(f"no benchmark data at {DATA}; pass --codes explicitly") + return sorted( + d.name for d in DATA.iterdir() + if d.is_dir() and ((d / f"{d.name}.pdb").exists() + or (d / f"{d.name}.cif").exists()) + ) + FASTA_DIR = HERE / "fasta" MANIFEST_JSON = HERE / "manifest.json" SUMMARY_CSV = HERE / "manifest_summary.csv" @@ -285,7 +307,7 @@ def main(): ap.add_argument( "--codes", nargs="+", - help="Explicit PDB codes to process (default: all in structures.json).", + help="Explicit PDB codes to process (default: every code under data/).", ) ap.add_argument( "--limit", type=int, default=None, help="Process only the first N codes." @@ -298,10 +320,7 @@ def main(): ) args = ap.parse_args() - if args.codes: - codes = list(args.codes) - else: - codes = json.loads(STRUCTURES_FILE.read_text()) + codes = list(args.codes) if args.codes else benchmark_codes() if args.limit: codes = codes[: args.limit] diff --git a/paper/figure2_alphafold_start/figures/figure_af_benchmark.png b/paper/figure2_alphafold_start/figures/figure_af_benchmark.png index 3a28b80b..f16f4e88 100644 Binary files a/paper/figure2_alphafold_start/figures/figure_af_benchmark.png and b/paper/figure2_alphafold_start/figures/figure_af_benchmark.png differ diff --git a/paper/figure2_alphafold_start/mode_results.csv b/paper/figure2_alphafold_start/mode_results.csv new file mode 100644 index 00000000..2a1d35f9 --- /dev/null +++ b/paper/figure2_alphafold_start/mode_results.csv @@ -0,0 +1,5 @@ +engine,n,median_rwork,median_rfree,overfit_gap +ml,750,0.2695,0.317,0.0475 +ml_noalpha,750,0.2652,0.319,0.0539 +ml_full,750,0.271,0.3184,0.0474 +nll_beta,750,0.262,0.3203,0.0584 diff --git a/paper/figure2_alphafold_start/results.csv b/paper/figure2_alphafold_start/results.csv index 3296bfcd..a313d395 100644 --- a/paper/figure2_alphafold_start/results.csv +++ b/paper/figure2_alphafold_start/results.csv @@ -1,5 +1,5 @@ engine,n,median_rwork,median_rfree,overfit_gap -torchref,723,0.2749,0.3195,0.0446 -phenix,723,0.2745,0.3165,0.042 -refmac,723,0.2735,0.3161,0.0426 -prediction,723,0.4079,0.4084,0.0005 +torchref,725,0.2695,0.3165,0.047 +phenix,725,0.2744,0.3161,0.0417 +refmac,725,0.2719,0.3135,0.0416 +prediction,725,0.4078,0.4083,0.0005 diff --git a/paper/figure2_alphafold_start/run_af_pipeline.py b/paper/figure2_alphafold_start/run_af_pipeline.py index 187ea42e..dfe66955 100644 --- a/paper/figure2_alphafold_start/run_af_pipeline.py +++ b/paper/figure2_alphafold_start/run_af_pipeline.py @@ -2,34 +2,34 @@ """Self-contained pipeline for the AlphaFold-start benchmark arm. Refines the Phaser-placed AlphaFold models (figure2_alphafold_start/placed/) with -both TorchRef (with/without rigid body) and Phenix, validates every model with a -REFMAC5 zero-cycle run for a fair R-factor comparison, and collects the metrics. +TorchRef, REFMAC and phenix.refine, validates every model with a REFMAC5 +zero-cycle run for a fair R-factor comparison, and collects the metrics. The structure set is the MR-solved subset (mr_status.csv solved==1 / placed/*). Subcommands ----------- - refine --refiner {torchref,phenix} [--rigid-body] [--rigid-body-iter N] + refine --refiner {torchref,phenix,refmac} [--rigid-body] [--rigid-body-iter N] validate REFMAC 0-cycle on af_initial + each refined arm (validate.log co-located in each arm's run dir) analyze collect R-factors -> metrics/comparison.csv - migrate adopt in-flight runs + relocate old flat logs status queue + output summary -REFMAC submit/parse logic mirrors figure2_validation/run_pipeline.py -(submit_refmac_jobs / _parse_refmac_log); copied here to keep this self-contained. +For Figure 2 itself, submit the three arms through +``analysis/submit_fig2_arms.py`` rather than calling ``refine`` once per engine: +it emits each structure's three arms adjacently, which Panel C's cross-engine +wall-clock comparison depends on. ``--refiner torchref`` here is the +weights/rigid-body variant used for side experiments; the canonical Figure-2 +TorchRef arm is ``analysis/submit_local_arm.py``. """ from __future__ import annotations import argparse import csv -import json import os import re -import shutil import subprocess -import sys from pathlib import Path import numpy as np @@ -44,19 +44,39 @@ DATA = PAPER / "data" PLACED = HERE / "placed" RUNS = HERE / "runs" -REFMAC_LOGS = RUNS / "refmac_logs" METRICS = RUNS / "metrics" MANIFEST = HERE / "manifest.json" MR_STATUS = HERE / "mr_status.csv" PYTHON = str(REPO / ".dev" / "bin" / "python") REFINE_SCRIPT = str(REPO / "torchref" / "cli" / "refine.py") -PHENIX_REFINE = str(PAPER / "figure2_validation" / "phenix_refinement" / "phenix_refine.sh") -CCP4_SETUP = "/afs/psi.ch/sys/psi.ra/MX/ccp4/7.1/ccp4-7.1/bin/ccp4.setup-sh" +# CCP4 8.0 from the node-local /opt tree. The AFS-hosted 7.1 this used to point at +# is gone: /afs is mounted only on the `afs-week` nodes now, so every refmac call +# (the REFMAC arm *and* the 0-cycle validation every arm is scored by) died with +# "refmac5: command not found". Verified present on epyc9335 (refmac5 reports +# "library version 8.0.003"). NB this is a REFMAC version change from the runs +# before 2026-08-11, which moves the validated R-factors and the geometry RMSZ +# table Figure 2b reads — not only TorchRef changed between those figures. +CCP4_SETUP = "/opt/psi/MX/ccp4/8.0/ccp4-8.0/bin/ccp4.setup-sh" + +# Source the phenix env directly rather than `module load`: the modulefile uses an +# unsupported `module-url` command and there is no `module` on the batch nodes at +# all, so `module load phenix/...` fails with "Unable to locate a modulefile". +# Same approach (and same version) as analysis/crossscore_array.sh, so the +# refinement and the scoring run one phenix. +PHENIX_ENV = "/opt/psi/MX/phenix/1.21.1-5286/phenix-1.21.1-5286/phenix_env.sh" + +# One CPU model for every refinement arm. Figure 2c compares wall-clock ACROSS +# engines, and `hour`/`day` span Xeon 6152/6230/6230R and EPYC 7453/9335, so +# without a constraint each engine draws a different hardware mix — a systematic +# per-engine bias, not noise that n=767 averages away. The same epyc9335 nodes +# belong to hour/day/week, so constraining does not change the partition each arm +# uses. Matches extended_figures/exF4/submit_singlecore.py, which re-times the +# same refinements at 1 core. +CPU_MODEL = "cpu_epyc9335" # Refinement arms (af_initial = the placed search model, before refinement). -ARMS = ["af_initial", "torchref_norb", "torchref_rb", "phenix_norb", "phenix_rb", - "refmac"] +ARMS = ["af_initial", "refmac", "phenix_norb", "torchref"] def _mtz(code): @@ -67,11 +87,9 @@ def model_path(code, arm): """Resolve the PDB for a given code+arm (may not exist yet).""" if arm == "af_initial": return PLACED / f"{code}_af.pdb" - if arm == "torchref_norb": - return RUNS / "torchref_norb" / "results" / code / "default" / "refined.pdb" - if arm == "torchref_rb": - return RUNS / "torchref_rb" / "results" / code / "default" / "refined.pdb" - if arm in ("phenix_norb", "phenix_rb"): + if arm == "torchref": + return RUNS / "torchref" / code / "refined.pdb" + if arm == "phenix_norb": return RUNS / arm / code / f"{code}_refined_001.pdb" if arm == "refmac": return RUNS / "refmac" / code / "refined.pdb" @@ -124,6 +142,110 @@ def _sbatch(script_text, script_path, dry_run): return None +# ────────────────────────────────────────────────────────────────────────────── +# refine — per-arm sbatch script builders +# +# Module-level so analysis/submit_fig2_arms.py can emit a structure's arms +# adjacently (see its docstring for why interleaving matters for Figure 2c) +# without re-deriving the flag sets. +# ────────────────────────────────────────────────────────────────────────────── + +def script_refmac(code, pdb, mtz, outdir, cycles=10, constraint=CPU_MODEL): + """Restrained REFMAC refinement from the placed AF model. + + Same engine / CCP4 setup / MTZ labels as the 0-cycle validation + (:func:`cmd_validate`); the only differences are NCYCLES>0 and capturing + XYZOUT. AF models are protein-only, so REFMAC's built-in monomer library + suffices (no ligand dictionaries needed). REFMAC picks up FreeR_flag + automatically, holding out the same free set the validation scores against. + + stdout lands in ``refmac.log``, which is also where the runtime ("Elapsed:") + and the per-cycle R-factor table are parsed from. + """ + out = outdir / "refined.pdb" + return f"""#!/bin/bash +#SBATCH --job-name=af_refmac_{code} +#SBATCH --partition=hour +#SBATCH --constraint={constraint} +#SBATCH --cpus-per-task=4 +#SBATCH --time=00:30:00 +#SBATCH --mem=2G +#SBATCH --output={outdir / 'refmac.log'} +#SBATCH --error={outdir / 'refmac.log'} + +source {CCP4_SETUP} +TEMP_DIR=/tmp/refmac_refine_{code}_${{SLURM_JOB_ID}} +mkdir -p $TEMP_DIR && cd $TEMP_DIR +export CCP4_SCR=$TEMP_DIR +cp {pdb} input.pdb +cp {mtz} input.mtz +refmac5 HKLIN input.mtz HKLOUT output.mtz XYZIN input.pdb XYZOUT output.pdb << EOF +NCYCLES {cycles} +MAKE HYDR NO +END +EOF +cp output.pdb {out} +cd / && rm -rf $TEMP_DIR +""" + + +def script_phenix(code, pdb, mtz, outdir, cycles=10, constraint=CPU_MODEL): + """phenix.refine from the placed AF model, no rigid body. + + The flag set is fixed by what the comparison has to be: automatic + target-weight optimization is OFF because phenix's default runs a + per-macrocycle weight grid-search (~2.4x slower) that no other engine does, + and the Ramachandran restraint is OFF to match. AF models are protein-only, + so no ligand restraints are needed. + + Runs in ``outdir`` because phenix writes beside its cwd and + ``aggregate_figure_metrics.runtime_phenix`` reads the epoch stamps out of + ``{{code}}_refined_001.log`` there. CRYST1 "None" in the Z field is sed-fixed + first, or phenix rejects the file. + + Identical flags and phenix version to + ``extended_figures/exF4/submit_singlecore.py`` apart from ``nproc``, so exF4 is + a like-for-like re-timing of this run at 1 core. + + Every ``--`` flag precedes the positional arguments. phenix.refine's CLI takes + two variadic positional groups (``files`` then ``phil``) and cannot split them + across an option, so a flag in the middle makes it reject every argument after + the model and data files. + """ + return f"""#!/bin/bash +#SBATCH --job-name=af_phenix_{code} +#SBATCH --partition=day +#SBATCH --constraint={constraint} +#SBATCH --cpus-per-task=4 +#SBATCH --time=04:00:00 +#SBATCH --mem=8G +#SBATCH --output={outdir / 'phenix_refine.log'} +#SBATCH --error={outdir / 'phenix_refine.log'} + +source {PHENIX_ENV} +cd {outdir} +if grep -q "^CRYST1.*None" {pdb}; then + sed 's/\\(CRYST1.*P [0-9]* *[0-9]* *[0-9]* *\\)None/\\1 12/' {pdb} > input.pdb +else + cp {pdb} input.pdb +fi +phenix.refine --overwrite --quiet \\ + input.pdb {mtz} \\ + output.prefix={code}_refined \\ + refinement.main.number_of_macro_cycles={cycles} \\ + refinement.main.nproc=4 \\ + refinement.refine.strategy=individual_sites+individual_adp+occupancies \\ + refinement.main.simulated_annealing=false \\ + refinement.target_weights.optimize_xyz_weight=false \\ + refinement.target_weights.optimize_adp_weight=false \\ + refinement.main.bulk_solvent_and_scale=true \\ + refinement.main.ordered_solvent=false \\ + refinement.ordered_solvent.mode=every_macro_cycle \\ + refinement.pdb_interpretation.ramachandran_plot_restraints.enabled=false \\ + write_def_file=false write_eff_file=false write_geo_file=false --quiet +""" + + # ────────────────────────────────────────────────────────────────────────────── # refine # ────────────────────────────────────────────────────────────────────────────── @@ -163,20 +285,15 @@ def cmd_refine(args): -n {args.n_cycles} \\ --mode separate \\ --xray-mode {args.xray_mode} \\ - --weights '{{"adp": {args.adp_weight}}}' \\ - --sigma-m-scale {args.sigma_m_scale}{rb_line} + --weights '{{"adp": {args.adp_weight}}}'{rb_line} """ if _sbatch(script, tmp / f"ref_{code}.sh", args.dry_run) or args.dry_run: submitted += 1 - elif args.refiner == "refmac": - # Restrained REFMAC refinement from the placed AF model. Same engine / - # CCP4 setup / MTZ labels as the 0-cycle validation (cmd_validate); the - # only differences are NCYCLES>0 and capturing XYZOUT. AF models are - # protein-only, so REFMAC's built-in monomer library suffices (no - # ligand dictionaries needed). REFMAC picks up FreeR_flag automatically, - # holding out the same free set the validation scores against. - arm = "refmac" + else: # refmac / phenix + arm = "refmac" if args.refiner == "refmac" else "phenix_norb" + build = script_refmac if args.refiner == "refmac" else script_phenix + cycles = args.refmac_cycles if args.refiner == "refmac" else args.n_cycles tmp = RUNS / arm / "tmp_scripts" for code in codes: pdb, mtz = PLACED / f"{code}_af.pdb", _mtz(code) @@ -184,61 +301,20 @@ def cmd_refine(args): missing += 1 continue outdir = RUNS / arm / code - out = outdir / "refined.pdb" - if out.exists() and not args.force: + if model_path(code, arm).exists() and not args.force: skipped += 1 continue if not args.dry_run: outdir.mkdir(parents=True, exist_ok=True) - script = f"""#!/bin/bash -#SBATCH --job-name=af_refmac_{code} -#SBATCH --partition=hour -#SBATCH --cpus-per-task=4 -#SBATCH --time=00:30:00 -#SBATCH --mem=2G -#SBATCH --output={outdir / 'refmac.log'} -#SBATCH --error={outdir / 'refmac.log'} - -source {CCP4_SETUP} -TEMP_DIR=/tmp/refmac_refine_{code}_${{SLURM_JOB_ID}} -mkdir -p $TEMP_DIR && cd $TEMP_DIR -export CCP4_SCR=$TEMP_DIR -cp {pdb} input.pdb -cp {mtz} input.mtz -refmac5 HKLIN input.mtz HKLOUT output.mtz XYZIN input.pdb XYZOUT output.pdb << EOF -NCYCLES {args.refmac_cycles} -MAKE HYDR NO -END -EOF -cp output.pdb {out} -cd / && rm -rf $TEMP_DIR -""" - if _sbatch(script, tmp / f"refmac_{code}.sh", args.dry_run) or args.dry_run: + script = build(code, pdb, mtz, outdir, cycles=cycles, + constraint=args.constraint) + if args.dry_run and submitted == 0: + print("── example sbatch script ──") + print(script) + print("───────────────────────────") + if _sbatch(script, tmp / f"{args.refiner}_{code}.sh", args.dry_run) or args.dry_run: submitted += 1 - else: # phenix - rigid = "rb" if args.rigid_body else "norb" - arm = f"phenix_{rigid}" - for code in codes: - if not (PLACED / f"{code}_af.pdb").exists() or not _mtz(code).exists(): - missing += 1 - continue - out = RUNS / arm / code / f"{code}_refined_001.pdb" - if out.exists() and not args.force: - skipped += 1 - continue - if args.dry_run: - print(f" [DRY-RUN] sbatch {PHENIX_REFINE} {code} af {rigid}") - submitted += 1 - continue - try: - subprocess.run(["sbatch", "--job-name", f"phenix_{rigid}_{code}", - PHENIX_REFINE, code, "af", rigid], check=True, - capture_output=True, text=True) - submitted += 1 - except subprocess.CalledProcessError as e: - print(f" FAILED {code}: {e.stderr.strip()}") - print(f"\n{args.refiner} refine: submitted={submitted}, " f"skipped={skipped}, missing={missing}") @@ -370,59 +446,6 @@ def medians(subset): print(f" {arm:14s} {med:.4f} (n={n})" if med == med else f" {arm:14s} -") -# ────────────────────────────────────────────────────────────────────────────── -# migrate (adopt in-flight runs) -# ────────────────────────────────────────────────────────────────────────────── - -MIGRATIONS = [ - (PAPER / "figure2_validation" / "experiments" / "af_start_v1", RUNS / "torchref_norb"), - (PAPER / "figure2_validation" / "experiments" / "af_start_rb", RUNS / "torchref_rb"), - (PAPER / "phenix_refinements_af", RUNS / "phenix_rb"), -] - - -def cmd_migrate(args): - RUNS.mkdir(parents=True, exist_ok=True) - for src, dst in MIGRATIONS: - if dst.exists(): - print(f"SKIP {dst.name}: destination already exists") - continue - if not src.exists(): - print(f"SKIP {dst.name}: source {src} not found") - continue - print(f"MOVE {src} -> {dst}") - if not args.dry_run: - shutil.move(str(src), str(dst)) - - # Relocate the old flat validation logs (refmac_logs/{code}_{arm}.log) into - # their co-located run dirs so the already-computed validations are reused - # rather than re-submitted. Arm names contain underscores and PDB codes do - # not, so match the longest arm suffix to split the stem unambiguously. - moved = unmatched = collided = 0 - arms_by_len = sorted(ARMS, key=len, reverse=True) - if REFMAC_LOGS.exists(): - for old in sorted(REFMAC_LOGS.glob("*.log")): - stem = old.stem - arm = next((a for a in arms_by_len if stem.endswith("_" + a)), None) - if arm is None: - unmatched += 1 - continue - code = stem[: -(len(arm) + 1)] - dst = validate_log(code, arm) - if dst.exists(): - collided += 1 - continue - if not args.dry_run: - dst.parent.mkdir(parents=True, exist_ok=True) - shutil.move(str(old), str(dst)) - moved += 1 - print(f"validation logs: {moved} relocated, {collided} already present, " - f"{unmatched} unmatched") - - if args.dry_run: - print("(dry-run; nothing moved)") - - # ────────────────────────────────────────────────────────────────────────────── # status # ────────────────────────────────────────────────────────────────────────────── @@ -474,7 +497,11 @@ def common(p): help="Group weight on the entire ADP loss (locked default 0.02; " "see DEFAULT_GROUP_WEIGHTS).") p.add_argument("--xray-mode", default="ml") - p.add_argument("--sigma-m-scale", type=float, default=1.0) + p.add_argument("--constraint", default=CPU_MODEL, + help="SLURM --constraint for the refmac/phenix arms. One CPU " + "model across engines is what makes Figure 2c's " + "cross-engine wall-clock comparison meaningful; see " + "CPU_MODEL.") p.add_argument("--dry-run", action="store_true") p.add_argument("--force", action="store_true") p.set_defaults(func=cmd_refine) @@ -489,10 +516,6 @@ def common(p): common(p) p.set_defaults(func=cmd_analyze) - p = sub.add_parser("migrate") - p.add_argument("--dry-run", action="store_true") - p.set_defaults(func=cmd_migrate) - p = sub.add_parser("status") p.set_defaults(func=cmd_status) diff --git a/paper/figure2_alphafold_start/run_mr_one.sh b/paper/figure2_alphafold_start/run_mr_one.sh index 4154ba90..271b0197 100644 --- a/paper/figure2_alphafold_start/run_mr_one.sh +++ b/paper/figure2_alphafold_start/run_mr_one.sh @@ -10,7 +10,7 @@ set -o pipefail REPO=/das/work/p17/p17490/Peter/Library/work_trees_torchref/review AFDIR="$REPO/paper/figure2_alphafold_start" -PHENIX_ENV=/afs/psi.ch/sys/psi.ra/MX/phenix/phenix-1.20-4459/phenix_env.sh +PHENIX_ENV=/opt/psi/MX/phenix/1.21.1-5286/phenix-1.21.1-5286/phenix_env.sh code="${1:?usage: run_mr_one.sh CODE}" placed="$AFDIR/placed/$code"_af.pdb diff --git a/paper/figure3_performance/data/fcalc/results_20260805_124020/1DAW_gpu.json b/paper/figure3_performance/data/fcalc/results_20260805_124020/1DAW_gpu.json deleted file mode 100644 index 459fe887..00000000 --- a/paper/figure3_performance/data/fcalc/results_20260805_124020/1DAW_gpu.json +++ /dev/null @@ -1,84 +0,0 @@ -{ - "device": "cuda", - "structure": "1DAW", - "n_threads": 1, - "n_iterations": 10, - "n_warmup": 3, - "n_atoms": 3051, - "n_reflections": 23356, - "d_min": 2.050076961517334, - "torch_threads": 1, - "torchref": { - "iteration_times": [ - 0.0007870548870414495, - 0.0007434480357915163, - 0.0007182320114225149, - 0.0007166499271988869, - 0.0007038561161607504, - 0.0007154869381338358, - 0.0006981859914958477, - 0.0006955522112548351, - 0.0007033601868897676, - 0.0006818070542067289 - ], - "total_time": 0.007163633359596133, - "mean_time": 0.0007163633359596133, - "min_time": 0.0006818070542067289, - "max_time": 0.0007870548870414495 - }, - "torchref_fwd_graph": { - "iteration_times": [ - 0.0007252148352563381, - 0.0007796981371939182, - 0.0008058738894760609, - 0.0008003858383744955, - 0.0007217691745609045, - 0.0006672290619462729, - 0.0006752510089427233, - 0.0006551691330969334, - 0.0006549020763486624, - 0.000658717006444931 - ], - "total_time": 0.00714421016164124, - "mean_time": 0.000714421016164124, - "min_time": 0.0006549020763486624, - "max_time": 0.0008058738894760609 - }, - "torchref_bwd_only": { - "iteration_times": [ - 0.0012511450331658125, - 0.0009712779428809881, - 0.000749628059566021, - 0.0006855430547147989, - 0.0006847449112683535, - 0.0006792629137635231, - 0.0006839020643383265, - 0.0007058889605104923, - 0.0007740191649645567, - 0.0009409270714968443 - ], - "total_time": 0.008126339176669717, - "mean_time": 0.0008126339176669717, - "min_time": 0.0006792629137635231, - "max_time": 0.0012511450331658125 - }, - "torchref_fwd_bwd": { - "iteration_times": [ - 0.0015533191617578268, - 0.0014923249837011099, - 0.001491247909143567, - 0.001454013865441084, - 0.0014702309854328632, - 0.0014661159366369247, - 0.001576088136062026, - 0.0017581339925527573, - 0.0015340198297053576, - 0.0013495399616658688 - ], - "total_time": 0.015145034762099385, - "mean_time": 0.0015145034762099386, - "min_time": 0.0013495399616658688, - "max_time": 0.0017581339925527573 - }, - "gpu_name": "NVIDIA A100-PCIE-40GB" -} \ No newline at end of file diff --git a/paper/figure3_performance/data/fcalc/results_20260805_124020/1DAW_threads_01.json b/paper/figure3_performance/data/fcalc/results_20260805_124020/1DAW_threads_01.json deleted file mode 100644 index 0409a19d..00000000 --- a/paper/figure3_performance/data/fcalc/results_20260805_124020/1DAW_threads_01.json +++ /dev/null @@ -1,101 +0,0 @@ -{ - "device": "cpu", - "structure": "1DAW", - "n_threads": 1, - "n_iterations": 10, - "n_warmup": 3, - "n_atoms": 3051, - "n_reflections": 23356, - "d_min": 2.050076961517334, - "torch_threads": 1, - "torchref": { - "iteration_times": [ - 0.0643380640540272, - 0.06142694386653602, - 0.06836370821110904, - 0.06971242791041732, - 0.06619852501899004, - 0.06243843981064856, - 0.06535730883479118, - 0.06715058605186641, - 0.06411879509687424, - 0.061333846068009734 - ], - "total_time": 0.6504386449232697, - "mean_time": 0.06504386449232698, - "min_time": 0.061333846068009734, - "max_time": 0.06971242791041732 - }, - "torchref_fwd_graph": { - "iteration_times": [ - 0.06446243706159294, - 0.06365327117964625, - 0.062204563058912754, - 0.06319028208963573, - 0.07067910279147327, - 0.06737752491608262, - 0.06514279288239777, - 0.06288590910844505, - 0.06316519598476589, - 0.06333363987505436 - ], - "total_time": 0.6460947189480066, - "mean_time": 0.06460947189480067, - "min_time": 0.062204563058912754, - "max_time": 0.07067910279147327 - }, - 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b/paper/figure3_performance/data/fcalc/results_20260805_124020/cpu_model.txt deleted file mode 100644 index 4428dbef..00000000 --- a/paper/figure3_performance/data/fcalc/results_20260805_124020/cpu_model.txt +++ /dev/null @@ -1 +0,0 @@ -cpu_xeon6230R diff --git a/paper/figure3_performance/data/fcalc/results_20260805_124020/structures.txt b/paper/figure3_performance/data/fcalc/results_20260805_124020/structures.txt deleted file mode 100644 index 4b3363fb..00000000 --- a/paper/figure3_performance/data/fcalc/results_20260805_124020/structures.txt +++ /dev/null @@ -1,10 +0,0 @@ -1DAW -2DQ6 -3A5V -3E98 -3GR5 -3K7M -3VRJ -4BX9 -5BOV -6G9X diff --git a/paper/figure3_performance/data/fcalc/results_20260805_124020/summary.csv b/paper/figure3_performance/data/fcalc/results_20260805_124020/summary.csv deleted file mode 100644 index 24637281..00000000 --- a/paper/figure3_performance/data/fcalc/results_20260805_124020/summary.csv +++ /dev/null @@ -1,71 +0,0 @@ -structure,device,n_threads,torchref_mean,torchref_min,torchref_max,torchref_speedup,torchref_efficiency,torchref_fwd_graph_mean,torchref_fwd_graph_min,torchref_fwd_graph_max,torchref_fwd_graph_speedup,torchref_bwd_only_mean,torchref_bwd_only_min,torchref_bwd_only_max,torchref_bwd_only_speedup,torchref_fwd_bwd_mean,torchref_fwd_bwd_min,torchref_fwd_bwd_max,torchref_fwd_bwd_speedup,cctbx_mean,cctbx_min,cctbx_max,cctbx_speedup,cctbx_efficiency,n_iterations,n_atoms,n_reflections,d_min -1DAW,cpu,1,0.065044,0.061334,0.069712,1.000,1.000,0.064609,0.062205,0.070679,1.000,0.080602,0.077359,0.082764,1.000,0.145362,0.141478,0.150245,1.000,0.046975,0.046248,0.047760,1.000,1.000,10,3051,23356,2.050076961517334 -1DAW,cpu,2,0.059198,0.058144,0.062600,1.099,0.549,0.058733,0.057607,0.060069,1.100,0.040484,0.039530,0.041998,1.991,0.097945,0.096265,0.100774,1.484,0.044940,0.044705,0.045430,1.045,0.523,10,3051,23356,2.050076961517334 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-2DQ6,cpu,16,0.060422,0.059016,0.062216,8.284,0.518,0.057633,0.056319,0.058671,8.681,0.063941,0.061369,0.069195,8.754,0.123152,0.116369,0.135700,8.643,0.486635,0.481398,0.493376,1.003,0.063,10,8066,228276,1.5000840425491333 -2DQ6,cpu,32,0.042725,0.041870,0.043441,11.716,0.366,0.041763,0.041405,0.042413,11.980,0.048584,0.045699,0.053758,11.521,0.087383,0.083990,0.099675,12.181,0.471394,0.466894,0.476511,1.035,0.032,10,8066,228276,1.5000840425491333 -3A5V,cpu,1,0.167671,0.166172,0.171122,1.000,1.000,0.167673,0.166922,0.168293,1.000,0.169544,0.168093,0.171144,1.000,0.338278,0.336217,0.339722,1.000,0.175007,0.173349,0.176313,1.000,1.000,10,3896,45408,2.0000617504119873 -3A5V,cpu,2,0.111458,0.110558,0.113393,1.504,0.752,0.110834,0.110065,0.111739,1.513,0.094116,0.092527,0.096021,1.801,0.203565,0.202354,0.204778,1.662,0.176255,0.172087,0.179492,0.993,0.496,10,3896,45408,2.0000617504119873 -3A5V,cpu,4,0.073864,0.073329,0.075659,2.270,0.568,0.076709,0.073312,0.084993,2.186,0.058808,0.055687,0.062070,2.883,0.133538,0.130044,0.141063,2.533,0.178207,0.174256,0.182296,0.982,0.246,10,3896,45408,2.0000617504119873 -3A5V,cpu,8,0.052196,0.051147,0.053481,3.212,0.402,0.050531,0.050246,0.050917,3.318,0.037401,0.036362,0.039368,4.533,0.085695,0.083545,0.086785,3.947,0.176252,0.174128,0.179188,0.993,0.124,10,3896,45408,2.0000617504119873 -3A5V,cpu,16,0.036680,0.035033,0.044418,4.571,0.286,0.034344,0.033954,0.035756,4.882,0.030358,0.029388,0.032764,5.585,0.059134,0.057182,0.060841,5.721,0.175473,0.173930,0.176682,0.997,0.062,10,3896,45408,2.0000617504119873 -3A5V,cpu,32,0.023669,0.021930,0.033217,7.084,0.221,0.021624,0.021179,0.022501,7.754,0.022690,0.022019,0.023863,7.472,0.044036,0.042721,0.046132,7.682,0.172021,0.170607,0.173695,1.017,0.032,10,3896,45408,2.0000617504119873 -3E98,cpu,1,0.043711,0.043436,0.044149,1.000,1.000,0.043845,0.042252,0.045179,1.000,0.051376,0.050038,0.052034,1.000,0.094765,0.092754,0.096907,1.000,0.030708,0.030484,0.030904,1.000,1.000,10,2791,20486,2.4300224781036377 -3E98,cpu,2,0.035187,0.034903,0.035896,1.242,0.621,0.033904,0.033458,0.035467,1.293,0.026360,0.025486,0.027272,1.949,0.061289,0.060200,0.062875,1.546,0.028292,0.028203,0.028444,1.085,0.543,10,2791,20486,2.4300224781036377 -3E98,cpu,4,0.019164,0.018033,0.021828,2.281,0.570,0.019158,0.018093,0.019607,2.289,0.014881,0.014646,0.015658,3.452,0.034794,0.033881,0.036303,2.724,0.028392,0.028273,0.028793,1.082,0.270,10,2791,20486,2.4300224781036377 -3E98,cpu,8,0.013337,0.013233,0.013420,3.278,0.410,0.012371,0.012242,0.012938,3.544,0.008473,0.008144,0.009340,6.064,0.021238,0.020538,0.022806,4.462,0.028238,0.028166,0.028365,1.087,0.136,10,2791,20486,2.4300224781036377 -3E98,cpu,16,0.009675,0.008990,0.010623,4.518,0.282,0.009488,0.008798,0.010938,4.621,0.006646,0.006371,0.007787,7.731,0.016680,0.015210,0.019074,5.682,0.031250,0.030407,0.032595,0.983,0.061,10,2791,20486,2.4300224781036377 -3E98,cpu,32,0.007027,0.006508,0.008533,6.220,0.194,0.006522,0.006465,0.006606,6.723,0.004621,0.004065,0.005382,11.118,0.011155,0.010483,0.012789,8.496,0.028329,0.028263,0.028374,1.084,0.034,10,2791,20486,2.4300224781036377 -3GR5,cpu,1,0.070271,0.069554,0.072114,1.000,1.000,0.065272,0.064925,0.065574,1.000,0.067664,0.062122,0.077039,1.000,0.136338,0.121390,0.148568,1.000,0.058457,0.056380,0.063027,1.000,1.000,10,1329,20942,2.0505518913269043 -3GR5,cpu,2,0.050386,0.049991,0.050963,1.395,0.697,0.048333,0.047850,0.048656,1.350,0.038431,0.035188,0.041257,1.761,0.088161,0.079953,0.096180,1.546,0.060343,0.059690,0.060981,0.969,0.484,10,1329,20942,2.0505518913269043 -3GR5,cpu,4,0.029449,0.027514,0.041055,2.386,0.597,0.025830,0.025719,0.025956,2.527,0.020836,0.019612,0.024262,3.247,0.047364,0.042760,0.052293,2.878,0.056950,0.056439,0.057844,1.026,0.257,10,1329,20942,2.0505518913269043 -3GR5,cpu,8,0.017878,0.017795,0.017996,3.931,0.491,0.016666,0.016553,0.016762,3.916,0.014890,0.013536,0.016951,4.544,0.030367,0.028063,0.036073,4.490,0.056988,0.055638,0.061052,1.026,0.128,10,1329,20942,2.0505518913269043 -3GR5,cpu,16,0.013500,0.013345,0.013753,5.205,0.325,0.011531,0.010648,0.013364,5.661,0.011065,0.009627,0.012919,6.115,0.022178,0.019673,0.025741,6.147,0.059089,0.058066,0.061772,0.989,0.062,10,1329,20942,2.0505518913269043 -3GR5,cpu,32,0.009660,0.009526,0.009874,7.275,0.227,0.008886,0.008751,0.009247,7.346,0.010386,0.009259,0.015147,6.515,0.018160,0.014684,0.020537,7.508,0.057218,0.056168,0.059109,1.022,0.032,10,1329,20942,2.0505518913269043 -3K7M,cpu,1,0.320759,0.319748,0.322581,1.000,1.000,0.321292,0.319809,0.326269,1.000,0.327875,0.325540,0.330494,1.000,0.650084,0.646692,0.654032,1.000,0.340458,0.337930,0.342771,1.000,1.000,10,4048,55080,1.9523898363113403 -3K7M,cpu,2,0.202884,0.201659,0.207870,1.581,0.790,0.202950,0.202084,0.204283,1.583,0.180404,0.178700,0.183492,1.817,0.386415,0.383928,0.388586,1.682,0.339867,0.338465,0.343421,1.002,0.501,10,4048,55080,1.9523898363113403 -3K7M,cpu,4,0.122084,0.117952,0.126539,2.627,0.657,0.121381,0.118574,0.122786,2.647,0.111195,0.109716,0.112735,2.949,0.233287,0.230217,0.236397,2.787,0.350384,0.346851,0.352947,0.972,0.243,10,4048,55080,1.9523898363113403 -3K7M,cpu,8,0.080449,0.078562,0.082304,3.987,0.498,0.081118,0.079439,0.082768,3.961,0.076023,0.069889,0.082483,4.313,0.159764,0.155150,0.164230,4.069,0.339126,0.335720,0.343573,1.004,0.125,10,4048,55080,1.9523898363113403 -3K7M,cpu,16,0.056701,0.053606,0.060747,5.657,0.354,0.055559,0.053485,0.057370,5.783,0.061014,0.056252,0.067072,5.374,0.105811,0.103225,0.109605,6.144,0.340538,0.338746,0.344932,1.000,0.062,10,4048,55080,1.9523898363113403 -3K7M,cpu,32,0.043658,0.042622,0.045158,7.347,0.230,0.043030,0.042001,0.045898,7.467,0.053907,0.052327,0.056391,6.082,0.088228,0.087065,0.090487,7.368,0.338621,0.335393,0.341179,1.005,0.031,10,4048,55080,1.9523898363113403 -3VRJ,cpu,1,0.067202,0.065695,0.069408,1.000,1.000,0.067696,0.066310,0.069704,1.000,0.081368,0.079706,0.085793,1.000,0.148672,0.146231,0.151097,1.000,0.045788,0.045119,0.046753,1.000,1.000,10,3609,34613,1.900006651878357 -3VRJ,cpu,2,0.055353,0.054230,0.056174,1.214,0.607,0.054533,0.053775,0.055315,1.241,0.040652,0.040039,0.041423,2.002,0.096562,0.095545,0.099592,1.540,0.044265,0.043676,0.045926,1.034,0.517,10,3609,34613,1.900006651878357 -3VRJ,cpu,4,0.031240,0.030216,0.032428,2.151,0.538,0.031275,0.030319,0.033659,2.165,0.022984,0.022112,0.024437,3.540,0.056329,0.055061,0.060821,2.639,0.044308,0.043978,0.045679,1.033,0.258,10,3609,34613,1.900006651878357 -3VRJ,cpu,8,0.020247,0.019265,0.021087,3.319,0.415,0.019768,0.019054,0.020919,3.425,0.012959,0.012610,0.013320,6.279,0.033336,0.031966,0.037396,4.460,0.044194,0.043819,0.045267,1.036,0.130,10,3609,34613,1.900006651878357 -3VRJ,cpu,16,0.011277,0.010315,0.012952,5.959,0.372,0.012009,0.010834,0.012947,5.637,0.008624,0.007763,0.009546,9.435,0.019402,0.018439,0.020649,7.663,0.044266,0.043871,0.046090,1.034,0.065,10,3609,34613,1.900006651878357 -3VRJ,cpu,32,0.009301,0.007933,0.010553,7.225,0.226,0.008328,0.007902,0.009552,8.129,0.006738,0.005986,0.007447,12.076,0.015428,0.014196,0.017975,9.637,0.043979,0.043841,0.044281,1.041,0.033,10,3609,34613,1.900006651878357 -4BX9,cpu,1,0.267705,0.264695,0.272377,1.000,1.000,0.267696,0.262711,0.273523,1.000,0.520550,0.513678,0.525957,1.000,0.788904,0.777703,0.798376,1.000,0.335142,0.331703,0.339170,1.000,1.000,10,10193,68468,2.6000428199768066 -4BX9,cpu,2,0.209260,0.206401,0.218310,1.279,0.640,0.209106,0.206670,0.212385,1.280,0.285887,0.283488,0.288356,1.821,0.497142,0.493072,0.500726,1.587,0.325169,0.323279,0.329539,1.031,0.515,10,10193,68468,2.6000428199768066 -4BX9,cpu,4,0.126190,0.125041,0.126686,2.121,0.530,0.129281,0.125150,0.134556,2.071,0.154350,0.149747,0.157363,3.373,0.282803,0.277625,0.286734,2.790,0.317239,0.314347,0.327520,1.056,0.264,10,10193,68468,2.6000428199768066 -4BX9,cpu,8,0.073536,0.071946,0.077696,3.640,0.455,0.075237,0.072069,0.081278,3.558,0.085437,0.084566,0.087201,6.093,0.158955,0.154241,0.170300,4.963,0.335548,0.333011,0.337768,0.999,0.125,10,10193,68468,2.6000428199768066 -4BX9,cpu,16,0.046251,0.045602,0.046893,5.788,0.362,0.044454,0.043878,0.044940,6.022,0.055509,0.053771,0.061114,9.378,0.098560,0.097455,0.099990,8.004,0.320113,0.318270,0.325148,1.047,0.065,10,10193,68468,2.6000428199768066 -4BX9,cpu,32,0.030220,0.029361,0.031713,8.858,0.277,0.030369,0.029197,0.037738,8.815,0.040767,0.039687,0.042915,12.769,0.069123,0.066592,0.070908,11.413,0.314939,0.311649,0.324192,1.064,0.033,10,10193,68468,2.6000428199768066 -5BOV,cpu,1,0.332193,0.329713,0.335842,1.000,1.000,0.329002,0.324744,0.334275,1.000,0.706631,0.703020,0.712207,1.000,1.039894,1.026608,1.072901,1.000,0.274366,0.271368,0.281490,1.000,1.000,10,11415,150946,1.6000229120254517 -5BOV,cpu,2,0.188905,0.185766,0.192537,1.759,0.879,0.190283,0.186739,0.193251,1.729,0.380458,0.377140,0.383837,1.857,0.567774,0.560665,0.575398,1.832,0.273489,0.272213,0.275068,1.003,0.502,10,11415,150946,1.6000229120254517 -5BOV,cpu,4,0.107399,0.104896,0.118379,3.093,0.773,0.105462,0.103001,0.107406,3.120,0.221599,0.219780,0.223558,3.189,0.327144,0.321745,0.335941,3.179,0.274875,0.272168,0.282210,0.998,0.250,10,11415,150946,1.6000229120254517 -5BOV,cpu,8,0.060213,0.058936,0.061711,5.517,0.690,0.061750,0.058466,0.076878,5.328,0.115677,0.114294,0.117955,6.109,0.175377,0.172506,0.186491,5.929,0.291427,0.287898,0.303357,0.941,0.118,10,11415,150946,1.6000229120254517 -5BOV,cpu,16,0.034041,0.032955,0.035349,9.759,0.610,0.033361,0.032050,0.035648,9.862,0.069543,0.067711,0.073646,10.161,0.103206,0.100977,0.106849,10.076,0.270471,0.269102,0.271600,1.014,0.063,10,11415,150946,1.6000229120254517 -5BOV,cpu,32,0.023716,0.022851,0.025515,14.007,0.438,0.022536,0.021297,0.024918,14.599,0.042379,0.041482,0.043573,16.674,0.066928,0.064065,0.073040,15.537,0.272455,0.270134,0.276913,1.007,0.031,10,11415,150946,1.6000229120254517 -6G9X,cpu,1,0.206902,0.205606,0.210798,1.000,1.000,0.207387,0.205476,0.213626,1.000,0.464130,0.460978,0.467950,1.000,0.677949,0.671130,0.687421,1.000,0.272875,0.272048,0.275374,1.000,1.000,10,5932,62293,2.301983118057251 -6G9X,cpu,2,0.115135,0.114641,0.115758,1.797,0.899,0.119886,0.118695,0.121944,1.730,0.245899,0.241108,0.255487,1.887,0.361583,0.355839,0.369513,1.875,0.275347,0.271780,0.284865,0.991,0.496,10,5932,62293,2.301983118057251 -6G9X,cpu,4,0.083323,0.082254,0.085528,2.483,0.621,0.085571,0.083556,0.092261,2.424,0.167321,0.165313,0.169278,2.774,0.253374,0.250543,0.255858,2.676,0.295060,0.286848,0.305575,0.925,0.231,10,5932,62293,2.301983118057251 -6G9X,cpu,8,0.044955,0.044617,0.045277,4.602,0.575,0.045381,0.044685,0.047322,4.570,0.086823,0.085046,0.088883,5.346,0.133594,0.129502,0.138085,5.075,0.274392,0.273200,0.277783,0.994,0.124,10,5932,62293,2.301983118057251 -6G9X,cpu,16,0.031886,0.029873,0.033760,6.489,0.406,0.030209,0.029231,0.031605,6.865,0.055838,0.053880,0.056965,8.312,0.087184,0.084834,0.089514,7.776,0.276835,0.273674,0.282437,0.986,0.062,10,5932,62293,2.301983118057251 -6G9X,cpu,32,0.020137,0.019927,0.020554,10.275,0.321,0.020791,0.020001,0.022267,9.975,0.039095,0.037838,0.040419,11.872,0.059274,0.057498,0.061377,11.438,0.276078,0.273421,0.282247,0.988,0.031,10,5932,62293,2.301983118057251 -1DAW,gpu,0,0.000716,0.000682,0.000787,90.797,,0.000714,0.000655,0.000806,90.436,0.000813,0.000679,0.001251,99.186,0.001515,0.001350,0.001758,95.980,,,,,,10,3051,23356,2.050076961517334 -2DQ6,gpu,0,0.002627,0.002608,0.002683,190.582,,0.002638,0.002614,0.002752,189.671,0.003014,0.002934,0.003060,185.697,0.005500,0.005464,0.005575,193.538,,,,,,10,8066,228276,1.5000840425491333 -3A5V,gpu,0,0.001336,0.001222,0.001824,125.548,,0.001365,0.001307,0.001456,122.865,0.001374,0.001284,0.001445,123.355,0.002506,0.002364,0.002598,134.989,,,,,,10,3896,45408,2.0000617504119873 -3E98,gpu,0,0.000552,0.000542,0.000568,79.218,,0.000572,0.000564,0.000576,76.622,0.000624,0.000592,0.000768,82.326,0.001217,0.001187,0.001265,77.864,,,,,,10,2791,20486,2.4300224781036377 -3GR5,gpu,0,0.000790,0.000781,0.000813,88.978,,0.000819,0.000791,0.000856,79.661,0.000892,0.000818,0.000963,75.844,0.001595,0.001524,0.001762,85.466,,,,,,10,1329,20942,2.0505521297454834 -3K7M,gpu,0,0.001917,0.001907,0.001935,167.296,,0.001947,0.001913,0.002044,164.998,0.002079,0.001990,0.002174,157.735,0.003877,0.003851,0.003955,167.658,,,,,,10,4048,55080,1.9523898363113403 -3VRJ,gpu,0,0.000628,0.000617,0.000648,107.039,,0.000629,0.000622,0.000638,107.687,0.000943,0.000779,0.001026,86.261,0.001401,0.001297,0.001565,106.124,,,,,,10,3609,34613,1.9000064134597778 -4BX9,gpu,0,0.002570,0.002489,0.002818,104.156,,0.002540,0.002508,0.002637,105.375,0.002807,0.002681,0.003133,185.447,0.005153,0.005101,0.005379,153.084,,,,,,10,10193,68468,2.6000428199768066 -5BOV,gpu,0,0.002342,0.002316,0.002364,141.848,,0.002398,0.002339,0.002580,137.205,0.003256,0.003218,0.003320,217.039,0.005426,0.005382,0.005547,191.651,,,,,,10,11415,150946,1.6000231504440308 -6G9X,gpu,0,0.002107,0.002090,0.002136,98.204,,0.002139,0.002115,0.002240,96.943,0.002268,0.002175,0.002304,204.652,0.004251,0.004205,0.004381,159.479,,,,,,10,5932,62293,2.301983118057251 diff --git a/paper/figure3_performance/fcalc_benchmark/submit_fig3a_nodes.sh b/paper/figure3_performance/fcalc_benchmark/submit_fig3a_nodes.sh index 0dcedcb3..abdc02ce 100644 --- a/paper/figure3_performance/fcalc_benchmark/submit_fig3a_nodes.sh +++ b/paper/figure3_performance/fcalc_benchmark/submit_fig3a_nodes.sh @@ -8,6 +8,15 @@ # timed (contention-insensitive), so all structures' GPU points run in one GPU # job. A dependent job aggregates every per-structure JSON into summary.csv and # renders the figure. +# +# CPU_MODEL pins every array task to one CPU model. Exclusivity alone is not +# enough: `day` spans Xeon 6152/6230/6230R and EPYC 7453/9335, so without a +# constraint each structure is timed on whatever generation SLURM had free. That +# makes the cross-structure trend part hardware and part code, and it makes two +# runs of this script incomparable -- an unchanged cctbx reference moved by 2x +# between the 2026-07-01 and 2026-08-04 runs for exactly this reason. Check +# availability before changing it (>= one node per structure must be free): +# sinfo -h -o "%n %f %t" -p day | grep set -euo pipefail REPO="/das/work/units/LBR-FEL/p17490/Peter/Library/work_trees_torchref/dev" @@ -16,6 +25,7 @@ PY="${REPO}/.dev/bin/python" TS="$(date +%Y%m%d_%H%M%S)" OUT="${REPO}/paper/figure3_performance/data/fcalc/results_${TS}" THREADS="1 2 4 8 16 32" +CPU_MODEL="${CPU_MODEL:-cpu_epyc9335}" mkdir -p "${OUT}" cd "${BENCH}" @@ -24,10 +34,12 @@ cd "${BENCH}" N=$(wc -l < "${OUT}/structures.txt"); ARR="0-$((N - 1))" echo "Structures (${N}): $(tr '\n' ' ' < "${OUT}/structures.txt")" echo "Output: ${OUT}" +echo "CPU model: ${CPU_MODEL}" +echo "${CPU_MODEL}" > "${OUT}/cpu_model.txt" -# --- CPU thread-scaling: one exclusive node per structure --- +# --- CPU thread-scaling: one exclusive node per structure, all the same model --- CPU=$(sbatch --parsable --array="${ARR}" --job-name=fig3a_cpu \ - --partition=day --exclusive --time=04:00:00 \ + --partition=day --exclusive --constraint="${CPU_MODEL}" --time=04:00:00 \ --output="${BENCH}/fig3a_cpu_%A_%a.out" \ --wrap "set -e; STRUCT=\$(sed -n \"\$((SLURM_ARRAY_TASK_ID+1))p\" ${OUT}/structures.txt); \ echo \"node \$(hostname) structure \${STRUCT}\"; \ diff --git a/paper/figure3_performance/refinement_cycle_benchmark/submit_fig3b_nodes.sh b/paper/figure3_performance/refinement_cycle_benchmark/submit_fig3b_nodes.sh index 80d1fa4e..828baa93 100644 --- a/paper/figure3_performance/refinement_cycle_benchmark/submit_fig3b_nodes.sh +++ b/paper/figure3_performance/refinement_cycle_benchmark/submit_fig3b_nodes.sh @@ -6,6 +6,10 @@ # (loss + gradient over all targets, with a per-target breakdown) is the heavy # one, so the CPU jobs get more walltime. GPU points run in one A100 job; a # dependent job aggregates + plots. +# +# CPU_MODEL pins every array task to one CPU model, for the reason spelled out in +# submit_fig3a_nodes.sh: `day` is heterogeneous, so exclusivity alone leaves each +# structure timed on a different CPU generation. set -euo pipefail REPO="/das/work/units/LBR-FEL/p17490/Peter/Library/work_trees_torchref/dev" @@ -14,6 +18,7 @@ PY="${REPO}/.dev/bin/python" TS="$(date +%Y%m%d_%H%M%S)" OUT="${REPO}/paper/figure3_performance/data/refinement_cycle/results_${TS}" THREADS="1 2 4 8 16 32" +CPU_MODEL="${CPU_MODEL:-cpu_epyc9335}" mkdir -p "${OUT}" cd "${BENCH}" @@ -22,10 +27,12 @@ cd "${BENCH}" N=$(wc -l < "${OUT}/structures.txt"); ARR="0-$((N - 1))" echo "Structures (${N}): $(tr '\n' ' ' < "${OUT}/structures.txt")" echo "Output: ${OUT}" +echo "CPU model: ${CPU_MODEL}" +echo "${CPU_MODEL}" > "${OUT}/cpu_model.txt" # --- CPU thread-scaling: one exclusive node per structure (heavy: longer walltime) --- CPU=$(sbatch --parsable --array="${ARR}" --job-name=fig3b_cpu \ - --partition=day --exclusive --time=12:00:00 \ + --partition=day --exclusive --constraint="${CPU_MODEL}" --time=12:00:00 \ --output="${BENCH}/fig3b_cpu_%A_%a.out" \ --wrap "set -e; STRUCT=\$(sed -n \"\$((SLURM_ARRAY_TASK_ID+1))p\" ${OUT}/structures.txt); \ echo \"node \$(hostname) structure \${STRUCT}\"; \ diff --git a/paper/probe_scale_collapse.py b/paper/probe_scale_collapse.py new file mode 100644 index 00000000..7b850caf --- /dev/null +++ b/paper/probe_scale_collapse.py @@ -0,0 +1,123 @@ +#!/usr/bin/env python3 +"""Test the documented `scale_target='nll'` collapse hazard on real benchmark structures. + +``ScalerBase.refine_lbfgs``'s own docstring flags this: ``'ml_noalpha'`` originally replaced +``'nll'`` because a least-squares scale fit collapses in shells where ``F_obs`` is +noise-dominated and uncorrelated with ``F_calc`` -- the per-bin optimum +``k = sum(F_obs*Fc/sigma^2) / sum(Fc^2/sigma^2)`` tends to 0 there, which blows up R -- and it +instructs the reader to **check the per-bin log_scale spread and the post-scaling R-factors +rather than assuming it behaved**. ``'nll'`` is now the default, so that instruction applies +to the default path. + +The failure signature is specific: *some* bins diving toward k -> 0 while the middle bins look +fine. A uniform offset between the two targets is not the hazard -- the two objectives simply +have different optima. So the statistic is ``min(k)/median(k)``, which is independent of how +the binner orders bins; an "outer N bins" slice silently assumes an ordering, and getting that +wrong turns a real collapse into a reassuring number. + +Runs on the AlphaFold-start placed models (the benchmark's own inputs), not on a separate +data set, so a positive result would be about the structures actually being refined. + +Usage +----- + ./.dev/bin/python paper/probe_scale_collapse.py --codes 1ETE 1FSI 1DAW +""" + +from __future__ import annotations + +import argparse +import sys +from pathlib import Path + +import torch + +HERE = Path(__file__).resolve().parent +REPO = HERE.parent +sys.path.insert(0, str(REPO)) + +PLACED = HERE / "figure2_alphafold_start" / "placed" +DATA = HERE / "data" + +# Imported rather than hardcoded: the arms are whatever the library currently offers, so a +# renamed or added objective cannot leave this probe quietly testing one target twice. +from torchref.scaling.scaler_base import ( # noqa: E402 - needs the sys.path insert above + DEFAULT_SCALE_TARGET, + SCALE_TARGETS, +) + + +def one(code, target): + from torchref.refinement.lbfgs_refinement import LBFGSRefinement + + pdb = PLACED / f"{code}_af.pdb" + mtz = DATA / code / f"{code}.mtz" + if not pdb.exists() or not mtz.exists(): + return None + # Scale via the constructor, the way the CLI does. Do NOT call scaler.refine_lbfgs() + # again afterwards: the refinement has already scaled during __init__, and re-fitting from + # an already-scaled state drives every scaler parameter to NaN. + r = LBFGSRefinement(data_file=str(mtz), pdb=str(pdb), verbose=0, scale_target=target) + with torch.no_grad(): + ls = r.scaler.log_scale.detach().reshape(-1).cpu() + rw, rf = r.xray_target_work.get_rfactor() + del r + return ls, float(rw), float(rf) + + +def main(): + ap = argparse.ArgumentParser(description=__doc__, + formatter_class=argparse.RawDescriptionHelpFormatter) + ap.add_argument("--codes", nargs="+", required=True) + ap.add_argument("--collapse-ratio", type=float, default=0.2, + help="Flag min(k)/median(k) below this (default 0.2).") + args = ap.parse_args() + + verdicts = [] + for code in args.codes: + print(f"\n=== {code} ===") + got = {} + for tgt in SCALE_TARGETS: + try: + out = one(code, tgt) + except Exception as exc: # noqa: BLE001 - report, continue + print(f" {tgt:7s} FAILED {type(exc).__name__}: {exc}") + continue + if out is None: + print(f" {code}: inputs not found, skipping") + break + got[tgt] = out + if len(got) < len(SCALE_TARGETS): + continue + for tgt, (ls, rw, rf) in got.items(): + k = ls.exp() + ratio = float(k.min() / k.median()) + flag = " <-- COLLAPSING" if ratio < args.collapse_ratio else "" + print(f" {tgt:7s} R_work={rw:.4f} R_free={rf:.4f} " + f"log_scale {float(ls.min()):+.3f}..{float(ls.max()):+.3f} " + f"sd={float(ls.std()):.3f} min/median k={ratio:.3f}{flag}") + verdicts.append((code, tgt, ratio)) + rw_n, rf_n = got[DEFAULT_SCALE_TARGET][1], got[DEFAULT_SCALE_TARGET][2] + for tgt, (_, rw_s, rf_s) in got.items(): + if tgt == DEFAULT_SCALE_TARGET: + continue + print(f" {DEFAULT_SCALE_TARGET} - {tgt}: " + f"R_work {rw_n - rw_s:+.4f} R_free {rf_n - rf_s:+.4f}") + + bad = [(c, t, r) for c, t, r in verdicts + if t == DEFAULT_SCALE_TARGET and r < args.collapse_ratio] + print("\n" + "=" * 70) + if bad: + print("HAZARD PRESENT on the default path:") + for c, _, r in bad: + print(f" {c}: min/median k = {r:.3f}") + alt = [t for t in SCALE_TARGETS if t != DEFAULT_SCALE_TARGET] + print(f"Consider --scale-target {alt[0]} for the campaign.") + return 1 + print(f"No per-bin collapse on scale_target={DEFAULT_SCALE_TARGET!r} for " + f"{len({c for c, _, _ in verdicts})} structure(s) " + f"(all min/median k >= {args.collapse_ratio}).") + return 0 + + +if __name__ == "__main__": + raise SystemExit(main()) diff --git a/paper/run_gpu_tests.sh b/paper/run_gpu_tests.sh new file mode 100644 index 00000000..c1011e5a --- /dev/null +++ b/paper/run_gpu_tests.sh @@ -0,0 +1,55 @@ +#!/bin/bash +# Run the CUDA-marked test suite on a real GPU node. +# +# This node (ra-l-005) has a Quadro P4000 = sm_61, which this PyTorch build does not support, +# so every CUDA-marked test here fails with `torch.AcceleratorError` and the whole GPU surface +# of the library is effectively untested locally. The x-ray target rework moved +# `estimate_beta` -- the exact code that memory `gpu_scale_refinement_blowup` records as +# non-deterministic ACROSS GPU processes -- so `test_gpu_matches_cpu` is the one correctness +# check with no local substitute. +# +# Runs the full `cuda` + `gpu` marked set rather than that single test: none of it has ever +# executed on this hardware, so "the one test I was worried about" is a poor sample. +# +# sbatch paper/run_gpu_tests.sh +# +#SBATCH --job-name=trgputest +#SBATCH --partition=gpu +#SBATCH --gres=gpu:1 +#SBATCH --cpus-per-task=4 +#SBATCH --time=01:00:00 +#SBATCH --mem=24G +#SBATCH --output=/das/work/units/LBR-FEL/p17490/Peter/Library/work_trees_torchref/dev/paper/gpu_tests_%j.out +#SBATCH --error=/das/work/units/LBR-FEL/p17490/Peter/Library/work_trees_torchref/dev/paper/gpu_tests_%j.out + +set -o pipefail +REPO=/das/work/units/LBR-FEL/p17490/Peter/Library/work_trees_torchref/dev +PY=$REPO/.dev/bin/python +cd "$REPO" || exit 1 + +echo "== node: $(hostname) job: $SLURM_JOB_ID ==" +nvidia-smi --query-gpu=name,compute_cap,memory.total --format=csv,noheader +"$PY" - <<'EOF' +import torch +print("torch", torch.__version__, "cuda", torch.version.cuda) +print("device_count", torch.cuda.device_count()) +if torch.cuda.is_available(): + print("device 0:", torch.cuda.get_device_name(0), + "capability", torch.cuda.get_device_capability(0)) + print("build supports:", torch.cuda.get_arch_list()) +EOF + +echo +echo "== 1. the determinism gate, verbosely (the reason this job exists) ==" +"$PY" -m pytest tests/unit/refinement/test_estimate_beta_determinism.py -v -rA --no-header + +echo +echo "== 2. every cuda- or gpu-marked test in the tree ==" +"$PY" -m pytest tests/ -m "cuda or gpu" -q -rf --no-header --durations=15 + +echo +echo "== 3. x-ray target parity + gradient correctness, unfiltered, on GPU ==" +"$PY" -m pytest tests/unit/refinement/test_xray_target_parity.py \ + tests/unit/test_gradient_correctness.py -q -rf --no-header + +echo "== done rc=$? ==" diff --git a/paper/source_data/exF1_weight_grid.csv b/paper/source_data/exF1_weight_grid.csv index 838f79a9..3bca5b19 100644 --- a/paper/source_data/exF1_weight_grid.csv +++ b/paper/source_data/exF1_weight_grid.csv @@ -1,401 +1,401 @@ panel,gi,ai,geometry_weight,adp_weight,value,n_structures,is_locked_default -Geometry quality (mean bond/angle RMSZ),0,0,0.001,0.001,12.112191,47,0 -Geometry quality (mean bond/angle RMSZ),0,1,0.001,0.002154,12.282418,47,0 -Geometry quality (mean bond/angle RMSZ),0,2,0.001,0.004642,12.361247,47,0 -Geometry quality (mean bond/angle RMSZ),0,3,0.001,0.01,12.83996,47,0 -Geometry quality (mean bond/angle RMSZ),0,4,0.001,0.021544,12.920254,47,0 -Geometry quality (mean bond/angle RMSZ),0,5,0.001,0.046416,13.179697,47,0 -Geometry quality (mean bond/angle RMSZ),0,6,0.001,0.1,13.559481,47,0 -Geometry quality (mean bond/angle RMSZ),0,7,0.001,0.215443,13.408764,47,0 -Geometry quality (mean bond/angle RMSZ),0,8,0.001,0.464159,13.437157,47,0 -Geometry quality (mean bond/angle RMSZ),0,9,0.001,1.0,12.980338,47,0 -Geometry quality (mean bond/angle RMSZ),1,0,0.002154,0.001,8.284119,47,0 -Geometry quality (mean bond/angle RMSZ),1,1,0.002154,0.002154,8.319316,47,0 -Geometry quality (mean bond/angle RMSZ),1,2,0.002154,0.004642,8.440147,47,0 -Geometry quality (mean bond/angle RMSZ),1,3,0.002154,0.01,8.683259,47,0 -Geometry quality (mean bond/angle RMSZ),1,4,0.002154,0.021544,8.861247,47,0 -Geometry quality (mean bond/angle RMSZ),1,5,0.002154,0.046416,9.014795,47,0 -Geometry quality (mean bond/angle RMSZ),1,6,0.002154,0.1,9.178085,47,0 -Geometry quality (mean bond/angle RMSZ),1,7,0.002154,0.215443,9.374924,47,0 -Geometry quality (mean bond/angle RMSZ),1,8,0.002154,0.464159,9.200955,47,0 -Geometry quality (mean bond/angle RMSZ),1,9,0.002154,1.0,8.984208,47,0 -Geometry quality (mean bond/angle RMSZ),2,0,0.004642,0.001,5.488269,47,0 -Geometry quality (mean bond/angle RMSZ),2,1,0.004642,0.002154,5.5,47,0 -Geometry quality (mean bond/angle 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-Geometry quality (mean bond/angle RMSZ),3,6,0.01,0.1,3.904355,47,0 -Geometry quality (mean bond/angle RMSZ),3,7,0.01,0.215443,3.899139,47,0 -Geometry quality (mean bond/angle RMSZ),3,8,0.01,0.464159,3.87767,47,0 -Geometry quality (mean bond/angle RMSZ),3,9,0.01,1.0,3.700411,47,0 -Geometry quality (mean bond/angle RMSZ),4,0,0.021544,0.001,2.199212,47,0 -Geometry quality (mean bond/angle RMSZ),4,1,0.021544,0.002154,2.240338,47,0 -Geometry quality (mean bond/angle RMSZ),4,2,0.021544,0.004642,2.271114,47,0 -Geometry quality (mean bond/angle RMSZ),4,3,0.021544,0.01,2.343686,47,0 -Geometry quality (mean bond/angle RMSZ),4,4,0.021544,0.021544,2.37671,47,0 -Geometry quality (mean bond/angle RMSZ),4,5,0.021544,0.046416,2.449919,47,0 -Geometry quality (mean bond/angle RMSZ),4,6,0.021544,0.1,2.464761,47,0 -Geometry quality (mean bond/angle RMSZ),4,7,0.021544,0.215443,2.464027,47,0 -Geometry quality (mean bond/angle RMSZ),4,8,0.021544,0.464159,2.43682,47,0 -Geometry quality (mean bond/angle 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-Geometry quality (mean bond/angle RMSZ),6,3,0.1,0.01,0.989734,47,0 -Geometry quality (mean bond/angle RMSZ),6,4,0.1,0.021544,1.017814,47,0 -Geometry quality (mean bond/angle RMSZ),6,5,0.1,0.046416,1.017421,47,0 -Geometry quality (mean bond/angle RMSZ),6,6,0.1,0.1,1.025966,47,0 -Geometry quality (mean bond/angle RMSZ),6,7,0.1,0.215443,1.029287,47,0 -Geometry quality (mean bond/angle RMSZ),6,8,0.1,0.464159,0.990526,47,0 -Geometry quality (mean bond/angle RMSZ),6,9,0.1,1.0,0.986415,47,0 -Geometry quality (mean bond/angle RMSZ),7,0,0.215443,0.001,0.686022,47,0 -Geometry quality (mean bond/angle RMSZ),7,1,0.215443,0.002154,0.699275,47,0 -Geometry quality (mean bond/angle RMSZ),7,2,0.215443,0.004642,0.728295,47,0 -Geometry quality (mean bond/angle RMSZ),7,3,0.215443,0.01,0.734966,47,0 -Geometry quality (mean bond/angle RMSZ),7,4,0.215443,0.021544,0.73359,47,1 -Geometry quality (mean bond/angle RMSZ),7,5,0.215443,0.046416,0.743961,47,0 -Geometry quality (mean bond/angle 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RMSZ),8,9,0.464159,1.0,0.609547,47,0 -Geometry quality (mean bond/angle RMSZ),9,0,1.0,0.001,0.521857,47,0 -Geometry quality (mean bond/angle RMSZ),9,1,1.0,0.002154,0.523676,47,0 -Geometry quality (mean bond/angle RMSZ),9,2,1.0,0.004642,0.520416,47,0 -Geometry quality (mean bond/angle RMSZ),9,3,1.0,0.01,0.525541,47,0 -Geometry quality (mean bond/angle RMSZ),9,4,1.0,0.021544,0.528831,47,0 -Geometry quality (mean bond/angle RMSZ),9,5,1.0,0.046416,0.528321,47,0 -Geometry quality (mean bond/angle RMSZ),9,6,1.0,0.1,0.52771,47,0 -Geometry quality (mean bond/angle RMSZ),9,7,1.0,0.215443,0.528005,47,0 -Geometry quality (mean bond/angle RMSZ),9,8,1.0,0.464159,0.527618,47,0 -Geometry quality (mean bond/angle RMSZ),9,9,1.0,1.0,0.524457,47,0 -Main-chain B distribution (MC-bond B RMSZ),0,0,0.001,0.001,6.115599,47,0 -Main-chain B distribution (MC-bond B RMSZ),0,1,0.001,0.002154,4.308333,47,0 -Main-chain B distribution (MC-bond B RMSZ),0,2,0.001,0.004642,3.086327,47,0 -Main-chain B distribution (MC-bond B RMSZ),0,3,0.001,0.01,1.967509,47,0 -Main-chain B distribution (MC-bond B RMSZ),0,4,0.001,0.021544,1.23569,47,0 -Main-chain B distribution (MC-bond B RMSZ),0,5,0.001,0.046416,0.726823,47,0 -Main-chain B distribution (MC-bond B RMSZ),0,6,0.001,0.1,0.441538,47,0 -Main-chain B distribution (MC-bond B RMSZ),0,7,0.001,0.215443,0.311346,47,0 -Main-chain B distribution (MC-bond B RMSZ),0,8,0.001,0.464159,0.227642,47,0 -Main-chain B distribution (MC-bond B RMSZ),0,9,0.001,1.0,0.186242,47,0 -Main-chain B distribution (MC-bond B RMSZ),1,0,0.002154,0.001,6.368149,47,0 -Main-chain B distribution (MC-bond B RMSZ),1,1,0.002154,0.002154,4.505542,47,0 -Main-chain B distribution (MC-bond B RMSZ),1,2,0.002154,0.004642,3.197248,47,0 -Main-chain B distribution (MC-bond B RMSZ),1,3,0.002154,0.01,2.123288,47,0 -Main-chain B distribution (MC-bond B RMSZ),1,4,0.002154,0.021544,1.297156,47,0 -Main-chain B distribution (MC-bond B RMSZ),1,5,0.002154,0.046416,0.760563,47,0 -Main-chain B distribution (MC-bond B RMSZ),1,6,0.002154,0.1,0.458824,47,0 -Main-chain B distribution (MC-bond B RMSZ),1,7,0.002154,0.215443,0.286713,47,0 -Main-chain B distribution (MC-bond B RMSZ),1,8,0.002154,0.464159,0.253731,47,0 -Main-chain B distribution (MC-bond B RMSZ),1,9,0.002154,1.0,0.172674,47,0 -Main-chain B distribution (MC-bond B RMSZ),2,0,0.004642,0.001,6.554254,47,0 -Main-chain B distribution (MC-bond B RMSZ),2,1,0.004642,0.002154,4.626604,47,0 -Main-chain B distribution (MC-bond B RMSZ),2,2,0.004642,0.004642,3.397953,47,0 -Main-chain B distribution (MC-bond B RMSZ),2,3,0.004642,0.01,2.131649,47,0 -Main-chain B distribution (MC-bond B RMSZ),2,4,0.004642,0.021544,1.395197,47,0 -Main-chain B distribution (MC-bond B RMSZ),2,5,0.004642,0.046416,0.825403,47,0 -Main-chain B distribution (MC-bond B RMSZ),2,6,0.004642,0.1,0.458035,47,0 -Main-chain B distribution (MC-bond B RMSZ),2,7,0.004642,0.215443,0.310757,47,0 -Main-chain B distribution (MC-bond B RMSZ),2,8,0.004642,0.464159,0.247337,47,0 -Main-chain B distribution (MC-bond B RMSZ),2,9,0.004642,1.0,0.145546,47,0 -Main-chain B distribution (MC-bond B RMSZ),3,0,0.01,0.001,6.409716,47,0 -Main-chain B distribution (MC-bond B RMSZ),3,1,0.01,0.002154,4.707547,47,0 -Main-chain B distribution (MC-bond B RMSZ),3,2,0.01,0.004642,3.463749,47,0 -Main-chain B distribution (MC-bond B RMSZ),3,3,0.01,0.01,2.325237,47,0 -Main-chain B distribution (MC-bond B RMSZ),3,4,0.01,0.021544,1.442317,47,0 -Main-chain B distribution (MC-bond B RMSZ),3,5,0.01,0.046416,0.859988,47,0 -Main-chain B distribution (MC-bond B RMSZ),3,6,0.01,0.1,0.5,47,0 -Main-chain B distribution (MC-bond B RMSZ),3,7,0.01,0.215443,0.323383,47,0 -Main-chain B distribution (MC-bond B RMSZ),3,8,0.01,0.464159,0.233356,47,0 -Main-chain B distribution (MC-bond B RMSZ),3,9,0.01,1.0,0.152045,47,0 -Main-chain B distribution (MC-bond B RMSZ),4,0,0.021544,0.001,6.341208,47,0 -Main-chain B distribution (MC-bond B RMSZ),4,1,0.021544,0.002154,4.752343,47,0 -Main-chain B distribution (MC-bond B RMSZ),4,2,0.021544,0.004642,3.566897,47,0 -Main-chain B distribution (MC-bond B RMSZ),4,3,0.021544,0.01,2.416021,47,0 -Main-chain B distribution (MC-bond B RMSZ),4,4,0.021544,0.021544,1.493113,47,0 -Main-chain B distribution (MC-bond B RMSZ),4,5,0.021544,0.046416,0.906706,47,0 -Main-chain B distribution (MC-bond B RMSZ),4,6,0.021544,0.1,0.525641,47,0 -Main-chain B distribution (MC-bond B RMSZ),4,7,0.021544,0.215443,0.316168,47,0 -Main-chain B distribution (MC-bond B RMSZ),4,8,0.021544,0.464159,0.226415,47,0 -Main-chain B distribution (MC-bond B RMSZ),4,9,0.021544,1.0,0.142488,47,0 -Main-chain B distribution (MC-bond B RMSZ),5,0,0.046416,0.001,6.06875,47,0 -Main-chain B distribution (MC-bond B RMSZ),5,1,0.046416,0.002154,4.604917,47,0 -Main-chain B distribution (MC-bond B RMSZ),5,2,0.046416,0.004642,3.454829,47,0 -Main-chain B distribution (MC-bond B RMSZ),5,3,0.046416,0.01,2.416632,47,0 -Main-chain B distribution (MC-bond B RMSZ),5,4,0.046416,0.021544,1.579245,47,0 -Main-chain B distribution (MC-bond B RMSZ),5,5,0.046416,0.046416,0.965052,47,0 -Main-chain B distribution (MC-bond B RMSZ),5,6,0.046416,0.1,0.53985,47,0 -Main-chain B distribution (MC-bond B RMSZ),5,7,0.046416,0.215443,0.355643,47,0 -Main-chain B distribution (MC-bond B RMSZ),5,8,0.046416,0.464159,0.242545,47,0 -Main-chain B distribution (MC-bond B RMSZ),5,9,0.046416,1.0,0.157347,47,0 -Main-chain B distribution (MC-bond B RMSZ),6,0,0.1,0.001,5.94193,47,0 -Main-chain B distribution (MC-bond B RMSZ),6,1,0.1,0.002154,4.609045,47,0 -Main-chain B distribution (MC-bond B RMSZ),6,2,0.1,0.004642,3.499324,47,0 -Main-chain B distribution (MC-bond B RMSZ),6,3,0.1,0.01,2.46321,47,0 -Main-chain B distribution (MC-bond B RMSZ),6,4,0.1,0.021544,1.664286,47,0 -Main-chain B distribution (MC-bond B RMSZ),6,5,0.1,0.046416,1.026212,47,0 -Main-chain B distribution (MC-bond B RMSZ),6,6,0.1,0.1,0.589152,47,0 -Main-chain B distribution (MC-bond B RMSZ),6,7,0.1,0.215443,0.346304,47,0 -Main-chain B distribution (MC-bond B RMSZ),6,8,0.1,0.464159,0.227311,47,0 -Main-chain B distribution (MC-bond B RMSZ),6,9,0.1,1.0,0.122137,47,0 -Main-chain B distribution (MC-bond B RMSZ),7,0,0.215443,0.001,5.572855,47,0 -Main-chain B distribution (MC-bond B RMSZ),7,1,0.215443,0.002154,4.503051,47,0 -Main-chain B distribution (MC-bond B RMSZ),7,2,0.215443,0.004642,3.358785,47,0 -Main-chain B distribution (MC-bond B RMSZ),7,3,0.215443,0.01,2.485223,47,0 -Main-chain B distribution (MC-bond B RMSZ),7,4,0.215443,0.021544,1.675423,47,1 -Main-chain B distribution (MC-bond B RMSZ),7,5,0.215443,0.046416,1.015748,47,0 -Main-chain B distribution (MC-bond B RMSZ),7,6,0.215443,0.1,0.597477,47,0 -Main-chain B distribution (MC-bond B RMSZ),7,7,0.215443,0.215443,0.347869,47,0 -Main-chain B distribution (MC-bond B RMSZ),7,8,0.215443,0.464159,0.194779,47,0 -Main-chain B distribution (MC-bond B RMSZ),7,9,0.215443,1.0,0.112473,47,0 -Main-chain B distribution (MC-bond B RMSZ),8,0,0.464159,0.001,5.682916,47,0 -Main-chain B distribution (MC-bond B RMSZ),8,1,0.464159,0.002154,4.429803,47,0 -Main-chain B distribution (MC-bond B RMSZ),8,2,0.464159,0.004642,3.346588,47,0 -Main-chain B distribution (MC-bond B RMSZ),8,3,0.464159,0.01,2.402975,47,0 -Main-chain B distribution (MC-bond B RMSZ),8,4,0.464159,0.021544,1.610642,47,0 -Main-chain B distribution (MC-bond B RMSZ),8,5,0.464159,0.046416,1.057488,47,0 -Main-chain B distribution (MC-bond B RMSZ),8,6,0.464159,0.1,0.603348,47,0 -Main-chain B distribution (MC-bond B RMSZ),8,7,0.464159,0.215443,0.359099,47,0 -Main-chain B distribution (MC-bond B RMSZ),8,8,0.464159,0.464159,0.18734,47,0 -Main-chain B distribution (MC-bond B RMSZ),8,9,0.464159,1.0,0.111869,47,0 -Main-chain B distribution (MC-bond B RMSZ),9,0,1.0,0.001,5.933064,47,0 -Main-chain B distribution (MC-bond B RMSZ),9,1,1.0,0.002154,4.471422,47,0 -Main-chain B distribution (MC-bond B RMSZ),9,2,1.0,0.004642,3.377449,47,0 -Main-chain B distribution (MC-bond B RMSZ),9,3,1.0,0.01,2.372741,47,0 -Main-chain B distribution (MC-bond B RMSZ),9,4,1.0,0.021544,1.603488,47,0 -Main-chain B distribution (MC-bond B RMSZ),9,5,1.0,0.046416,0.988042,47,0 -Main-chain B distribution (MC-bond B RMSZ),9,6,1.0,0.1,0.581388,47,0 -Main-chain B distribution (MC-bond B RMSZ),9,7,1.0,0.215443,0.33263,47,0 -Main-chain B distribution (MC-bond B RMSZ),9,8,1.0,0.464159,0.171387,47,0 -Main-chain B distribution (MC-bond B RMSZ),9,9,1.0,1.0,0.091905,47,0 -R-free − R-work gap (overfitting),0,0,0.001,0.001,0.1041,47,0 -R-free − R-work gap (overfitting),0,1,0.001,0.002154,0.1045,47,0 -R-free − R-work gap (overfitting),0,2,0.001,0.004642,0.1051,47,0 -R-free − R-work gap (overfitting),0,3,0.001,0.01,0.1034,47,0 -R-free − R-work gap (overfitting),0,4,0.001,0.021544,0.1047,47,0 -R-free − R-work gap (overfitting),0,5,0.001,0.046416,0.1054,47,0 -R-free − R-work gap (overfitting),0,6,0.001,0.1,0.1067,47,0 -R-free − R-work gap (overfitting),0,7,0.001,0.215443,0.1112,47,0 -R-free − R-work gap (overfitting),0,8,0.001,0.464159,0.109,47,0 -R-free − R-work gap (overfitting),0,9,0.001,1.0,0.1163,47,0 -R-free − R-work gap (overfitting),1,0,0.002154,0.001,0.0926,47,0 -R-free − R-work gap (overfitting),1,1,0.002154,0.002154,0.0954,47,0 -R-free − R-work gap (overfitting),1,2,0.002154,0.004642,0.0926,47,0 -R-free − R-work gap (overfitting),1,3,0.002154,0.01,0.0916,47,0 -R-free − R-work gap (overfitting),1,4,0.002154,0.021544,0.0901,47,0 -R-free − R-work gap (overfitting),1,5,0.002154,0.046416,0.0944,47,0 -R-free − R-work gap (overfitting),1,6,0.002154,0.1,0.0959,47,0 -R-free − R-work gap (overfitting),1,7,0.002154,0.215443,0.0935,47,0 -R-free − R-work gap (overfitting),1,8,0.002154,0.464159,0.0986,47,0 -R-free − R-work gap (overfitting),1,9,0.002154,1.0,0.1066,47,0 -R-free − R-work gap (overfitting),2,0,0.004642,0.001,0.0821,47,0 -R-free − R-work gap (overfitting),2,1,0.004642,0.002154,0.0799,47,0 -R-free − R-work gap (overfitting),2,2,0.004642,0.004642,0.0809,47,0 -R-free − R-work gap (overfitting),2,3,0.004642,0.01,0.0797,47,0 -R-free − R-work gap (overfitting),2,4,0.004642,0.021544,0.0806,47,0 -R-free − R-work gap (overfitting),2,5,0.004642,0.046416,0.0821,47,0 -R-free − R-work gap (overfitting),2,6,0.004642,0.1,0.0812,47,0 -R-free − R-work gap (overfitting),2,7,0.004642,0.215443,0.0817,47,0 -R-free − R-work gap (overfitting),2,8,0.004642,0.464159,0.0882,47,0 -R-free − R-work gap (overfitting),2,9,0.004642,1.0,0.0919,47,0 -R-free − R-work gap (overfitting),3,0,0.01,0.001,0.0737,47,0 -R-free − R-work gap (overfitting),3,1,0.01,0.002154,0.0733,47,0 -R-free − R-work gap (overfitting),3,2,0.01,0.004642,0.0716,47,0 -R-free − R-work gap (overfitting),3,3,0.01,0.01,0.0698,47,0 -R-free − R-work gap (overfitting),3,4,0.01,0.021544,0.0692,47,0 -R-free − R-work gap (overfitting),3,5,0.01,0.046416,0.0706,47,0 -R-free − R-work gap (overfitting),3,6,0.01,0.1,0.0679,47,0 -R-free − R-work gap (overfitting),3,7,0.01,0.215443,0.0707,47,0 -R-free − R-work gap (overfitting),3,8,0.01,0.464159,0.0722,47,0 -R-free − R-work gap (overfitting),3,9,0.01,1.0,0.0755,47,0 -R-free − R-work gap (overfitting),4,0,0.021544,0.001,0.064,47,0 -R-free − R-work gap (overfitting),4,1,0.021544,0.002154,0.0639,47,0 -R-free − R-work gap (overfitting),4,2,0.021544,0.004642,0.063,47,0 -R-free − R-work gap (overfitting),4,3,0.021544,0.01,0.061,47,0 -R-free − R-work gap (overfitting),4,4,0.021544,0.021544,0.0599,47,0 -R-free − R-work gap (overfitting),4,5,0.021544,0.046416,0.0601,47,0 -R-free − R-work gap (overfitting),4,6,0.021544,0.1,0.0608,47,0 -R-free − R-work gap (overfitting),4,7,0.021544,0.215443,0.0605,47,0 -R-free − R-work gap (overfitting),4,8,0.021544,0.464159,0.0623,47,0 -R-free − R-work gap (overfitting),4,9,0.021544,1.0,0.0651,47,0 -R-free − R-work gap (overfitting),5,0,0.046416,0.001,0.0594,47,0 -R-free − R-work gap (overfitting),5,1,0.046416,0.002154,0.0596,47,0 -R-free − R-work gap (overfitting),5,2,0.046416,0.004642,0.0559,47,0 -R-free − R-work gap (overfitting),5,3,0.046416,0.01,0.0548,47,0 -R-free − R-work gap (overfitting),5,4,0.046416,0.021544,0.0542,47,0 -R-free − R-work gap (overfitting),5,5,0.046416,0.046416,0.0528,47,0 -R-free − R-work gap (overfitting),5,6,0.046416,0.1,0.0536,47,0 -R-free − R-work gap (overfitting),5,7,0.046416,0.215443,0.0504,47,0 -R-free − R-work gap (overfitting),5,8,0.046416,0.464159,0.0541,47,0 -R-free − R-work gap (overfitting),5,9,0.046416,1.0,0.0553,47,0 -R-free − R-work gap (overfitting),6,0,0.1,0.001,0.0533,47,0 -R-free − R-work gap (overfitting),6,1,0.1,0.002154,0.052,47,0 -R-free − R-work gap (overfitting),6,2,0.1,0.004642,0.0483,47,0 -R-free − R-work gap (overfitting),6,3,0.1,0.01,0.0481,47,0 -R-free − R-work gap (overfitting),6,4,0.1,0.021544,0.0451,47,0 -R-free − R-work gap (overfitting),6,5,0.1,0.046416,0.043,47,0 -R-free − R-work gap (overfitting),6,6,0.1,0.1,0.0427,47,0 -R-free − R-work gap (overfitting),6,7,0.1,0.215443,0.045,47,0 -R-free − R-work gap (overfitting),6,8,0.1,0.464159,0.0449,47,0 -R-free − R-work gap (overfitting),6,9,0.1,1.0,0.0437,47,0 -R-free − R-work gap (overfitting),7,0,0.215443,0.001,0.0517,47,0 -R-free − R-work gap (overfitting),7,1,0.215443,0.002154,0.0481,47,0 -R-free − R-work gap (overfitting),7,2,0.215443,0.004642,0.0442,47,0 -R-free − R-work gap (overfitting),7,3,0.215443,0.01,0.0421,47,0 -R-free − R-work gap (overfitting),7,4,0.215443,0.021544,0.0377,47,1 -R-free − R-work gap (overfitting),7,5,0.215443,0.046416,0.0376,47,0 -R-free − R-work gap (overfitting),7,6,0.215443,0.1,0.0374,47,0 -R-free − R-work gap (overfitting),7,7,0.215443,0.215443,0.0343,47,0 -R-free − R-work gap (overfitting),7,8,0.215443,0.464159,0.0377,47,0 -R-free − R-work gap (overfitting),7,9,0.215443,1.0,0.0395,47,0 -R-free − R-work gap (overfitting),8,0,0.464159,0.001,0.0429,47,0 -R-free − R-work gap (overfitting),8,1,0.464159,0.002154,0.0426,47,0 -R-free − R-work gap (overfitting),8,2,0.464159,0.004642,0.0424,47,0 -R-free − R-work gap (overfitting),8,3,0.464159,0.01,0.0394,47,0 -R-free − R-work gap (overfitting),8,4,0.464159,0.021544,0.0363,47,0 -R-free − R-work gap (overfitting),8,5,0.464159,0.046416,0.0313,47,0 -R-free − R-work gap (overfitting),8,6,0.464159,0.1,0.028,47,0 -R-free − R-work gap (overfitting),8,7,0.464159,0.215443,0.0251,47,0 -R-free − R-work gap (overfitting),8,8,0.464159,0.464159,0.0273,47,0 -R-free − R-work gap (overfitting),8,9,0.464159,1.0,0.0278,47,0 -R-free − R-work gap (overfitting),9,0,1.0,0.001,0.0405,47,0 -R-free − R-work gap (overfitting),9,1,1.0,0.002154,0.0398,47,0 -R-free − R-work gap (overfitting),9,2,1.0,0.004642,0.0365,47,0 -R-free − R-work gap (overfitting),9,3,1.0,0.01,0.0329,47,0 -R-free − R-work gap (overfitting),9,4,1.0,0.021544,0.0297,47,0 -R-free − R-work gap (overfitting),9,5,1.0,0.046416,0.0267,47,0 -R-free − R-work gap (overfitting),9,6,1.0,0.1,0.0239,47,0 -R-free − R-work gap (overfitting),9,7,1.0,0.215443,0.0201,47,0 -R-free − R-work gap (overfitting),9,8,1.0,0.464159,0.0211,47,0 -R-free − R-work gap (overfitting),9,9,1.0,1.0,0.0204,47,0 -median R-free,0,0,0.001,0.001,0.3582,47,0 -median R-free,0,1,0.001,0.002154,0.3645,47,0 -median R-free,0,2,0.001,0.004642,0.3637,47,0 -median R-free,0,3,0.001,0.01,0.371,47,0 -median R-free,0,4,0.001,0.021544,0.3674,47,0 -median R-free,0,5,0.001,0.046416,0.3713,47,0 -median R-free,0,6,0.001,0.1,0.3759,47,0 -median R-free,0,7,0.001,0.215443,0.3808,47,0 -median R-free,0,8,0.001,0.464159,0.3827,47,0 -median R-free,0,9,0.001,1.0,0.3863,47,0 -median R-free,1,0,0.002154,0.001,0.3479,47,0 -median R-free,1,1,0.002154,0.002154,0.3566,47,0 -median R-free,1,2,0.002154,0.004642,0.3426,47,0 -median R-free,1,3,0.002154,0.01,0.3479,47,0 -median R-free,1,4,0.002154,0.021544,0.3482,47,0 -median R-free,1,5,0.002154,0.046416,0.3564,47,0 -median R-free,1,6,0.002154,0.1,0.3606,47,0 -median R-free,1,7,0.002154,0.215443,0.3739,47,0 -median R-free,1,8,0.002154,0.464159,0.3776,47,0 -median R-free,1,9,0.002154,1.0,0.3711,47,0 -median R-free,2,0,0.004642,0.001,0.3454,47,0 -median R-free,2,1,0.004642,0.002154,0.3384,47,0 -median R-free,2,2,0.004642,0.004642,0.3365,47,0 -median R-free,2,3,0.004642,0.01,0.3369,47,0 -median R-free,2,4,0.004642,0.021544,0.3404,47,0 -median R-free,2,5,0.004642,0.046416,0.3456,47,0 -median R-free,2,6,0.004642,0.1,0.358,47,0 -median R-free,2,7,0.004642,0.215443,0.3675,47,0 -median R-free,2,8,0.004642,0.464159,0.3709,47,0 -median R-free,2,9,0.004642,1.0,0.3679,47,0 -median R-free,3,0,0.01,0.001,0.3304,47,0 -median R-free,3,1,0.01,0.002154,0.3293,47,0 -median R-free,3,2,0.01,0.004642,0.3301,47,0 -median R-free,3,3,0.01,0.01,0.3312,47,0 -median R-free,3,4,0.01,0.021544,0.3329,47,0 -median R-free,3,5,0.01,0.046416,0.3336,47,0 -median R-free,3,6,0.01,0.1,0.3407,47,0 -median R-free,3,7,0.01,0.215443,0.3514,47,0 -median R-free,3,8,0.01,0.464159,0.3555,47,0 -median R-free,3,9,0.01,1.0,0.3579,47,0 -median R-free,4,0,0.021544,0.001,0.328,47,0 -median R-free,4,1,0.021544,0.002154,0.3232,47,0 -median R-free,4,2,0.021544,0.004642,0.3171,47,0 -median R-free,4,3,0.021544,0.01,0.3231,47,0 -median R-free,4,4,0.021544,0.021544,0.3228,47,0 -median R-free,4,5,0.021544,0.046416,0.3298,47,0 -median R-free,4,6,0.021544,0.1,0.3339,47,0 -median R-free,4,7,0.021544,0.215443,0.34,47,0 -median R-free,4,8,0.021544,0.464159,0.3454,47,0 -median R-free,4,9,0.021544,1.0,0.3536,47,0 -median R-free,5,0,0.046416,0.001,0.3127,47,0 -median R-free,5,1,0.046416,0.002154,0.3066,47,0 -median R-free,5,2,0.046416,0.004642,0.3051,47,0 -median R-free,5,3,0.046416,0.01,0.3105,47,0 -median R-free,5,4,0.046416,0.021544,0.3174,47,0 -median R-free,5,5,0.046416,0.046416,0.3213,47,0 -median R-free,5,6,0.046416,0.1,0.3273,47,0 -median R-free,5,7,0.046416,0.215443,0.3334,47,0 -median R-free,5,8,0.046416,0.464159,0.3399,47,0 -median R-free,5,9,0.046416,1.0,0.3454,47,0 -median R-free,6,0,0.1,0.001,0.308,47,0 -median R-free,6,1,0.1,0.002154,0.3059,47,0 -median R-free,6,2,0.1,0.004642,0.3014,47,0 -median R-free,6,3,0.1,0.01,0.3005,47,0 -median R-free,6,4,0.1,0.021544,0.3073,47,0 -median R-free,6,5,0.1,0.046416,0.3094,47,0 -median R-free,6,6,0.1,0.1,0.319,47,0 -median R-free,6,7,0.1,0.215443,0.3299,47,0 -median R-free,6,8,0.1,0.464159,0.336,47,0 -median R-free,6,9,0.1,1.0,0.3412,47,0 -median R-free,7,0,0.215443,0.001,0.3122,47,0 -median R-free,7,1,0.215443,0.002154,0.3033,47,0 -median R-free,7,2,0.215443,0.004642,0.3013,47,0 -median R-free,7,3,0.215443,0.01,0.3013,47,0 -median R-free,7,4,0.215443,0.021544,0.3039,47,1 -median R-free,7,5,0.215443,0.046416,0.3088,47,0 -median R-free,7,6,0.215443,0.1,0.3188,47,0 -median R-free,7,7,0.215443,0.215443,0.3285,47,0 -median R-free,7,8,0.215443,0.464159,0.3382,47,0 -median R-free,7,9,0.215443,1.0,0.3399,47,0 -median R-free,8,0,0.464159,0.001,0.3116,47,0 -median R-free,8,1,0.464159,0.002154,0.3114,47,0 -median R-free,8,2,0.464159,0.004642,0.3028,47,0 -median R-free,8,3,0.464159,0.01,0.3053,47,0 -median R-free,8,4,0.464159,0.021544,0.3054,47,0 -median R-free,8,5,0.464159,0.046416,0.3151,47,0 -median R-free,8,6,0.464159,0.1,0.3222,47,0 -median R-free,8,7,0.464159,0.215443,0.3327,47,0 -median R-free,8,8,0.464159,0.464159,0.3377,47,0 -median R-free,8,9,0.464159,1.0,0.345,47,0 -median R-free,9,0,1.0,0.001,0.3255,47,0 -median R-free,9,1,1.0,0.002154,0.3221,47,0 -median R-free,9,2,1.0,0.004642,0.3222,47,0 -median R-free,9,3,1.0,0.01,0.3222,47,0 -median R-free,9,4,1.0,0.021544,0.3227,47,0 -median R-free,9,5,1.0,0.046416,0.3273,47,0 -median R-free,9,6,1.0,0.1,0.3382,47,0 -median R-free,9,7,1.0,0.215443,0.3401,47,0 -median R-free,9,8,1.0,0.464159,0.3499,47,0 -median R-free,9,9,1.0,1.0,0.3571,47,0 +Geometry quality (mean bond/angle RMSZ),0,0,0.001,0.001,12.402447,46,0 +Geometry quality (mean bond/angle RMSZ),0,1,0.001,0.002154,12.927658,45,0 +Geometry quality (mean bond/angle RMSZ),0,2,0.001,0.004642,12.965686,46,0 +Geometry quality (mean bond/angle RMSZ),0,3,0.001,0.01,12.830583,47,0 +Geometry quality (mean bond/angle RMSZ),0,4,0.001,0.021544,13.495658,45,0 +Geometry quality (mean bond/angle RMSZ),0,5,0.001,0.046416,13.655635,46,0 +Geometry quality (mean bond/angle RMSZ),0,6,0.001,0.1,13.990552,47,0 +Geometry quality (mean bond/angle RMSZ),0,7,0.001,0.215443,14.182462,46,0 +Geometry quality (mean bond/angle RMSZ),0,8,0.001,0.464159,13.865118,47,0 +Geometry quality (mean bond/angle RMSZ),0,9,0.001,1.0,13.394394,47,0 +Geometry quality (mean bond/angle RMSZ),1,0,0.002154,0.001,8.591273,47,0 +Geometry quality (mean bond/angle RMSZ),1,1,0.002154,0.002154,8.571112,47,0 +Geometry quality (mean bond/angle RMSZ),1,2,0.002154,0.004642,8.791464,47,0 +Geometry quality (mean bond/angle RMSZ),1,3,0.002154,0.01,8.9929,47,0 +Geometry quality (mean bond/angle RMSZ),1,4,0.002154,0.021544,9.1883,47,0 +Geometry quality (mean bond/angle RMSZ),1,5,0.002154,0.046416,9.299531,47,0 +Geometry quality (mean bond/angle RMSZ),1,6,0.002154,0.1,9.648701,47,0 +Geometry quality (mean bond/angle RMSZ),1,7,0.002154,0.215443,9.56307,47,0 +Geometry quality (mean bond/angle RMSZ),1,8,0.002154,0.464159,9.405907,47,0 +Geometry quality (mean bond/angle RMSZ),1,9,0.002154,1.0,9.420583,47,0 +Geometry quality (mean bond/angle RMSZ),2,0,0.004642,0.001,5.682732,47,0 +Geometry quality (mean bond/angle RMSZ),2,1,0.004642,0.002154,5.80929,47,0 +Geometry quality (mean bond/angle RMSZ),2,2,0.004642,0.004642,5.929464,47,0 +Geometry quality (mean bond/angle RMSZ),2,3,0.004642,0.01,6.052712,47,0 +Geometry quality (mean bond/angle RMSZ),2,4,0.004642,0.021544,6.118788,47,0 +Geometry quality (mean bond/angle RMSZ),2,5,0.004642,0.046416,6.240358,47,0 +Geometry quality (mean bond/angle RMSZ),2,6,0.004642,0.1,6.445586,47,0 +Geometry quality (mean bond/angle RMSZ),2,7,0.004642,0.215443,6.374698,47,0 +Geometry quality (mean bond/angle RMSZ),2,8,0.004642,0.464159,6.363995,47,0 +Geometry quality (mean bond/angle RMSZ),2,9,0.004642,1.0,6.366102,47,0 +Geometry quality (mean bond/angle RMSZ),3,0,0.01,0.001,3.642148,47,0 +Geometry quality (mean bond/angle RMSZ),3,1,0.01,0.002154,3.717275,47,0 +Geometry quality (mean bond/angle RMSZ),3,2,0.01,0.004642,3.799883,47,0 +Geometry quality (mean bond/angle RMSZ),3,3,0.01,0.01,3.922576,47,0 +Geometry quality (mean bond/angle RMSZ),3,4,0.01,0.021544,3.992359,47,0 +Geometry quality (mean bond/angle RMSZ),3,5,0.01,0.046416,4.096316,47,0 +Geometry quality (mean bond/angle RMSZ),3,6,0.01,0.1,4.146682,47,0 +Geometry quality (mean bond/angle RMSZ),3,7,0.01,0.215443,4.212751,47,0 +Geometry quality (mean bond/angle RMSZ),3,8,0.01,0.464159,4.168772,47,0 +Geometry quality (mean bond/angle RMSZ),3,9,0.01,1.0,4.130303,46,0 +Geometry quality (mean bond/angle RMSZ),4,0,0.021544,0.001,2.328746,47,0 +Geometry quality (mean bond/angle RMSZ),4,1,0.021544,0.002154,2.368788,47,0 +Geometry quality (mean bond/angle RMSZ),4,2,0.021544,0.004642,2.424329,46,0 +Geometry quality (mean bond/angle RMSZ),4,3,0.021544,0.01,2.490251,46,0 +Geometry quality (mean bond/angle RMSZ),4,4,0.021544,0.021544,2.537742,47,0 +Geometry quality (mean bond/angle RMSZ),4,5,0.021544,0.046416,2.636373,47,0 +Geometry quality (mean bond/angle RMSZ),4,6,0.021544,0.1,2.700955,47,0 +Geometry quality (mean bond/angle RMSZ),4,7,0.021544,0.215443,2.653697,46,0 +Geometry quality (mean bond/angle RMSZ),4,8,0.021544,0.464159,2.689385,47,0 +Geometry quality (mean bond/angle RMSZ),4,9,0.021544,1.0,2.628047,47,0 +Geometry quality (mean bond/angle RMSZ),5,0,0.046416,0.001,1.496323,47,0 +Geometry quality (mean bond/angle RMSZ),5,1,0.046416,0.002154,1.520569,47,0 +Geometry quality (mean bond/angle RMSZ),5,2,0.046416,0.004642,1.540476,46,0 +Geometry quality (mean bond/angle RMSZ),5,3,0.046416,0.01,1.583031,47,0 +Geometry quality (mean bond/angle RMSZ),5,4,0.046416,0.021544,1.630559,47,0 +Geometry quality (mean bond/angle RMSZ),5,5,0.046416,0.046416,1.672489,47,0 +Geometry quality (mean bond/angle RMSZ),5,6,0.046416,0.1,1.707879,47,0 +Geometry quality (mean bond/angle RMSZ),5,7,0.046416,0.215443,1.702902,46,0 +Geometry quality (mean bond/angle RMSZ),5,8,0.046416,0.464159,1.701528,47,0 +Geometry quality (mean bond/angle RMSZ),5,9,0.046416,1.0,1.674332,47,0 +Geometry quality (mean bond/angle RMSZ),6,0,0.1,0.001,0.974406,47,0 +Geometry quality (mean bond/angle RMSZ),6,1,0.1,0.002154,0.974433,46,0 +Geometry quality (mean bond/angle RMSZ),6,2,0.1,0.004642,1.017013,46,0 +Geometry quality (mean bond/angle RMSZ),6,3,0.1,0.01,1.043519,47,0 +Geometry quality (mean bond/angle RMSZ),6,4,0.1,0.021544,1.08677,47,0 +Geometry quality (mean bond/angle RMSZ),6,5,0.1,0.046416,1.108424,45,0 +Geometry quality (mean bond/angle RMSZ),6,6,0.1,0.1,1.12379,47,0 +Geometry quality (mean bond/angle RMSZ),6,7,0.1,0.215443,1.111413,47,0 +Geometry quality (mean bond/angle RMSZ),6,8,0.1,0.464159,1.088372,47,0 +Geometry quality (mean bond/angle RMSZ),6,9,0.1,1.0,1.081505,47,0 +Geometry quality (mean bond/angle RMSZ),7,0,0.215443,0.001,0.727938,47,0 +Geometry quality (mean bond/angle RMSZ),7,1,0.215443,0.002154,0.727633,47,0 +Geometry quality (mean bond/angle RMSZ),7,2,0.215443,0.004642,0.749345,45,0 +Geometry quality (mean bond/angle RMSZ),7,3,0.215443,0.01,0.757486,47,0 +Geometry quality (mean bond/angle RMSZ),7,4,0.215443,0.021544,0.764074,47,1 +Geometry quality (mean bond/angle RMSZ),7,5,0.215443,0.046416,0.768721,46,0 +Geometry quality (mean bond/angle RMSZ),7,6,0.215443,0.1,0.781993,47,0 +Geometry quality (mean bond/angle RMSZ),7,7,0.215443,0.215443,0.782609,47,0 +Geometry quality (mean bond/angle RMSZ),7,8,0.215443,0.464159,0.782301,46,0 +Geometry quality (mean bond/angle RMSZ),7,9,0.215443,1.0,0.773551,47,0 +Geometry quality (mean bond/angle RMSZ),8,0,0.464159,0.001,0.592061,47,0 +Geometry quality (mean bond/angle RMSZ),8,1,0.464159,0.002154,0.601751,47,0 +Geometry quality (mean bond/angle RMSZ),8,2,0.464159,0.004642,0.613884,47,0 +Geometry quality (mean bond/angle RMSZ),8,3,0.464159,0.01,0.61506,47,0 +Geometry quality (mean bond/angle RMSZ),8,4,0.464159,0.021544,0.621446,47,0 +Geometry quality (mean bond/angle RMSZ),8,5,0.464159,0.046416,0.630967,47,0 +Geometry quality (mean bond/angle RMSZ),8,6,0.464159,0.1,0.633615,47,0 +Geometry quality (mean bond/angle RMSZ),8,7,0.464159,0.215443,0.634662,47,0 +Geometry quality (mean bond/angle RMSZ),8,8,0.464159,0.464159,0.632029,47,0 +Geometry quality (mean bond/angle RMSZ),8,9,0.464159,1.0,0.620963,47,0 +Geometry quality (mean bond/angle RMSZ),9,0,1.0,0.001,0.524425,47,0 +Geometry quality (mean bond/angle RMSZ),9,1,1.0,0.002154,0.524586,47,0 +Geometry quality (mean bond/angle RMSZ),9,2,1.0,0.004642,0.532005,47,0 +Geometry quality (mean bond/angle RMSZ),9,3,1.0,0.01,0.534726,47,0 +Geometry quality (mean bond/angle RMSZ),9,4,1.0,0.021544,0.53442,47,0 +Geometry quality (mean bond/angle RMSZ),9,5,1.0,0.046416,0.536411,47,0 +Geometry quality (mean bond/angle RMSZ),9,6,1.0,0.1,0.535899,47,0 +Geometry quality (mean bond/angle RMSZ),9,7,1.0,0.215443,0.53823,47,0 +Geometry quality (mean bond/angle RMSZ),9,8,1.0,0.464159,0.536714,47,0 +Geometry quality (mean bond/angle RMSZ),9,9,1.0,1.0,0.531971,47,0 +Main-chain B distribution (MC-bond B RMSZ),0,0,0.001,0.001,6.221524,46,0 +Main-chain B distribution (MC-bond B RMSZ),0,1,0.001,0.002154,4.51227,45,0 +Main-chain B distribution (MC-bond B RMSZ),0,2,0.001,0.004642,3.088377,46,0 +Main-chain B distribution (MC-bond B RMSZ),0,3,0.001,0.01,1.913747,47,0 +Main-chain B distribution (MC-bond B RMSZ),0,4,0.001,0.021544,1.206701,45,0 +Main-chain B distribution (MC-bond B RMSZ),0,5,0.001,0.046416,0.755965,46,0 +Main-chain B distribution (MC-bond B RMSZ),0,6,0.001,0.1,0.438298,47,0 +Main-chain B distribution (MC-bond B RMSZ),0,7,0.001,0.215443,0.270233,46,0 +Main-chain B distribution (MC-bond B RMSZ),0,8,0.001,0.464159,0.242171,47,0 +Main-chain B distribution (MC-bond B RMSZ),0,9,0.001,1.0,0.156171,47,0 +Main-chain B distribution (MC-bond B RMSZ),1,0,0.002154,0.001,6.266897,47,0 +Main-chain B distribution (MC-bond B RMSZ),1,1,0.002154,0.002154,4.681944,47,0 +Main-chain B distribution (MC-bond B RMSZ),1,2,0.002154,0.004642,3.171806,47,0 +Main-chain B distribution (MC-bond B RMSZ),1,3,0.002154,0.01,2.084942,47,0 +Main-chain B distribution (MC-bond B RMSZ),1,4,0.002154,0.021544,1.338276,47,0 +Main-chain B distribution (MC-bond B RMSZ),1,5,0.002154,0.046416,0.741935,47,0 +Main-chain B distribution (MC-bond B RMSZ),1,6,0.002154,0.1,0.440299,47,0 +Main-chain B distribution (MC-bond B RMSZ),1,7,0.002154,0.215443,0.3,47,0 +Main-chain B distribution (MC-bond B RMSZ),1,8,0.002154,0.464159,0.233333,47,0 +Main-chain B distribution (MC-bond B RMSZ),1,9,0.002154,1.0,0.16525,47,0 +Main-chain B distribution (MC-bond B RMSZ),2,0,0.004642,0.001,6.55906,47,0 +Main-chain B distribution (MC-bond B RMSZ),2,1,0.004642,0.002154,4.62236,47,0 +Main-chain B distribution (MC-bond B RMSZ),2,2,0.004642,0.004642,3.421359,47,0 +Main-chain B distribution (MC-bond B RMSZ),2,3,0.004642,0.01,2.177711,47,0 +Main-chain B distribution (MC-bond B RMSZ),2,4,0.004642,0.021544,1.385181,47,0 +Main-chain B distribution (MC-bond B RMSZ),2,5,0.004642,0.046416,0.816464,47,0 +Main-chain B distribution (MC-bond B RMSZ),2,6,0.004642,0.1,0.463816,47,0 +Main-chain B distribution (MC-bond B RMSZ),2,7,0.004642,0.215443,0.306569,47,0 +Main-chain B distribution (MC-bond B RMSZ),2,8,0.004642,0.464159,0.239826,47,0 +Main-chain B distribution (MC-bond B RMSZ),2,9,0.004642,1.0,0.150766,47,0 +Main-chain B distribution (MC-bond B RMSZ),3,0,0.01,0.001,6.018174,47,0 +Main-chain B distribution (MC-bond B RMSZ),3,1,0.01,0.002154,4.541401,47,0 +Main-chain B distribution (MC-bond B RMSZ),3,2,0.01,0.004642,3.388728,47,0 +Main-chain B distribution (MC-bond B RMSZ),3,3,0.01,0.01,2.365269,47,0 +Main-chain B distribution (MC-bond B RMSZ),3,4,0.01,0.021544,1.463542,47,0 +Main-chain B distribution (MC-bond B RMSZ),3,5,0.01,0.046416,0.901168,47,0 +Main-chain B distribution (MC-bond B RMSZ),3,6,0.01,0.1,0.500544,47,0 +Main-chain B distribution (MC-bond B RMSZ),3,7,0.01,0.215443,0.305889,47,0 +Main-chain B distribution (MC-bond B RMSZ),3,8,0.01,0.464159,0.230863,47,0 +Main-chain B distribution (MC-bond B RMSZ),3,9,0.01,1.0,0.147495,46,0 +Main-chain B distribution (MC-bond B RMSZ),4,0,0.021544,0.001,6.117647,47,0 +Main-chain B distribution (MC-bond B RMSZ),4,1,0.021544,0.002154,4.618746,47,0 +Main-chain B distribution (MC-bond B RMSZ),4,2,0.021544,0.004642,3.456683,46,0 +Main-chain B distribution (MC-bond B RMSZ),4,3,0.021544,0.01,2.42279,46,0 +Main-chain B distribution (MC-bond B RMSZ),4,4,0.021544,0.021544,1.607075,47,0 +Main-chain B distribution (MC-bond B RMSZ),4,5,0.021544,0.046416,0.97249,47,0 +Main-chain B distribution (MC-bond B RMSZ),4,6,0.021544,0.1,0.541973,47,0 +Main-chain B distribution (MC-bond B RMSZ),4,7,0.021544,0.215443,0.315713,46,0 +Main-chain B distribution (MC-bond B RMSZ),4,8,0.021544,0.464159,0.227914,47,0 +Main-chain B distribution (MC-bond B RMSZ),4,9,0.021544,1.0,0.143704,47,0 +Main-chain B distribution (MC-bond B RMSZ),5,0,0.046416,0.001,6.005361,47,0 +Main-chain B distribution (MC-bond B RMSZ),5,1,0.046416,0.002154,4.38722,47,0 +Main-chain B distribution (MC-bond B RMSZ),5,2,0.046416,0.004642,3.427978,46,0 +Main-chain B distribution (MC-bond B RMSZ),5,3,0.046416,0.01,2.464974,47,0 +Main-chain B distribution (MC-bond B RMSZ),5,4,0.046416,0.021544,1.658147,47,0 +Main-chain B distribution (MC-bond B RMSZ),5,5,0.046416,0.046416,1.060105,47,0 +Main-chain B distribution (MC-bond B RMSZ),5,6,0.046416,0.1,0.583447,47,0 +Main-chain B distribution (MC-bond B RMSZ),5,7,0.046416,0.215443,0.362628,46,0 +Main-chain B distribution (MC-bond B RMSZ),5,8,0.046416,0.464159,0.248083,47,0 +Main-chain B distribution (MC-bond B RMSZ),5,9,0.046416,1.0,0.153145,47,0 +Main-chain B distribution (MC-bond B RMSZ),6,0,0.1,0.001,5.878531,47,0 +Main-chain B distribution (MC-bond B RMSZ),6,1,0.1,0.002154,4.399463,46,0 +Main-chain B distribution (MC-bond B RMSZ),6,2,0.1,0.004642,3.435162,46,0 +Main-chain B distribution (MC-bond B RMSZ),6,3,0.1,0.01,2.477759,47,0 +Main-chain B distribution (MC-bond B RMSZ),6,4,0.1,0.021544,1.691191,47,0 +Main-chain B distribution (MC-bond B RMSZ),6,5,0.1,0.046416,1.081633,45,0 +Main-chain B distribution (MC-bond B RMSZ),6,6,0.1,0.1,0.619919,47,0 +Main-chain B distribution (MC-bond B RMSZ),6,7,0.1,0.215443,0.352017,47,0 +Main-chain B distribution (MC-bond B RMSZ),6,8,0.1,0.464159,0.209056,47,0 +Main-chain B distribution (MC-bond B RMSZ),6,9,0.1,1.0,0.131737,47,0 +Main-chain B distribution (MC-bond B RMSZ),7,0,0.215443,0.001,5.781178,47,0 +Main-chain B distribution (MC-bond B RMSZ),7,1,0.215443,0.002154,4.394723,47,0 +Main-chain B distribution (MC-bond B RMSZ),7,2,0.215443,0.004642,3.305215,45,0 +Main-chain B distribution (MC-bond B RMSZ),7,3,0.215443,0.01,2.496147,47,0 +Main-chain B distribution (MC-bond B RMSZ),7,4,0.215443,0.021544,1.68361,47,1 +Main-chain B distribution (MC-bond B RMSZ),7,5,0.215443,0.046416,1.090411,46,0 +Main-chain B distribution (MC-bond B RMSZ),7,6,0.215443,0.1,0.634267,47,0 +Main-chain B distribution (MC-bond B RMSZ),7,7,0.215443,0.215443,0.381947,47,0 +Main-chain B distribution (MC-bond B RMSZ),7,8,0.215443,0.464159,0.216419,46,0 +Main-chain B distribution (MC-bond B RMSZ),7,9,0.215443,1.0,0.124424,47,0 +Main-chain B distribution (MC-bond B RMSZ),8,0,0.464159,0.001,5.911011,47,0 +Main-chain B distribution (MC-bond B RMSZ),8,1,0.464159,0.002154,4.522405,47,0 +Main-chain B distribution (MC-bond B RMSZ),8,2,0.464159,0.004642,3.337948,47,0 +Main-chain B distribution (MC-bond B RMSZ),8,3,0.464159,0.01,2.44019,47,0 +Main-chain B distribution (MC-bond B RMSZ),8,4,0.464159,0.021544,1.647182,47,0 +Main-chain B distribution (MC-bond B RMSZ),8,5,0.464159,0.046416,1.055199,47,0 +Main-chain B distribution (MC-bond B RMSZ),8,6,0.464159,0.1,0.644863,47,0 +Main-chain B distribution (MC-bond B RMSZ),8,7,0.464159,0.215443,0.3701,47,0 +Main-chain B distribution (MC-bond B RMSZ),8,8,0.464159,0.464159,0.209055,47,0 +Main-chain B distribution (MC-bond B RMSZ),8,9,0.464159,1.0,0.119064,47,0 +Main-chain B distribution (MC-bond B RMSZ),9,0,1.0,0.001,6.06587,47,0 +Main-chain B distribution (MC-bond B RMSZ),9,1,1.0,0.002154,4.485064,47,0 +Main-chain B distribution (MC-bond B RMSZ),9,2,1.0,0.004642,3.317413,47,0 +Main-chain B distribution (MC-bond B RMSZ),9,3,1.0,0.01,2.373686,47,0 +Main-chain B distribution (MC-bond B RMSZ),9,4,1.0,0.021544,1.598209,47,0 +Main-chain B distribution (MC-bond B RMSZ),9,5,1.0,0.046416,1.005291,47,0 +Main-chain B distribution (MC-bond B RMSZ),9,6,1.0,0.1,0.631184,47,0 +Main-chain B distribution (MC-bond B RMSZ),9,7,1.0,0.215443,0.368657,47,0 +Main-chain B distribution (MC-bond B RMSZ),9,8,1.0,0.464159,0.191762,47,0 +Main-chain B distribution (MC-bond B RMSZ),9,9,1.0,1.0,0.100203,47,0 +R-free − R-work gap (overfitting),0,0,0.001,0.001,0.1099,46,0 +R-free − R-work gap (overfitting),0,1,0.001,0.002154,0.1106,45,0 +R-free − R-work gap (overfitting),0,2,0.001,0.004642,0.1056,46,0 +R-free − R-work gap (overfitting),0,3,0.001,0.01,0.109,47,0 +R-free − R-work gap (overfitting),0,4,0.001,0.021544,0.1092,45,0 +R-free − R-work gap (overfitting),0,5,0.001,0.046416,0.10575,46,0 +R-free − R-work gap (overfitting),0,6,0.001,0.1,0.1111,47,0 +R-free − R-work gap (overfitting),0,7,0.001,0.215443,0.1083,46,0 +R-free − R-work gap (overfitting),0,8,0.001,0.464159,0.1109,47,0 +R-free − R-work gap (overfitting),0,9,0.001,1.0,0.1183,47,0 +R-free − R-work gap (overfitting),1,0,0.002154,0.001,0.0972,47,0 +R-free − R-work gap (overfitting),1,1,0.002154,0.002154,0.0992,47,0 +R-free − R-work gap (overfitting),1,2,0.002154,0.004642,0.0973,47,0 +R-free − R-work gap (overfitting),1,3,0.002154,0.01,0.0977,47,0 +R-free − R-work gap (overfitting),1,4,0.002154,0.021544,0.0967,47,0 +R-free − R-work gap (overfitting),1,5,0.002154,0.046416,0.0976,47,0 +R-free − R-work gap (overfitting),1,6,0.002154,0.1,0.1004,47,0 +R-free − R-work gap (overfitting),1,7,0.002154,0.215443,0.1,47,0 +R-free − R-work gap (overfitting),1,8,0.002154,0.464159,0.1038,47,0 +R-free − R-work gap (overfitting),1,9,0.002154,1.0,0.1044,47,0 +R-free − R-work gap (overfitting),2,0,0.004642,0.001,0.0879,47,0 +R-free − R-work gap (overfitting),2,1,0.004642,0.002154,0.0882,47,0 +R-free − R-work gap (overfitting),2,2,0.004642,0.004642,0.0883,47,0 +R-free − R-work gap (overfitting),2,3,0.004642,0.01,0.0863,47,0 +R-free − R-work gap (overfitting),2,4,0.004642,0.021544,0.0843,47,0 +R-free − R-work gap (overfitting),2,5,0.004642,0.046416,0.086,47,0 +R-free − R-work gap (overfitting),2,6,0.004642,0.1,0.0837,47,0 +R-free − R-work gap (overfitting),2,7,0.004642,0.215443,0.0884,47,0 +R-free − R-work gap (overfitting),2,8,0.004642,0.464159,0.0917,47,0 +R-free − R-work gap (overfitting),2,9,0.004642,1.0,0.0954,47,0 +R-free − R-work gap (overfitting),3,0,0.01,0.001,0.0779,47,0 +R-free − R-work gap (overfitting),3,1,0.01,0.002154,0.0756,47,0 +R-free − R-work gap (overfitting),3,2,0.01,0.004642,0.0769,47,0 +R-free − R-work gap (overfitting),3,3,0.01,0.01,0.0766,47,0 +R-free − R-work gap (overfitting),3,4,0.01,0.021544,0.0752,47,0 +R-free − R-work gap (overfitting),3,5,0.01,0.046416,0.0734,47,0 +R-free − R-work gap (overfitting),3,6,0.01,0.1,0.0718,47,0 +R-free − R-work gap (overfitting),3,7,0.01,0.215443,0.0732,47,0 +R-free − R-work gap (overfitting),3,8,0.01,0.464159,0.0769,47,0 +R-free − R-work gap (overfitting),3,9,0.01,1.0,0.0814,46,0 +R-free − R-work gap (overfitting),4,0,0.021544,0.001,0.0707,47,0 +R-free − R-work gap (overfitting),4,1,0.021544,0.002154,0.0693,47,0 +R-free − R-work gap (overfitting),4,2,0.021544,0.004642,0.06765,46,0 +R-free − R-work gap (overfitting),4,3,0.021544,0.01,0.06415,46,0 +R-free − R-work gap (overfitting),4,4,0.021544,0.021544,0.0617,47,0 +R-free − R-work gap (overfitting),4,5,0.021544,0.046416,0.0613,47,0 +R-free − R-work gap (overfitting),4,6,0.021544,0.1,0.0632,47,0 +R-free − R-work gap (overfitting),4,7,0.021544,0.215443,0.06325,46,0 +R-free − R-work gap (overfitting),4,8,0.021544,0.464159,0.0647,47,0 +R-free − R-work gap (overfitting),4,9,0.021544,1.0,0.0684,47,0 +R-free − R-work gap (overfitting),5,0,0.046416,0.001,0.0653,47,0 +R-free − R-work gap (overfitting),5,1,0.046416,0.002154,0.0635,47,0 +R-free − R-work gap (overfitting),5,2,0.046416,0.004642,0.05995,46,0 +R-free − R-work gap (overfitting),5,3,0.046416,0.01,0.0582,47,0 +R-free − R-work gap (overfitting),5,4,0.046416,0.021544,0.055,47,0 +R-free − R-work gap (overfitting),5,5,0.046416,0.046416,0.0516,47,0 +R-free − R-work gap (overfitting),5,6,0.046416,0.1,0.0521,47,0 +R-free − R-work gap (overfitting),5,7,0.046416,0.215443,0.05355,46,0 +R-free − R-work gap (overfitting),5,8,0.046416,0.464159,0.0544,47,0 +R-free − R-work gap (overfitting),5,9,0.046416,1.0,0.0568,47,0 +R-free − R-work gap (overfitting),6,0,0.1,0.001,0.0597,47,0 +R-free − R-work gap (overfitting),6,1,0.1,0.002154,0.05825,46,0 +R-free − R-work gap (overfitting),6,2,0.1,0.004642,0.05635,46,0 +R-free − R-work gap (overfitting),6,3,0.1,0.01,0.0525,47,0 +R-free − R-work gap (overfitting),6,4,0.1,0.021544,0.0497,47,0 +R-free − R-work gap (overfitting),6,5,0.1,0.046416,0.0469,45,0 +R-free − R-work gap (overfitting),6,6,0.1,0.1,0.0474,47,0 +R-free − R-work gap (overfitting),6,7,0.1,0.215443,0.0447,47,0 +R-free − R-work gap (overfitting),6,8,0.1,0.464159,0.0482,47,0 +R-free − R-work gap (overfitting),6,9,0.1,1.0,0.0475,47,0 +R-free − R-work gap (overfitting),7,0,0.215443,0.001,0.0526,47,0 +R-free − R-work gap (overfitting),7,1,0.215443,0.002154,0.0524,47,0 +R-free − R-work gap (overfitting),7,2,0.215443,0.004642,0.0486,45,0 +R-free − R-work gap (overfitting),7,3,0.215443,0.01,0.0466,47,0 +R-free − R-work gap (overfitting),7,4,0.215443,0.021544,0.0421,47,1 +R-free − R-work gap (overfitting),7,5,0.215443,0.046416,0.0426,46,0 +R-free − R-work gap (overfitting),7,6,0.215443,0.1,0.0395,47,0 +R-free − R-work gap (overfitting),7,7,0.215443,0.215443,0.0395,47,0 +R-free − R-work gap (overfitting),7,8,0.215443,0.464159,0.04025,46,0 +R-free − R-work gap (overfitting),7,9,0.215443,1.0,0.0411,47,0 +R-free − R-work gap (overfitting),8,0,0.464159,0.001,0.0484,47,0 +R-free − R-work gap (overfitting),8,1,0.464159,0.002154,0.0464,47,0 +R-free − R-work gap (overfitting),8,2,0.464159,0.004642,0.0446,47,0 +R-free − R-work gap (overfitting),8,3,0.464159,0.01,0.0411,47,0 +R-free − R-work gap (overfitting),8,4,0.464159,0.021544,0.0378,47,0 +R-free − R-work gap (overfitting),8,5,0.464159,0.046416,0.0343,47,0 +R-free − R-work gap (overfitting),8,6,0.464159,0.1,0.0305,47,0 +R-free − R-work gap (overfitting),8,7,0.464159,0.215443,0.03,47,0 +R-free − R-work gap (overfitting),8,8,0.464159,0.464159,0.0279,47,0 +R-free − R-work gap (overfitting),8,9,0.464159,1.0,0.0293,47,0 +R-free − R-work gap (overfitting),9,0,1.0,0.001,0.0413,47,0 +R-free − R-work gap (overfitting),9,1,1.0,0.002154,0.0407,47,0 +R-free − R-work gap (overfitting),9,2,1.0,0.004642,0.0386,47,0 +R-free − R-work gap (overfitting),9,3,1.0,0.01,0.0367,47,0 +R-free − R-work gap (overfitting),9,4,1.0,0.021544,0.0312,47,0 +R-free − R-work gap (overfitting),9,5,1.0,0.046416,0.0279,47,0 +R-free − R-work gap (overfitting),9,6,1.0,0.1,0.0233,47,0 +R-free − R-work gap (overfitting),9,7,1.0,0.215443,0.0213,47,0 +R-free − R-work gap (overfitting),9,8,1.0,0.464159,0.0213,47,0 +R-free − R-work gap (overfitting),9,9,1.0,1.0,0.0208,47,0 +median R-free,0,0,0.001,0.001,0.3576,46,0 +median R-free,0,1,0.001,0.002154,0.3599,45,0 +median R-free,0,2,0.001,0.004642,0.35475,46,0 +median R-free,0,3,0.001,0.01,0.3588,47,0 +median R-free,0,4,0.001,0.021544,0.36,45,0 +median R-free,0,5,0.001,0.046416,0.36705,46,0 +median R-free,0,6,0.001,0.1,0.3788,47,0 +median R-free,0,7,0.001,0.215443,0.3771,46,0 +median R-free,0,8,0.001,0.464159,0.3742,47,0 +median R-free,0,9,0.001,1.0,0.378,47,0 +median R-free,1,0,0.002154,0.001,0.3469,47,0 +median R-free,1,1,0.002154,0.002154,0.3465,47,0 +median R-free,1,2,0.002154,0.004642,0.3471,47,0 +median R-free,1,3,0.002154,0.01,0.3565,47,0 +median R-free,1,4,0.002154,0.021544,0.3507,47,0 +median R-free,1,5,0.002154,0.046416,0.36,47,0 +median R-free,1,6,0.002154,0.1,0.365,47,0 +median R-free,1,7,0.002154,0.215443,0.3715,47,0 +median R-free,1,8,0.002154,0.464159,0.3723,47,0 +median R-free,1,9,0.002154,1.0,0.3689,47,0 +median R-free,2,0,0.004642,0.001,0.3345,47,0 +median R-free,2,1,0.004642,0.002154,0.3352,47,0 +median R-free,2,2,0.004642,0.004642,0.335,47,0 +median R-free,2,3,0.004642,0.01,0.3347,47,0 +median R-free,2,4,0.004642,0.021544,0.3368,47,0 +median R-free,2,5,0.004642,0.046416,0.3417,47,0 +median R-free,2,6,0.004642,0.1,0.3529,47,0 +median R-free,2,7,0.004642,0.215443,0.3537,47,0 +median R-free,2,8,0.004642,0.464159,0.3589,47,0 +median R-free,2,9,0.004642,1.0,0.3597,47,0 +median R-free,3,0,0.01,0.001,0.3317,47,0 +median R-free,3,1,0.01,0.002154,0.3309,47,0 +median R-free,3,2,0.01,0.004642,0.3282,47,0 +median R-free,3,3,0.01,0.01,0.3281,47,0 +median R-free,3,4,0.01,0.021544,0.3272,47,0 +median R-free,3,5,0.01,0.046416,0.328,47,0 +median R-free,3,6,0.01,0.1,0.3352,47,0 +median R-free,3,7,0.01,0.215443,0.3473,47,0 +median R-free,3,8,0.01,0.464159,0.3532,47,0 +median R-free,3,9,0.01,1.0,0.3542,46,0 +median R-free,4,0,0.021544,0.001,0.3276,47,0 +median R-free,4,1,0.021544,0.002154,0.3262,47,0 +median R-free,4,2,0.021544,0.004642,0.3171,46,0 +median R-free,4,3,0.021544,0.01,0.31495,46,0 +median R-free,4,4,0.021544,0.021544,0.3214,47,0 +median R-free,4,5,0.021544,0.046416,0.3248,47,0 +median R-free,4,6,0.021544,0.1,0.329,47,0 +median R-free,4,7,0.021544,0.215443,0.3354,46,0 +median R-free,4,8,0.021544,0.464159,0.3439,47,0 +median R-free,4,9,0.021544,1.0,0.3464,47,0 +median R-free,5,0,0.046416,0.001,0.317,47,0 +median R-free,5,1,0.046416,0.002154,0.3096,47,0 +median R-free,5,2,0.046416,0.004642,0.30855,46,0 +median R-free,5,3,0.046416,0.01,0.3051,47,0 +median R-free,5,4,0.046416,0.021544,0.3089,47,0 +median R-free,5,5,0.046416,0.046416,0.3152,47,0 +median R-free,5,6,0.046416,0.1,0.3211,47,0 +median R-free,5,7,0.046416,0.215443,0.3296,46,0 +median R-free,5,8,0.046416,0.464159,0.336,47,0 +median R-free,5,9,0.046416,1.0,0.3394,47,0 +median R-free,6,0,0.1,0.001,0.3085,47,0 +median R-free,6,1,0.1,0.002154,0.3023,46,0 +median R-free,6,2,0.1,0.004642,0.30185,46,0 +median R-free,6,3,0.1,0.01,0.3024,47,0 +median R-free,6,4,0.1,0.021544,0.3006,47,0 +median R-free,6,5,0.1,0.046416,0.3042,45,0 +median R-free,6,6,0.1,0.1,0.3143,47,0 +median R-free,6,7,0.1,0.215443,0.3234,47,0 +median R-free,6,8,0.1,0.464159,0.3341,47,0 +median R-free,6,9,0.1,1.0,0.3375,47,0 +median R-free,7,0,0.215443,0.001,0.3087,47,0 +median R-free,7,1,0.215443,0.002154,0.3003,47,0 +median R-free,7,2,0.215443,0.004642,0.2984,45,0 +median R-free,7,3,0.215443,0.01,0.2982,47,0 +median R-free,7,4,0.215443,0.021544,0.2985,47,1 +median R-free,7,5,0.215443,0.046416,0.3049,46,0 +median R-free,7,6,0.215443,0.1,0.3138,47,0 +median R-free,7,7,0.215443,0.215443,0.3192,47,0 +median R-free,7,8,0.215443,0.464159,0.3289,46,0 +median R-free,7,9,0.215443,1.0,0.3343,47,0 +median R-free,8,0,0.464159,0.001,0.3079,47,0 +median R-free,8,1,0.464159,0.002154,0.3062,47,0 +median R-free,8,2,0.464159,0.004642,0.3038,47,0 +median R-free,8,3,0.464159,0.01,0.3007,47,0 +median R-free,8,4,0.464159,0.021544,0.3078,47,0 +median R-free,8,5,0.464159,0.046416,0.3126,47,0 +median R-free,8,6,0.464159,0.1,0.3194,47,0 +median R-free,8,7,0.464159,0.215443,0.3264,47,0 +median R-free,8,8,0.464159,0.464159,0.3355,47,0 +median R-free,8,9,0.464159,1.0,0.341,47,0 +median R-free,9,0,1.0,0.001,0.3203,47,0 +median R-free,9,1,1.0,0.002154,0.3173,47,0 +median R-free,9,2,1.0,0.004642,0.3178,47,0 +median R-free,9,3,1.0,0.01,0.3165,47,0 +median R-free,9,4,1.0,0.021544,0.3214,47,0 +median R-free,9,5,1.0,0.046416,0.3259,47,0 +median R-free,9,6,1.0,0.1,0.3267,47,0 +median R-free,9,7,1.0,0.215443,0.3375,47,0 +median R-free,9,8,1.0,0.464159,0.3481,47,0 +median R-free,9,9,1.0,1.0,0.3535,47,0 diff --git a/paper/source_data/exF2_panelA_rfree_points.csv b/paper/source_data/exF2_panelA_rfree_points.csv index 89ed3e27..2ddd587c 100644 --- a/paper/source_data/exF2_panelA_rfree_points.csv +++ b/paper/source_data/exF2_panelA_rfree_points.csv @@ -1,1447 +1,1451 @@ metric,reference,code,d_min,delta_pp -R-free,PHENIX,2EU9,1.399979,-0.56 -R-free,PHENIX,5JD9,1.400773,0.56 -R-free,PHENIX,1Z3X,1.499852,0.15 -R-free,PHENIX,1I1N,1.499858,0.06 -R-free,PHENIX,5K2X,1.499946,-0.2 -R-free,PHENIX,1UKV,1.499959,-1.04 -R-free,PHENIX,5LW0,1.499985,0.54 -R-free,PHENIX,1P3C,1.500004,0.1 -R-free,PHENIX,3CXM,1.500005,0.2 -R-free,PHENIX,2DQ6,1.500006,-0.46 -R-free,PHENIX,5IQM,1.500007,-0.4 -R-free,PHENIX,5G4I,1.500008,-0.88 -R-free,PHENIX,6TT5,1.500008,-0.64 -R-free,PHENIX,4V15,1.500009,-0.28 -R-free,PHENIX,3OC7,1.500012,-0.64 -R-free,PHENIX,2I53,1.500012,0.35 -R-free,PHENIX,2YN0,1.500022,0.21 -R-free,PHENIX,5NTB,1.500053,-0.99 -R-free,PHENIX,1A4I,1.500611,-0.75 -R-free,PHENIX,3BGU,1.500741,-0.59 -R-free,PHENIX,3D49,1.501934,-3.01 -R-free,PHENIX,6E0M,1.518222,-2.21 -R-free,PHENIX,2GUH,1.519005,0.11 -R-free,PHENIX,6Z1S,1.532468,-0.75 -R-free,PHENIX,2QML,1.54885,-0.46 -R-free,PHENIX,5EG2,1.548965,-0.37 -R-free,PHENIX,5YAY,1.549813,0.44 -R-free,PHENIX,1WTJ,1.55,-1.46 -R-free,PHENIX,3G39,1.550753,-0.53 -R-free,PHENIX,5I2H,1.550985,0.25 -R-free,PHENIX,5OF1,1.558022,-1.66 -R-free,PHENIX,2QHL,1.560241,0.32 -R-free,PHENIX,3N55,1.568706,-0.13 -R-free,PHENIX,1JU3,1.583364,0.36 -R-free,PHENIX,2HXW,1.583993,-0.4 -R-free,PHENIX,1WLZ,1.596113,-0.39 -R-free,PHENIX,1ZZ0,1.596351,-0.29 -R-free,PHENIX,1GPQ,1.597966,-0.65 -R-free,PHENIX,4RO5,1.598004,-0.21 -R-free,PHENIX,5Z6D,1.598011,-0.5 -R-free,PHENIX,5B5I,1.599271,1.5 -R-free,PHENIX,3LW3,1.599408,0.12 -R-free,PHENIX,1L9X,1.599637,0.06 -R-free,PHENIX,3QLA,1.59985,-0.7 -R-free,PHENIX,3CB0,1.600001,-0.34 -R-free,PHENIX,3L1W,1.600001,0.06 -R-free,PHENIX,5BOV,1.600001,0.4 -R-free,PHENIX,4U7A,1.600006,-0.51 -R-free,PHENIX,2D68,1.600008,-0.62 -R-free,PHENIX,3FJU,1.600016,0.57 -R-free,PHENIX,3W56,1.600016,-0.68 -R-free,PHENIX,4L9U,1.600038,-0.41 -R-free,PHENIX,1AQZ,1.60011,0.39 -R-free,PHENIX,1X6O,1.600176,-0.66 -R-free,PHENIX,3HL0,1.601,-0.64 -R-free,PHENIX,6W9K,1.604448,-1.71 -R-free,PHENIX,4K36,1.619001,-0.05 -R-free,PHENIX,3M1T,1.620274,-0.43 -R-free,PHENIX,4CE5,1.630009,0.08 -R-free,PHENIX,3FPR,1.630049,-1.78 -R-free,PHENIX,2PQV,1.634705,-0.68 -R-free,PHENIX,4KYQ,1.643029,-0.01 -R-free,PHENIX,6FJU,1.647491,-0.97 -R-free,PHENIX,3RLE,1.648703,0.57 -R-free,PHENIX,1EZW,1.649843,-0.13 -R-free,PHENIX,4UWX,1.650005,-4.01 -R-free,PHENIX,6SRB,1.650018,-0.08 -R-free,PHENIX,2A9S,1.652399,0.06 -R-free,PHENIX,1W2Y,1.653174,-0.36 -R-free,PHENIX,1O6D,1.662573,0.57 -R-free,PHENIX,1ZKL,1.669472,0.2 -R-free,PHENIX,2WNH,1.682018,0.01 -R-free,PHENIX,2W9Y,1.682365,-0.55 -R-free,PHENIX,3CBM,1.685541,-1.62 -R-free,PHENIX,3GF6,1.690009,0.73 -R-free,PHENIX,3MQ2,1.690016,-0.01 -R-free,PHENIX,6I50,1.690076,-0.55 -R-free,PHENIX,3ED4,1.696001,-0.04 -R-free,PHENIX,2ZON,1.696004,0.4 -R-free,PHENIX,4DOV,1.696091,-0.78 -R-free,PHENIX,2RH3,1.697875,-0.57 -R-free,PHENIX,1PXZ,1.698273,-0.1 -R-free,PHENIX,3EFY,1.698319,-0.57 +R-free,PHENIX,2EU9,1.399979,-0.58 +R-free,PHENIX,5JD9,1.400773,0.09 +R-free,PHENIX,1Z3X,1.499852,-0.18 +R-free,PHENIX,1I1N,1.499858,0.07 +R-free,PHENIX,5K2X,1.499946,-0.22 +R-free,PHENIX,1UKV,1.499959,-0.81 +R-free,PHENIX,5LW0,1.499985,0.59 +R-free,PHENIX,1P3C,1.500004,0.14 +R-free,PHENIX,3CXM,1.500005,0.24 +R-free,PHENIX,2DQ6,1.500006,-0.64 +R-free,PHENIX,5IQM,1.500007,-0.74 +R-free,PHENIX,5G4I,1.500008,-0.83 +R-free,PHENIX,6TT5,1.500008,-0.73 +R-free,PHENIX,4V15,1.500009,-0.41 +R-free,PHENIX,3OC7,1.500012,-0.3 +R-free,PHENIX,2I53,1.500012,-0.22 +R-free,PHENIX,2YN0,1.500022,0.2 +R-free,PHENIX,5NTB,1.500053,-0.98 +R-free,PHENIX,1A4I,1.500611,-0.84 +R-free,PHENIX,3BGU,1.500741,-0.8 +R-free,PHENIX,3D49,1.501934,-3.56 +R-free,PHENIX,6E0M,1.518222,-2.1 +R-free,PHENIX,2GUH,1.519005,0.03 +R-free,PHENIX,6Z1S,1.532468,-0.54 +R-free,PHENIX,2QML,1.54885,0.33 +R-free,PHENIX,5EG2,1.548965,-0.48 +R-free,PHENIX,5YAY,1.549813,0.49 +R-free,PHENIX,1WTJ,1.55,-1.96 +R-free,PHENIX,3G39,1.550753,-0.35 +R-free,PHENIX,5I2H,1.550985,0.2 +R-free,PHENIX,5OF1,1.558022,-1.8 +R-free,PHENIX,2QHL,1.560241,0.18 +R-free,PHENIX,3N55,1.568706,0.1 +R-free,PHENIX,1JU3,1.583364,0.32 +R-free,PHENIX,2HXW,1.583993,-0.53 +R-free,PHENIX,1WLZ,1.596113,-0.23 +R-free,PHENIX,1ZZ0,1.596351,-0.26 +R-free,PHENIX,1GPQ,1.597966,-1.06 +R-free,PHENIX,4RO5,1.598004,-0.15 +R-free,PHENIX,5Z6D,1.598011,-0.33 +R-free,PHENIX,5B5I,1.599271,-2.19 +R-free,PHENIX,3LW3,1.599408,-0.03 +R-free,PHENIX,1L9X,1.599637,0.15 +R-free,PHENIX,3QLA,1.59985,-0.71 +R-free,PHENIX,3CB0,1.600001,-0.27 +R-free,PHENIX,3L1W,1.600001,-0.04 +R-free,PHENIX,5BOV,1.600001,0.44 +R-free,PHENIX,4U7A,1.600006,-0.71 +R-free,PHENIX,2D68,1.600008,-0.98 +R-free,PHENIX,3FJU,1.600016,0.47 +R-free,PHENIX,3W56,1.600016,-0.54 +R-free,PHENIX,4L9U,1.600038,-3.9 +R-free,PHENIX,1AQZ,1.60011,0.64 +R-free,PHENIX,1X6O,1.600176,-1.27 +R-free,PHENIX,3HL0,1.601,-0.84 +R-free,PHENIX,6W9K,1.604448,-1.72 +R-free,PHENIX,4K36,1.619001,0.42 +R-free,PHENIX,3M1T,1.620274,-0.66 +R-free,PHENIX,4CE5,1.630009,-0.2 +R-free,PHENIX,3FPR,1.630049,-2.01 +R-free,PHENIX,2PQV,1.634705,-1.03 +R-free,PHENIX,4KYQ,1.643029,-0.31 +R-free,PHENIX,6FJU,1.647491,-0.49 +R-free,PHENIX,3RLE,1.648703,0.18 +R-free,PHENIX,1EZW,1.649843,-0.08 +R-free,PHENIX,4UWX,1.650005,-4.45 +R-free,PHENIX,6SRB,1.650018,0.12 +R-free,PHENIX,2A9S,1.652399,-0.07 +R-free,PHENIX,1W2Y,1.653174,-0.69 +R-free,PHENIX,1O6D,1.662573,-0.34 +R-free,PHENIX,1ZKL,1.669472,0.05 +R-free,PHENIX,2WNH,1.682018,-0.04 +R-free,PHENIX,2W9Y,1.682365,-0.92 +R-free,PHENIX,3CBM,1.685541,-2.09 +R-free,PHENIX,3GF6,1.690009,0.86 +R-free,PHENIX,3MQ2,1.690016,-0.6 +R-free,PHENIX,6I50,1.690076,-0.49 +R-free,PHENIX,3ED4,1.696001,0.0 +R-free,PHENIX,2ZON,1.696004,0.38 +R-free,PHENIX,4DOV,1.696091,-0.93 +R-free,PHENIX,2RH3,1.697875,-0.18 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+R-free,PHENIX,1W8A,2.800037,2.39 +R-free,PHENIX,4PDE,2.800053,1.0 +R-free,PHENIX,1WD8,2.800085,-1.51 +R-free,PHENIX,3FBI,2.800135,-2.39 +R-free,PHENIX,2OD8,2.800199,-2.68 +R-free,PHENIX,1V8Q,2.800227,3.27 +R-free,PHENIX,7BV5,2.801004,-0.18 +R-free,PHENIX,5JHO,2.801317,-1.96 +R-free,PHENIX,6AF3,2.803475,-2.6 +R-free,PHENIX,4W2R,2.807286,0.06 +R-free,PHENIX,2YGB,2.810016,1.49 +R-free,PHENIX,1VER,2.820304,1.08 +R-free,PHENIX,4LD7,2.829964,0.95 +R-free,PHENIX,5AD0,2.838758,8.24 +R-free,PHENIX,7EWF,2.85003,-0.5 +R-free,PHENIX,7LF4,2.850077,-0.34 +R-free,PHENIX,3PZ8,2.873268,-0.68 +R-free,PHENIX,4OC8,2.883917,1.66 +R-free,PHENIX,1R1K,2.896923,0.08 +R-free,PHENIX,3TIX,2.900002,-0.07 +R-free,PHENIX,5N6H,2.900003,0.69 +R-free,PHENIX,3W3T,2.90003,0.56 +R-free,PHENIX,2YJT,2.90015,7.68 +R-free,PHENIX,2ZME,2.900152,-2.13 +R-free,PHENIX,1M6E,2.900392,0.29 +R-free,PHENIX,3SHW,2.901063,-1.44 +R-free,PHENIX,7F9M,2.901076,0.02 +R-free,PHENIX,3MV2,2.90493,-0.16 +R-free,PHENIX,5GJM,2.905603,10.71 +R-free,PHENIX,2PK9,2.906443,0.27 +R-free,PHENIX,3W0L,2.920262,2.21 +R-free,PHENIX,5IY4,2.945057,-0.64 +R-free,PHENIX,6T80,2.990346,2.29 +R-free,PHENIX,2XD0,2.999488,-0.23 +R-free,PHENIX,6A93,3.000016,0.86 +R-free,PHENIX,4CKT,3.000176,2.52 +R-free,REFMAC,2EU9,1.399979,0.31 +R-free,REFMAC,5JD9,1.400773,-0.42 +R-free,REFMAC,1Z3X,1.499852,0.05 R-free,REFMAC,1I1N,1.499858,-0.78 -R-free,REFMAC,5K2X,1.499946,-0.88 -R-free,REFMAC,1UKV,1.499959,-1.04 -R-free,REFMAC,5LW0,1.499985,0.82 -R-free,REFMAC,1P3C,1.500004,-0.03 -R-free,REFMAC,3CXM,1.500005,0.15 -R-free,REFMAC,2DQ6,1.500006,-0.31 -R-free,REFMAC,5IQM,1.500007,0.22 -R-free,REFMAC,5G4I,1.500008,-0.23 -R-free,REFMAC,6TT5,1.500008,0.22 -R-free,REFMAC,4V15,1.500009,0.22 -R-free,REFMAC,3OC7,1.500012,-0.1 -R-free,REFMAC,2I53,1.500012,-0.05 -R-free,REFMAC,2YN0,1.500022,0.38 -R-free,REFMAC,5NTB,1.500053,-0.45 -R-free,REFMAC,1A4I,1.500611,2.01 -R-free,REFMAC,3BGU,1.500741,-0.57 -R-free,REFMAC,3D49,1.501934,-1.41 -R-free,REFMAC,6E0M,1.518222,-1.96 -R-free,REFMAC,2GUH,1.519005,0.22 -R-free,REFMAC,6Z1S,1.532468,-1.42 -R-free,REFMAC,2QML,1.54885,0.53 -R-free,REFMAC,5EG2,1.548965,0.61 -R-free,REFMAC,5YAY,1.549813,-0.19 -R-free,REFMAC,1WTJ,1.55,0.01 -R-free,REFMAC,3G39,1.550753,-0.46 -R-free,REFMAC,5I2H,1.550985,-1.72 -R-free,REFMAC,5OF1,1.558022,2.19 -R-free,REFMAC,2QHL,1.560241,-1.37 -R-free,REFMAC,3N55,1.568706,0.24 -R-free,REFMAC,1JU3,1.583364,0.08 -R-free,REFMAC,2HXW,1.583993,0.15 -R-free,REFMAC,1WLZ,1.596113,-0.22 -R-free,REFMAC,1ZZ0,1.596351,0.28 -R-free,REFMAC,1GPQ,1.597966,-0.75 -R-free,REFMAC,4RO5,1.598004,-1.53 -R-free,REFMAC,5Z6D,1.598011,-0.66 -R-free,REFMAC,5B5I,1.599271,4.75 -R-free,REFMAC,3LW3,1.599408,-0.67 -R-free,REFMAC,1L9X,1.599637,0.24 +R-free,REFMAC,5K2X,1.499946,-0.69 +R-free,REFMAC,1UKV,1.499959,-0.82 +R-free,REFMAC,5LW0,1.499985,0.85 +R-free,REFMAC,1P3C,1.500004,-0.01 +R-free,REFMAC,3CXM,1.500005,0.29 +R-free,REFMAC,2DQ6,1.500006,-0.46 +R-free,REFMAC,5IQM,1.500007,-0.12 +R-free,REFMAC,5G4I,1.500008,-0.21 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-R-free,REFMAC,1ZKL,1.669472,0.17 -R-free,REFMAC,2WNH,1.682018,0.26 -R-free,REFMAC,2W9Y,1.682365,0.73 -R-free,REFMAC,3CBM,1.685541,-0.94 -R-free,REFMAC,3GF6,1.690009,0.23 -R-free,REFMAC,3MQ2,1.690016,1.11 -R-free,REFMAC,6I50,1.690076,-0.02 -R-free,REFMAC,3ED4,1.696001,0.24 -R-free,REFMAC,2ZON,1.696004,0.54 -R-free,REFMAC,4DOV,1.696091,-0.63 -R-free,REFMAC,2RH3,1.697875,-0.52 -R-free,REFMAC,1PXZ,1.698273,-0.12 -R-free,REFMAC,3EFY,1.698319,-0.41 -R-free,REFMAC,5T0K,1.698405,0.43 -R-free,REFMAC,1WDV,1.6986,-0.1 -R-free,REFMAC,6IIW,1.698696,0.63 -R-free,REFMAC,2PN0,1.699004,0.58 -R-free,REFMAC,1BXE,1.699449,-0.62 -R-free,REFMAC,3ADO,1.699452,-0.05 -R-free,REFMAC,3VFO,1.699943,-6.63 -R-free,REFMAC,2CCH,1.699979,0.02 -R-free,REFMAC,4JHN,1.700004,0.5 -R-free,REFMAC,3D1M,1.700011,-1.04 -R-free,REFMAC,3QNM,1.700013,-0.41 -R-free,REFMAC,2FTX,1.700024,-1.28 -R-free,REFMAC,6RSN,1.700026,1.42 -R-free,REFMAC,5B5Q,1.700037,0.54 -R-free,REFMAC,4OX3,1.700041,0.45 -R-free,REFMAC,2R6R,1.700069,1.29 -R-free,REFMAC,4CLF,1.700099,-0.76 -R-free,REFMAC,3U2A,1.700111,0.28 -R-free,REFMAC,2FEX,1.700716,0.89 -R-free,REFMAC,2V62,1.700954,-0.1 -R-free,REFMAC,1QD9,1.701401,0.41 -R-free,REFMAC,6O6N,1.701629,0.93 -R-free,REFMAC,3PFY,1.702065,-0.3 -R-free,REFMAC,2PY2,1.703674,-0.75 -R-free,REFMAC,1GHW,1.70689,0.63 -R-free,REFMAC,5UXG,1.720241,-0.28 -R-free,REFMAC,3GMV,1.747812,4.76 -R-free,REFMAC,4N39,1.748001,-0.17 -R-free,REFMAC,1J8B,1.748015,-3.86 -R-free,REFMAC,2W3X,1.748764,-0.48 -R-free,REFMAC,3WNV,1.750002,-0.42 -R-free,REFMAC,4RQM,1.750004,0.31 -R-free,REFMAC,1GQ8,1.750021,-0.54 -R-free,REFMAC,2F1F,1.75003,-0.3 -R-free,REFMAC,2X26,1.750044,1.98 -R-free,REFMAC,3DJD,1.750215,0.12 -R-free,REFMAC,1XX1,1.750353,0.16 -R-free,REFMAC,3VST,1.750499,0.1 -R-free,REFMAC,4QN8,1.750647,0.72 -R-free,REFMAC,3IVB,1.751139,2.2 -R-free,REFMAC,4LZ2,1.760154,0.85 -R-free,REFMAC,4PV4,1.764006,-0.88 -R-free,REFMAC,5VIA,1.764029,0.05 -R-free,REFMAC,4HUJ,1.766539,0.93 -R-free,REFMAC,6TCT,1.767038,0.44 -R-free,REFMAC,1O4V,1.77002,0.38 -R-free,REFMAC,3IUG,1.770029,-0.33 -R-free,REFMAC,2DX6,1.778863,1.5 -R-free,REFMAC,4XLG,1.780034,-1.37 -R-free,REFMAC,4O62,1.780107,1.27 -R-free,REFMAC,5XG9,1.782638,-0.35 -R-free,REFMAC,1T3I,1.789405,0.46 -R-free,REFMAC,2OO2,1.794654,-2.44 -R-free,REFMAC,1J53,1.794693,0.57 -R-free,REFMAC,2DRY,1.795981,-0.22 -R-free,REFMAC,1RHC,1.797877,0.76 -R-free,REFMAC,5WWW,1.79795,2.24 -R-free,REFMAC,2QH9,1.798456,-0.78 -R-free,REFMAC,3VPB,1.798493,0.2 -R-free,REFMAC,4RK2,1.798967,0.83 -R-free,REFMAC,3EUS,1.799012,0.16 -R-free,REFMAC,3RQ4,1.799024,-0.36 -R-free,REFMAC,6GXS,1.799947,-0.37 -R-free,REFMAC,4F0F,1.799957,-0.95 -R-free,REFMAC,2YFA,1.799994,0.11 -R-free,REFMAC,1J5W,1.800001,0.24 -R-free,REFMAC,2PAV,1.800001,-0.04 -R-free,REFMAC,2XVS,1.800005,0.47 -R-free,REFMAC,4ZSF,1.800006,1.16 -R-free,REFMAC,4QKO,1.800006,-0.19 -R-free,REFMAC,2CCM,1.800007,-0.28 -R-free,REFMAC,3KGR,1.800008,-0.48 -R-free,REFMAC,3GLR,1.800012,0.95 -R-free,REFMAC,1TGS,1.800015,-1.19 -R-free,REFMAC,3U1D,1.800016,-0.42 -R-free,REFMAC,3BCI,1.80002,1.36 -R-free,REFMAC,2VEF,1.80002,0.07 -R-free,REFMAC,1RJD,1.800033,-0.44 -R-free,REFMAC,2G9W,1.800051,0.06 -R-free,REFMAC,2P38,1.800052,1.23 -R-free,REFMAC,4DA2,1.800057,0.82 +R-free,REFMAC,3CB0,1.600001,-0.65 +R-free,REFMAC,3L1W,1.600001,0.12 +R-free,REFMAC,5BOV,1.600001,0.43 +R-free,REFMAC,4U7A,1.600006,0.37 +R-free,REFMAC,2D68,1.600008,-1.12 +R-free,REFMAC,3FJU,1.600016,-0.29 +R-free,REFMAC,3W56,1.600016,-1.95 +R-free,REFMAC,4L9U,1.600038,-1.07 +R-free,REFMAC,1AQZ,1.60011,0.55 +R-free,REFMAC,1X6O,1.600176,-1.94 +R-free,REFMAC,3HL0,1.601,1.46 +R-free,REFMAC,6W9K,1.604448,-0.99 +R-free,REFMAC,4K36,1.619001,0.95 +R-free,REFMAC,3M1T,1.620274,-0.68 +R-free,REFMAC,4CE5,1.630009,-0.24 +R-free,REFMAC,3FPR,1.630049,0.57 +R-free,REFMAC,2PQV,1.634705,-0.28 +R-free,REFMAC,4KYQ,1.643029,2.49 +R-free,REFMAC,6FJU,1.647491,-0.14 +R-free,REFMAC,3RLE,1.648703,0.67 +R-free,REFMAC,1EZW,1.649843,-0.08 +R-free,REFMAC,4UWX,1.650005,-0.25 +R-free,REFMAC,6SRB,1.650018,-5.39 +R-free,REFMAC,2A9S,1.652399,-0.6 +R-free,REFMAC,1W2Y,1.653174,0.03 +R-free,REFMAC,1O6D,1.662573,0.03 +R-free,REFMAC,1ZKL,1.669472,-0.02 +R-free,REFMAC,2WNH,1.682018,0.19 +R-free,REFMAC,2W9Y,1.682365,0.31 +R-free,REFMAC,3CBM,1.685541,-1.37 +R-free,REFMAC,3GF6,1.690009,0.24 +R-free,REFMAC,3MQ2,1.690016,0.57 +R-free,REFMAC,6I50,1.690076,0.01 +R-free,REFMAC,3ED4,1.696001,0.27 +R-free,REFMAC,2ZON,1.696004,0.5 +R-free,REFMAC,4DOV,1.696091,-0.72 +R-free,REFMAC,2RH3,1.697875,-0.18 +R-free,REFMAC,1PXZ,1.698273,-0.03 +R-free,REFMAC,3EFY,1.698319,-0.64 +R-free,REFMAC,5T0K,1.698405,0.49 +R-free,REFMAC,1WDV,1.6986,-0.19 +R-free,REFMAC,6IIW,1.698696,-2.01 +R-free,REFMAC,2PN0,1.699004,0.21 +R-free,REFMAC,1BXE,1.699449,-0.76 +R-free,REFMAC,3ADO,1.699452,-0.19 +R-free,REFMAC,3VFO,1.699943,-7.54 +R-free,REFMAC,2CCH,1.699979,-0.4 +R-free,REFMAC,4JHN,1.700004,0.48 +R-free,REFMAC,3D1M,1.700011,-0.62 +R-free,REFMAC,3QNM,1.700013,-0.17 +R-free,REFMAC,2FTX,1.700024,-1.01 +R-free,REFMAC,6RSN,1.700026,0.46 +R-free,REFMAC,5B5Q,1.700037,0.15 +R-free,REFMAC,4OX3,1.700041,0.3 +R-free,REFMAC,2R6R,1.700069,1.27 +R-free,REFMAC,4CLF,1.700099,-1.01 +R-free,REFMAC,3U2A,1.700111,0.09 +R-free,REFMAC,2FEX,1.700716,0.36 +R-free,REFMAC,2V62,1.700954,-0.27 +R-free,REFMAC,1QD9,1.701401,0.18 +R-free,REFMAC,6O6N,1.701629,0.11 +R-free,REFMAC,3PFY,1.702065,-0.14 +R-free,REFMAC,2PY2,1.703674,-1.22 +R-free,REFMAC,1GHW,1.70689,0.24 +R-free,REFMAC,5UXG,1.720241,-0.25 +R-free,REFMAC,3GMV,1.747812,3.65 +R-free,REFMAC,4N39,1.748001,-0.55 +R-free,REFMAC,1J8B,1.748015,-2.73 +R-free,REFMAC,2W3X,1.748764,-0.39 +R-free,REFMAC,3WNV,1.750002,-0.64 +R-free,REFMAC,4RQM,1.750004,0.44 +R-free,REFMAC,1GQ8,1.750021,-0.47 +R-free,REFMAC,2F1F,1.75003,-0.54 +R-free,REFMAC,2X26,1.750044,1.74 +R-free,REFMAC,3DJD,1.750215,0.28 +R-free,REFMAC,1XX1,1.750353,0.05 +R-free,REFMAC,3VST,1.750499,-0.02 +R-free,REFMAC,4QN8,1.750647,0.55 +R-free,REFMAC,3IVB,1.751139,2.02 +R-free,REFMAC,4LZ2,1.760154,1.21 +R-free,REFMAC,4PV4,1.764006,-1.29 +R-free,REFMAC,5VIA,1.764029,-0.92 +R-free,REFMAC,4HUJ,1.766539,0.77 +R-free,REFMAC,6TCT,1.767038,0.69 +R-free,REFMAC,1O4V,1.77002,0.04 +R-free,REFMAC,3IUG,1.770029,-0.09 +R-free,REFMAC,2DX6,1.778863,1.53 +R-free,REFMAC,4XLG,1.780034,-1.26 +R-free,REFMAC,4O62,1.780107,0.94 +R-free,REFMAC,5XG9,1.782638,-0.37 +R-free,REFMAC,1T3I,1.789405,0.6 +R-free,REFMAC,2OO2,1.794654,-1.89 +R-free,REFMAC,1J53,1.794693,0.98 +R-free,REFMAC,2DRY,1.795981,-0.12 +R-free,REFMAC,1RHC,1.797877,0.78 +R-free,REFMAC,5WWW,1.79795,1.3 +R-free,REFMAC,2QH9,1.798456,-0.16 +R-free,REFMAC,3VPB,1.798493,-0.21 +R-free,REFMAC,4RK2,1.798967,0.55 +R-free,REFMAC,3EUS,1.799012,-0.38 +R-free,REFMAC,3RQ4,1.799024,0.31 +R-free,REFMAC,6GXS,1.799947,-0.35 +R-free,REFMAC,4F0F,1.799957,-0.57 +R-free,REFMAC,2YFA,1.799994,-0.21 +R-free,REFMAC,1J5W,1.800001,0.16 +R-free,REFMAC,2PAV,1.800001,-0.42 +R-free,REFMAC,2XVS,1.800005,0.18 +R-free,REFMAC,4ZSF,1.800006,1.11 +R-free,REFMAC,4QKO,1.800006,0.0 +R-free,REFMAC,2CCM,1.800007,-0.4 +R-free,REFMAC,3KGR,1.800008,-0.67 +R-free,REFMAC,3GLR,1.800012,1.09 +R-free,REFMAC,1TGS,1.800015,-1.27 +R-free,REFMAC,3U1D,1.800016,0.01 +R-free,REFMAC,3BCI,1.80002,0.93 +R-free,REFMAC,2VEF,1.80002,0.59 +R-free,REFMAC,1RJD,1.800033,-0.28 +R-free,REFMAC,2G9W,1.800051,0.96 +R-free,REFMAC,2P38,1.800052,1.13 +R-free,REFMAC,4DA2,1.800057,0.77 R-free,REFMAC,5HRJ,1.800059,-1.42 -R-free,REFMAC,3G6L,1.800069,0.21 -R-free,REFMAC,6CW5,1.800076,1.06 -R-free,REFMAC,3LS0,1.800145,-0.44 -R-free,REFMAC,5T1G,1.800145,-3.63 -R-free,REFMAC,1UVQ,1.801435,-0.72 -R-free,REFMAC,6UB7,1.801869,0.59 -R-free,REFMAC,2EO4,1.801961,0.57 -R-free,REFMAC,3M91,1.802052,-1.01 -R-free,REFMAC,2ZUL,1.802856,-0.25 -R-free,REFMAC,3SOL,1.804158,3.02 -R-free,REFMAC,2QOS,1.805731,-1.9 -R-free,REFMAC,5OF9,1.806897,0.3 -R-free,REFMAC,7D86,1.838036,1.18 -R-free,REFMAC,7FHR,1.839707,0.94 -R-free,REFMAC,4CH9,1.839999,-0.38 -R-free,REFMAC,3G85,1.843307,-0.76 -R-free,REFMAC,2PJS,1.847826,0.54 -R-free,REFMAC,5XMZ,1.848046,-0.47 -R-free,REFMAC,5XVW,1.848861,-0.66 +R-free,REFMAC,3G6L,1.800069,0.2 +R-free,REFMAC,6CW5,1.800076,0.68 +R-free,REFMAC,3LS0,1.800145,-0.54 +R-free,REFMAC,5T1G,1.800145,-3.87 +R-free,REFMAC,1UVQ,1.801435,-0.62 +R-free,REFMAC,6UB7,1.801869,0.95 +R-free,REFMAC,2EO4,1.801961,0.85 +R-free,REFMAC,3M91,1.802052,-1.12 +R-free,REFMAC,2ZUL,1.802856,-0.86 +R-free,REFMAC,3SOL,1.804158,1.81 +R-free,REFMAC,2QOS,1.805731,-2.2 +R-free,REFMAC,5OF9,1.806897,-0.03 +R-free,REFMAC,7D86,1.838036,1.4 +R-free,REFMAC,7FHR,1.839707,-0.02 +R-free,REFMAC,4CH9,1.839999,-0.54 +R-free,REFMAC,3G85,1.843307,-0.07 +R-free,REFMAC,2PJS,1.847826,0.66 +R-free,REFMAC,5XMZ,1.848046,-0.66 +R-free,REFMAC,5XVW,1.848861,-0.27 R-free,REFMAC,2F2E,1.84898,2.22 -R-free,REFMAC,3NJE,1.8497,1.17 -R-free,REFMAC,3ATQ,1.849899,0.64 -R-free,REFMAC,5G23,1.850003,0.52 +R-free,REFMAC,3NJE,1.8497,0.2 +R-free,REFMAC,3ATQ,1.849899,0.35 +R-free,REFMAC,5G23,1.850003,0.39 R-free,REFMAC,4PRA,1.850003,-6.79 -R-free,REFMAC,3H7O,1.850005,-0.2 -R-free,REFMAC,3VFP,1.850008,-4.2 -R-free,REFMAC,3L2H,1.850012,0.14 -R-free,REFMAC,2X1C,1.850018,0.54 -R-free,REFMAC,5ZOO,1.850035,0.37 -R-free,REFMAC,5TTA,1.850061,-0.38 -R-free,REFMAC,1BX0,1.850417,-0.46 -R-free,REFMAC,2QM7,1.854048,0.66 -R-free,REFMAC,4UYI,1.860002,-0.72 -R-free,REFMAC,1RJ1,1.870259,0.23 -R-free,REFMAC,5Z6V,1.874019,-1.18 -R-free,REFMAC,6PUP,1.879211,0.94 -R-free,REFMAC,2IVF,1.880068,0.72 -R-free,REFMAC,1DLM,1.883898,0.03 -R-free,REFMAC,1QB5,1.885664,0.57 -R-free,REFMAC,4OFF,1.888218,1.4 -R-free,REFMAC,6COK,1.888497,1.02 -R-free,REFMAC,5Q1D,1.890014,-1.83 -R-free,REFMAC,2VUN,1.894204,0.05 -R-free,REFMAC,5T0M,1.896471,1.77 -R-free,REFMAC,1GUI,1.897215,-0.19 -R-free,REFMAC,1YMQ,1.898398,0.1 -R-free,REFMAC,3OAP,1.898491,0.29 -R-free,REFMAC,1RKG,1.898545,0.43 -R-free,REFMAC,5G09,1.899067,0.33 -R-free,REFMAC,1K6D,1.899683,1.19 -R-free,REFMAC,1H8V,1.899692,0.06 -R-free,REFMAC,1U1I,1.899912,0.74 -R-free,REFMAC,4QTP,1.899915,1.25 -R-free,REFMAC,2JFN,1.899918,0.45 -R-free,REFMAC,1B9K,1.899949,1.08 -R-free,REFMAC,3UTN,1.899974,-0.01 -R-free,REFMAC,6EWJ,1.899985,0.15 -R-free,REFMAC,3B8I,1.900003,0.38 -R-free,REFMAC,1FKM,1.900003,-0.15 -R-free,REFMAC,2JH3,1.900003,0.85 -R-free,REFMAC,5XHW,1.900006,-0.26 -R-free,REFMAC,3VRJ,1.900007,0.52 -R-free,REFMAC,4AUP,1.900007,0.84 -R-free,REFMAC,2P0U,1.900009,0.17 -R-free,REFMAC,5O6B,1.90001,0.19 -R-free,REFMAC,4UDP,1.900018,0.37 -R-free,REFMAC,2QE9,1.900029,0.43 -R-free,REFMAC,3E99,1.900033,-0.11 -R-free,REFMAC,2BON,1.900037,0.8 -R-free,REFMAC,3QKL,1.900058,0.45 -R-free,REFMAC,2RCC,1.90006,0.31 -R-free,REFMAC,4QH8,1.900114,-0.52 -R-free,REFMAC,1P4X,1.900143,3.29 -R-free,REFMAC,5MXY,1.900308,-1.85 -R-free,REFMAC,1UJK,1.900332,-0.46 -R-free,REFMAC,3E7P,1.900468,-0.1 -R-free,REFMAC,4IDI,1.900478,-0.23 -R-free,REFMAC,5GKV,1.900732,0.1 -R-free,REFMAC,3TCO,1.900841,-0.24 -R-free,REFMAC,6D2V,1.900905,1.79 -R-free,REFMAC,5Y9I,1.901023,0.04 -R-free,REFMAC,1QZN,1.901173,0.88 -R-free,REFMAC,5X6S,1.901258,0.61 -R-free,REFMAC,3KOL,1.901453,3.73 -R-free,REFMAC,4OF8,1.902004,0.08 -R-free,REFMAC,1HN0,1.904553,0.64 -R-free,REFMAC,2GT1,1.905254,2.87 -R-free,REFMAC,4F27,1.916559,0.44 -R-free,REFMAC,3IHU,1.920022,1.35 -R-free,REFMAC,6IQJ,1.921816,-0.32 -R-free,REFMAC,3N9U,1.924023,-0.97 -R-free,REFMAC,5MLK,1.93858,0.91 -R-free,REFMAC,4AOM,1.93859,0.69 -R-free,REFMAC,6PNP,1.940062,0.36 -R-free,REFMAC,5BV6,1.941065,-3.48 -R-free,REFMAC,3U9L,1.941693,1.56 -R-free,REFMAC,1K7T,1.941838,-0.09 -R-free,REFMAC,5OMB,1.944037,1.66 -R-free,REFMAC,6GBS,1.945634,0.42 -R-free,REFMAC,4ICH,1.947004,-0.18 -R-free,REFMAC,6A0E,1.947093,0.98 -R-free,REFMAC,6LKG,1.947851,0.65 -R-free,REFMAC,3H6R,1.947933,1.59 -R-free,REFMAC,6PEU,1.948002,2.79 -R-free,REFMAC,3W8W,1.949993,1.26 -R-free,REFMAC,6GP7,1.950004,-2.66 -R-free,REFMAC,1SOT,1.950005,1.07 -R-free,REFMAC,3OEC,1.950032,0.16 -R-free,REFMAC,4AK1,1.950036,-2.82 -R-free,REFMAC,3WW1,1.950042,1.52 -R-free,REFMAC,1WW9,1.95006,1.13 -R-free,REFMAC,2IUC,1.95006,0.25 -R-free,REFMAC,4Q63,1.950143,-3.32 -R-free,REFMAC,3HTV,1.950279,2.34 -R-free,REFMAC,3MYU,1.950503,0.13 -R-free,REFMAC,1FIO,1.951112,1.16 -R-free,REFMAC,2WDZ,1.951136,-0.05 -R-free,REFMAC,4HIA,1.952271,1.77 -R-free,REFMAC,3GQU,1.957053,-0.33 -R-free,REFMAC,6FOK,1.970004,0.17 -R-free,REFMAC,3N5L,1.970034,1.47 -R-free,REFMAC,6J17,1.97503,2.21 -R-free,REFMAC,6VS7,1.9795,-0.78 -R-free,REFMAC,7AUI,1.980036,1.04 -R-free,REFMAC,3GXQ,1.98004,3.31 -R-free,REFMAC,2F9I,1.981854,0.59 -R-free,REFMAC,1DQ8,1.982997,0.63 -R-free,REFMAC,1APX,1.991004,0.66 -R-free,REFMAC,2XN4,1.992976,3.97 -R-free,REFMAC,5EGE,1.993747,0.23 -R-free,REFMAC,3KZP,1.996583,-2.06 -R-free,REFMAC,2AE0,1.996942,2.8 -R-free,REFMAC,6J72,1.998964,0.16 -R-free,REFMAC,1Z05,1.998994,3.34 -R-free,REFMAC,2OO3,1.999022,-0.76 -R-free,REFMAC,1ITK,1.999863,0.99 -R-free,REFMAC,3VSM,1.999962,-0.34 -R-free,REFMAC,1OE4,1.999997,0.36 -R-free,REFMAC,3CGG,1.999997,1.44 -R-free,REFMAC,4KH9,2.0,0.36 -R-free,REFMAC,4MAA,2.000001,0.22 -R-free,REFMAC,4ZV9,2.000003,-1.25 -R-free,REFMAC,6ZUW,2.000003,-0.48 -R-free,REFMAC,3QTA,2.000004,0.63 -R-free,REFMAC,4FYU,2.000007,0.48 +R-free,REFMAC,3H7O,1.850005,-0.35 +R-free,REFMAC,3VFP,1.850008,-4.47 +R-free,REFMAC,3L2H,1.850012,-0.28 +R-free,REFMAC,2X1C,1.850018,0.39 +R-free,REFMAC,5ZOO,1.850035,-0.29 +R-free,REFMAC,5TTA,1.850061,-0.18 +R-free,REFMAC,1BX0,1.850417,-0.27 +R-free,REFMAC,2QM7,1.854048,0.74 +R-free,REFMAC,4UYI,1.860002,-2.05 +R-free,REFMAC,1RJ1,1.870259,0.0 +R-free,REFMAC,5Z6V,1.874019,-0.98 +R-free,REFMAC,6PUP,1.879211,-0.26 +R-free,REFMAC,2IVF,1.880068,0.69 +R-free,REFMAC,1DLM,1.883898,-0.1 +R-free,REFMAC,1QB5,1.885664,0.19 +R-free,REFMAC,4OFF,1.888218,2.19 +R-free,REFMAC,6COK,1.888497,0.62 +R-free,REFMAC,5Q1D,1.890014,-2.28 +R-free,REFMAC,2VUN,1.894204,-0.01 +R-free,REFMAC,5T0M,1.896471,1.62 +R-free,REFMAC,1GUI,1.897215,0.0 +R-free,REFMAC,1YMQ,1.898398,0.41 +R-free,REFMAC,3OAP,1.898491,-0.05 +R-free,REFMAC,1RKG,1.898545,0.5 +R-free,REFMAC,5G09,1.899067,0.17 +R-free,REFMAC,1K6D,1.899683,1.41 +R-free,REFMAC,1H8V,1.899692,0.13 +R-free,REFMAC,1U1I,1.899912,1.0 +R-free,REFMAC,4QTP,1.899915,0.62 +R-free,REFMAC,2JFN,1.899918,0.0 +R-free,REFMAC,1B9K,1.899949,0.28 +R-free,REFMAC,3UTN,1.899974,-0.29 +R-free,REFMAC,6EWJ,1.899985,0.31 +R-free,REFMAC,3B8I,1.900003,-0.01 +R-free,REFMAC,1FKM,1.900003,0.22 +R-free,REFMAC,2JH3,1.900003,0.84 +R-free,REFMAC,5XHW,1.900006,-0.56 +R-free,REFMAC,3VRJ,1.900007,0.57 +R-free,REFMAC,4AUP,1.900007,0.92 +R-free,REFMAC,2P0U,1.900009,0.07 +R-free,REFMAC,5O6B,1.90001,0.09 +R-free,REFMAC,4UDP,1.900018,0.42 +R-free,REFMAC,2QE9,1.900029,0.94 +R-free,REFMAC,3E99,1.900033,0.52 +R-free,REFMAC,2BON,1.900037,0.89 +R-free,REFMAC,3QKL,1.900058,-0.22 +R-free,REFMAC,2RCC,1.90006,-0.04 +R-free,REFMAC,4QH8,1.900114,-0.45 +R-free,REFMAC,1P4X,1.900143,2.45 +R-free,REFMAC,5MXY,1.900308,-0.78 +R-free,REFMAC,1UJK,1.900332,-0.55 +R-free,REFMAC,3E7P,1.900468,-1.09 +R-free,REFMAC,4IDI,1.900478,-0.32 +R-free,REFMAC,5GKV,1.900732,0.09 +R-free,REFMAC,3TCO,1.900841,-0.42 +R-free,REFMAC,6D2V,1.900905,1.28 +R-free,REFMAC,5Y9I,1.901023,-0.19 +R-free,REFMAC,1QZN,1.901173,-0.27 +R-free,REFMAC,5X6S,1.901258,0.27 +R-free,REFMAC,3KOL,1.901453,2.53 +R-free,REFMAC,4OF8,1.902004,-0.11 +R-free,REFMAC,1HN0,1.904553,0.85 +R-free,REFMAC,2GT1,1.905254,2.46 +R-free,REFMAC,4F27,1.916559,-1.18 +R-free,REFMAC,3IHU,1.920022,0.9 +R-free,REFMAC,6IQJ,1.921816,-0.85 +R-free,REFMAC,3N9U,1.924023,-0.84 +R-free,REFMAC,5MLK,1.93858,0.43 +R-free,REFMAC,4AOM,1.93859,-0.63 +R-free,REFMAC,6PNP,1.940062,-0.02 +R-free,REFMAC,5BV6,1.941065,-4.41 +R-free,REFMAC,3U9L,1.941693,1.14 +R-free,REFMAC,1K7T,1.941838,0.94 +R-free,REFMAC,5OMB,1.944037,1.22 +R-free,REFMAC,6GBS,1.945634,0.02 +R-free,REFMAC,4ICH,1.947004,0.16 +R-free,REFMAC,6A0E,1.947093,0.53 +R-free,REFMAC,6LKG,1.947851,0.57 +R-free,REFMAC,3H6R,1.947933,0.77 +R-free,REFMAC,6PEU,1.948002,1.73 +R-free,REFMAC,3W8W,1.949993,0.58 +R-free,REFMAC,6GP7,1.950004,-3.55 +R-free,REFMAC,1SOT,1.950005,0.44 +R-free,REFMAC,3OEC,1.950032,0.23 +R-free,REFMAC,4AK1,1.950036,-2.95 +R-free,REFMAC,3WW1,1.950042,1.15 +R-free,REFMAC,1WW9,1.95006,0.33 +R-free,REFMAC,2IUC,1.95006,0.01 +R-free,REFMAC,4Q63,1.950143,-3.15 +R-free,REFMAC,3HTV,1.950279,2.4 +R-free,REFMAC,3MYU,1.950503,0.22 +R-free,REFMAC,1FIO,1.951112,0.84 +R-free,REFMAC,2WDZ,1.951136,-0.2 +R-free,REFMAC,4HIA,1.952271,1.28 +R-free,REFMAC,3GQU,1.957053,-1.08 +R-free,REFMAC,6FOK,1.970004,-0.08 +R-free,REFMAC,3N5L,1.970034,1.07 +R-free,REFMAC,6J17,1.97503,2.29 +R-free,REFMAC,6VS7,1.9795,-0.8 +R-free,REFMAC,7AUI,1.980036,0.47 +R-free,REFMAC,3GXQ,1.98004,1.95 +R-free,REFMAC,2F9I,1.981854,0.34 +R-free,REFMAC,1DQ8,1.982997,0.47 +R-free,REFMAC,1APX,1.991004,0.05 +R-free,REFMAC,2XN4,1.992976,3.8 +R-free,REFMAC,5EGE,1.993747,0.18 +R-free,REFMAC,3KZP,1.996583,-1.89 +R-free,REFMAC,2AE0,1.996942,1.82 +R-free,REFMAC,6J72,1.998964,0.03 +R-free,REFMAC,1Z05,1.998994,3.22 +R-free,REFMAC,2OO3,1.999022,-0.31 +R-free,REFMAC,1ITK,1.999863,0.48 +R-free,REFMAC,3VSM,1.999962,-0.5 +R-free,REFMAC,1OE4,1.999997,0.25 +R-free,REFMAC,3CGG,1.999997,1.21 +R-free,REFMAC,4KH9,2.0,0.44 +R-free,REFMAC,4MAA,2.000001,0.62 +R-free,REFMAC,4ZV9,2.000003,-1.51 +R-free,REFMAC,6ZUW,2.000003,-0.5 +R-free,REFMAC,3QTA,2.000004,-0.17 +R-free,REFMAC,4FYU,2.000007,0.18 R-free,REFMAC,5WB4,2.000012,0.35 -R-free,REFMAC,6CGO,2.000017,2.06 -R-free,REFMAC,7CWW,2.00003,0.27 -R-free,REFMAC,4FE9,2.00003,0.49 -R-free,REFMAC,3ZIE,2.000031,0.15 -R-free,REFMAC,2DOB,2.000038,5.22 -R-free,REFMAC,2CKL,2.000038,2.2 -R-free,REFMAC,3GM5,2.000038,1.34 -R-free,REFMAC,3ML3,2.00005,-0.95 -R-free,REFMAC,2YEU,2.000063,1.38 -R-free,REFMAC,3RAZ,2.00007,0.54 -R-free,REFMAC,3FKK,2.000075,0.51 -R-free,REFMAC,1ZEJ,2.000079,7.64 -R-free,REFMAC,5MLZ,2.000085,-1.62 -R-free,REFMAC,1BM7,2.000117,-0.07 -R-free,REFMAC,1TE5,2.000175,1.59 -R-free,REFMAC,2GA1,2.000214,3.7 -R-free,REFMAC,3CU3,2.000309,4.87 -R-free,REFMAC,1CSM,2.001227,0.26 -R-free,REFMAC,2P8J,2.00142,0.79 -R-free,REFMAC,2CZV,2.001442,0.47 -R-free,REFMAC,6V7M,2.001712,-0.74 -R-free,REFMAC,1RFX,2.002449,0.99 -R-free,REFMAC,5J4A,2.004131,0.59 -R-free,REFMAC,5Z8L,2.005004,2.67 -R-free,REFMAC,3BJ6,2.00586,0.72 -R-free,REFMAC,1XVS,2.009778,1.55 -R-free,REFMAC,5C8H,2.011852,-1.06 -R-free,REFMAC,1J3P,2.020038,-0.09 -R-free,REFMAC,1A0F,2.024354,0.49 -R-free,REFMAC,4UDA,2.030116,-1.53 -R-free,REFMAC,1IDQ,2.03438,0.5 -R-free,REFMAC,2JAC,2.035985,-0.18 -R-free,REFMAC,3DXI,2.041435,1.09 -R-free,REFMAC,7C7E,2.046512,-0.92 -R-free,REFMAC,3CB5,2.048835,-0.14 -R-free,REFMAC,5TV7,2.050017,1.69 -R-free,REFMAC,4MG5,2.05003,0.15 -R-free,REFMAC,4BVE,2.050067,2.0 -R-free,REFMAC,3LLI,2.050071,-1.76 -R-free,REFMAC,1DAW,2.050077,0.46 -R-free,REFMAC,4C6R,2.050088,-0.97 -R-free,REFMAC,3VUQ,2.05028,0.63 -R-free,REFMAC,3GR5,2.050552,0.23 -R-free,REFMAC,2QL3,2.052287,-0.2 -R-free,REFMAC,3BNK,2.054219,0.42 -R-free,REFMAC,3OOQ,2.059855,0.2 -R-free,REFMAC,1C3F,2.068051,0.39 -R-free,REFMAC,3VD8,2.068452,3.21 -R-free,REFMAC,2Z1D,2.070496,0.42 -R-free,REFMAC,6TWJ,2.072443,0.59 -R-free,REFMAC,3AMH,2.082708,0.4 -R-free,REFMAC,3VHL,2.084851,2.4 -R-free,REFMAC,6EYS,2.090855,-0.16 -R-free,REFMAC,2XDO,2.091002,-0.77 -R-free,REFMAC,1DQ3,2.091197,0.73 -R-free,REFMAC,1VR4,2.094001,1.14 -R-free,REFMAC,3G3O,2.097846,1.66 -R-free,REFMAC,5V8W,2.097882,0.11 -R-free,REFMAC,4N5X,2.098813,1.95 -R-free,REFMAC,3C7J,2.099008,-2.96 -R-free,REFMAC,3WTQ,2.099768,-0.28 -R-free,REFMAC,2B2N,2.099889,1.74 -R-free,REFMAC,1VK0,2.099998,-0.14 -R-free,REFMAC,4MG6,2.100001,-1.36 -R-free,REFMAC,3DEE,2.100003,0.43 -R-free,REFMAC,1VCE,2.100006,0.76 -R-free,REFMAC,3KKD,2.100022,1.53 -R-free,REFMAC,4C1S,2.100033,0.42 -R-free,REFMAC,5JI5,2.100034,0.57 -R-free,REFMAC,2WP1,2.100049,1.34 -R-free,REFMAC,4BU1,2.100054,3.15 -R-free,REFMAC,2R5F,2.100055,2.45 -R-free,REFMAC,2QSV,2.100075,0.39 -R-free,REFMAC,3E8S,2.100117,0.62 -R-free,REFMAC,3ZH9,2.100129,1.81 -R-free,REFMAC,3QVJ,2.100161,0.88 -R-free,REFMAC,6DDT,2.100335,-0.65 -R-free,REFMAC,4NPJ,2.100528,0.98 -R-free,REFMAC,3DIW,2.100704,7.13 -R-free,REFMAC,1GYJ,2.101841,-0.19 -R-free,REFMAC,3JST,2.10196,0.21 -R-free,REFMAC,3L6F,2.102096,2.31 -R-free,REFMAC,2NN4,2.102617,-0.29 -R-free,REFMAC,5E15,2.102812,0.03 -R-free,REFMAC,1JAD,2.103641,2.75 -R-free,REFMAC,1TVL,2.10377,1.58 -R-free,REFMAC,5TDY,2.104842,2.84 -R-free,REFMAC,6U2D,2.109546,1.6 -R-free,REFMAC,4D51,2.110018,1.31 -R-free,REFMAC,4TWL,2.111227,-0.07 -R-free,REFMAC,3X0X,2.114062,0.84 -R-free,REFMAC,1A46,2.128069,1.6 -R-free,REFMAC,2PQN,2.147261,-0.41 -R-free,REFMAC,3TVA,2.148162,0.19 -R-free,REFMAC,1I3A,2.14945,0.32 -R-free,REFMAC,1OSC,2.150035,0.28 -R-free,REFMAC,1ANU,2.15023,3.87 -R-free,REFMAC,6EC7,2.151002,3.23 -R-free,REFMAC,2AHR,2.152,1.53 -R-free,REFMAC,6DF3,2.153811,1.18 -R-free,REFMAC,4CGB,2.154159,0.81 -R-free,REFMAC,5GZI,2.170005,1.29 -R-free,REFMAC,2QYA,2.170056,0.9 -R-free,REFMAC,2QCO,2.173924,-0.52 -R-free,REFMAC,2C8X,2.174127,1.71 -R-free,REFMAC,4WAL,2.178206,-0.21 -R-free,REFMAC,6RR0,2.180004,-3.24 -R-free,REFMAC,7F9K,2.180016,-0.44 -R-free,REFMAC,3I38,2.193238,1.62 -R-free,REFMAC,3CMQ,2.195898,0.84 -R-free,REFMAC,4WWM,2.196848,0.62 -R-free,REFMAC,6ZH1,2.19902,2.46 -R-free,REFMAC,1WV8,2.199249,-3.05 -R-free,REFMAC,5N8R,2.199505,3.27 -R-free,REFMAC,1WTY,2.199907,0.38 -R-free,REFMAC,6EUS,2.200002,-0.05 -R-free,REFMAC,3KKE,2.200003,0.53 -R-free,REFMAC,4X3E,2.200005,1.47 -R-free,REFMAC,2NTX,2.200005,2.22 -R-free,REFMAC,6D97,2.200009,1.2 -R-free,REFMAC,1EJH,2.20001,-0.11 -R-free,REFMAC,1VB3,2.200018,0.8 -R-free,REFMAC,1YK3,2.20002,0.42 -R-free,REFMAC,1VLM,2.200026,0.2 -R-free,REFMAC,4G3H,2.200029,0.96 -R-free,REFMAC,3W3W,2.200033,-0.51 -R-free,REFMAC,2IJE,2.200036,1.22 -R-free,REFMAC,4JGX,2.200037,1.72 -R-free,REFMAC,3NO8,2.200039,0.55 -R-free,REFMAC,2A25,2.200046,0.71 -R-free,REFMAC,5Q1H,2.200047,0.21 -R-free,REFMAC,2F8L,2.200051,0.28 -R-free,REFMAC,3N74,2.200057,0.35 -R-free,REFMAC,3T9O,2.200096,2.88 -R-free,REFMAC,1FG3,2.200241,0.82 -R-free,REFMAC,3QC1,2.200494,3.91 -R-free,REFMAC,3DJN,2.20057,-1.15 -R-free,REFMAC,1N6J,2.201062,-0.52 -R-free,REFMAC,3JWH,2.202012,1.22 -R-free,REFMAC,3UVO,2.202578,3.25 -R-free,REFMAC,6J7Y,2.202589,0.3 -R-free,REFMAC,1ETE,2.203287,1.74 -R-free,REFMAC,3V70,2.206465,0.53 -R-free,REFMAC,4UCI,2.210001,1.44 -R-free,REFMAC,1Y8Q,2.217328,0.88 -R-free,REFMAC,1EJ1,2.21973,1.76 -R-free,REFMAC,4EOY,2.222293,2.41 -R-free,REFMAC,2EXU,2.225396,-0.56 -R-free,REFMAC,2FFF,2.225953,1.15 -R-free,REFMAC,6FX6,2.228005,-0.48 +R-free,REFMAC,6CGO,2.000017,1.69 +R-free,REFMAC,7CWW,2.00003,0.4 +R-free,REFMAC,4FE9,2.00003,0.69 +R-free,REFMAC,3ZIE,2.000031,0.17 +R-free,REFMAC,2DOB,2.000038,2.65 +R-free,REFMAC,2CKL,2.000038,1.04 +R-free,REFMAC,3GM5,2.000038,0.4 +R-free,REFMAC,3ML3,2.00005,-0.97 +R-free,REFMAC,2YEU,2.000063,1.33 +R-free,REFMAC,3RAZ,2.00007,-0.85 +R-free,REFMAC,3FKK,2.000075,0.22 +R-free,REFMAC,1ZEJ,2.000079,0.45 +R-free,REFMAC,5MLZ,2.000085,-1.38 +R-free,REFMAC,1BM7,2.000117,0.49 +R-free,REFMAC,1TE5,2.000175,1.45 +R-free,REFMAC,2GA1,2.000214,3.53 +R-free,REFMAC,3CU3,2.000309,3.77 +R-free,REFMAC,1CSM,2.001227,0.04 +R-free,REFMAC,2P8J,2.00142,0.46 +R-free,REFMAC,2CZV,2.001442,0.12 +R-free,REFMAC,6V7M,2.001712,0.69 +R-free,REFMAC,1RFX,2.002449,0.75 +R-free,REFMAC,5J4A,2.004131,-0.55 +R-free,REFMAC,5Z8L,2.005004,2.53 +R-free,REFMAC,3BJ6,2.00586,-1.57 +R-free,REFMAC,1XVS,2.009778,1.52 +R-free,REFMAC,5C8H,2.011852,-1.05 +R-free,REFMAC,1J3P,2.020038,-0.13 +R-free,REFMAC,1A0F,2.024354,0.16 +R-free,REFMAC,4UDA,2.030116,-1.68 +R-free,REFMAC,1IDQ,2.03438,0.53 +R-free,REFMAC,2JAC,2.035985,-0.48 +R-free,REFMAC,3DXI,2.041435,1.15 +R-free,REFMAC,7C7E,2.046512,-0.65 +R-free,REFMAC,3CB5,2.048835,0.01 +R-free,REFMAC,5TV7,2.050017,1.39 +R-free,REFMAC,4MG5,2.05003,-0.34 +R-free,REFMAC,4BVE,2.050067,1.28 +R-free,REFMAC,3LLI,2.050071,-1.3 +R-free,REFMAC,1DAW,2.050077,0.11 +R-free,REFMAC,4C6R,2.050088,-1.45 +R-free,REFMAC,3VUQ,2.05028,0.27 +R-free,REFMAC,3GR5,2.050552,-0.18 +R-free,REFMAC,2QL3,2.052287,-0.32 +R-free,REFMAC,3BNK,2.054219,0.13 +R-free,REFMAC,3OOQ,2.059855,0.36 +R-free,REFMAC,1C3F,2.068051,0.23 +R-free,REFMAC,3VD8,2.068452,2.84 +R-free,REFMAC,2Z1D,2.070496,0.16 +R-free,REFMAC,6TWJ,2.072443,0.46 +R-free,REFMAC,3AMH,2.082708,0.09 +R-free,REFMAC,3VHL,2.084851,1.91 +R-free,REFMAC,6EYS,2.090855,-0.13 +R-free,REFMAC,2XDO,2.091002,-0.91 +R-free,REFMAC,1DQ3,2.091197,0.23 +R-free,REFMAC,1VR4,2.094001,1.24 +R-free,REFMAC,3G3O,2.097846,3.02 +R-free,REFMAC,5V8W,2.097882,0.13 +R-free,REFMAC,4N5X,2.098813,1.96 +R-free,REFMAC,3C7J,2.099008,-2.27 +R-free,REFMAC,3WTQ,2.099768,-1.05 +R-free,REFMAC,2B2N,2.099889,0.62 +R-free,REFMAC,1VK0,2.099998,-0.44 +R-free,REFMAC,4MG6,2.100001,-1.73 +R-free,REFMAC,3DEE,2.100003,0.67 +R-free,REFMAC,1VCE,2.100006,1.25 +R-free,REFMAC,3KKD,2.100022,1.33 +R-free,REFMAC,4C1S,2.100033,0.26 +R-free,REFMAC,5JI5,2.100034,0.21 +R-free,REFMAC,2WP1,2.100049,2.13 +R-free,REFMAC,4BU1,2.100054,3.13 +R-free,REFMAC,2R5F,2.100055,-0.56 +R-free,REFMAC,2QSV,2.100075,0.02 +R-free,REFMAC,3E8S,2.100117,0.49 +R-free,REFMAC,3ZH9,2.100129,0.36 +R-free,REFMAC,3QVJ,2.100161,0.58 +R-free,REFMAC,6DDT,2.100335,-0.43 +R-free,REFMAC,4NPJ,2.100528,0.69 +R-free,REFMAC,3DIW,2.100704,4.86 +R-free,REFMAC,1GYJ,2.101841,-1.7 +R-free,REFMAC,3JST,2.10196,0.34 +R-free,REFMAC,3L6F,2.102096,1.98 +R-free,REFMAC,2NN4,2.102617,-0.46 +R-free,REFMAC,5E15,2.102812,-0.24 +R-free,REFMAC,1JAD,2.103641,2.36 +R-free,REFMAC,1TVL,2.10377,-0.07 +R-free,REFMAC,5TDY,2.104842,2.15 +R-free,REFMAC,6U2D,2.109546,-0.05 +R-free,REFMAC,4D51,2.110018,0.9 +R-free,REFMAC,4TWL,2.111227,0.01 +R-free,REFMAC,3X0X,2.114062,0.78 +R-free,REFMAC,1A46,2.128069,-0.93 +R-free,REFMAC,2PQN,2.147261,-0.03 +R-free,REFMAC,3TVA,2.148162,-0.01 +R-free,REFMAC,1I3A,2.14945,-0.2 +R-free,REFMAC,1OSC,2.150035,0.4 +R-free,REFMAC,1ANU,2.15023,1.14 +R-free,REFMAC,6EC7,2.151002,2.92 +R-free,REFMAC,2AHR,2.152,0.79 +R-free,REFMAC,6DF3,2.153811,0.63 +R-free,REFMAC,4CGB,2.154159,2.14 +R-free,REFMAC,5GZI,2.170005,0.75 +R-free,REFMAC,2QYA,2.170056,-0.44 +R-free,REFMAC,2QCO,2.173924,-1.13 +R-free,REFMAC,2C8X,2.174127,0.4 +R-free,REFMAC,4WAL,2.178206,0.29 +R-free,REFMAC,6RR0,2.180004,-3.42 +R-free,REFMAC,7F9K,2.180016,0.12 +R-free,REFMAC,3I38,2.193238,1.56 +R-free,REFMAC,3CMQ,2.195898,0.65 +R-free,REFMAC,4WWM,2.196848,-0.28 +R-free,REFMAC,6ZH1,2.19902,1.94 +R-free,REFMAC,1WV8,2.199249,-4.35 +R-free,REFMAC,1VRQ,2.199458,0.45 +R-free,REFMAC,5N8R,2.199505,2.04 +R-free,REFMAC,1WTY,2.199907,0.46 +R-free,REFMAC,6EUS,2.200002,-0.07 +R-free,REFMAC,3KKE,2.200003,0.17 +R-free,REFMAC,4X3E,2.200005,0.52 +R-free,REFMAC,2NTX,2.200005,1.52 +R-free,REFMAC,6D97,2.200009,0.96 +R-free,REFMAC,1EJH,2.20001,-0.17 +R-free,REFMAC,1VB3,2.200018,0.09 +R-free,REFMAC,1YK3,2.20002,0.31 +R-free,REFMAC,1VLM,2.200026,-0.17 +R-free,REFMAC,4G3H,2.200029,0.75 +R-free,REFMAC,3W3W,2.200033,-1.18 +R-free,REFMAC,2IJE,2.200036,0.7 +R-free,REFMAC,4JGX,2.200037,0.98 +R-free,REFMAC,3NO8,2.200039,0.84 +R-free,REFMAC,2A25,2.200046,1.23 +R-free,REFMAC,5Q1H,2.200047,0.08 +R-free,REFMAC,2F8L,2.200051,0.11 +R-free,REFMAC,3N74,2.200057,0.39 +R-free,REFMAC,3T9O,2.200096,2.56 +R-free,REFMAC,1FG3,2.200241,1.39 +R-free,REFMAC,3QC1,2.200494,3.67 +R-free,REFMAC,3DJN,2.20057,-0.23 +R-free,REFMAC,1N6J,2.201062,0.82 +R-free,REFMAC,3JWH,2.202012,1.26 +R-free,REFMAC,3UVO,2.202578,2.77 +R-free,REFMAC,6J7Y,2.202589,-0.11 +R-free,REFMAC,1ETE,2.203287,1.8 +R-free,REFMAC,3V70,2.206465,0.34 +R-free,REFMAC,4UCI,2.210001,0.75 +R-free,REFMAC,1Y8Q,2.217328,0.6 +R-free,REFMAC,1EJ1,2.21973,2.26 +R-free,REFMAC,4EOY,2.222293,2.34 +R-free,REFMAC,2EXU,2.225396,-0.57 +R-free,REFMAC,2FFF,2.225953,0.54 +R-free,REFMAC,6FX6,2.228005,0.21 R-free,REFMAC,2Q1Z,2.239024,3.51 -R-free,REFMAC,5DRM,2.240542,-0.19 -R-free,REFMAC,4Q13,2.241193,3.27 -R-free,REFMAC,5DBE,2.246022,1.61 -R-free,REFMAC,2XPL,2.248756,1.28 -R-free,REFMAC,2P62,2.249991,0.09 -R-free,REFMAC,3HST,2.250001,-0.45 -R-free,REFMAC,4RHO,2.250007,1.55 -R-free,REFMAC,2C90,2.250094,1.63 -R-free,REFMAC,1IKN,2.250901,-0.5 -R-free,REFMAC,5VLB,2.254547,1.72 -R-free,REFMAC,3HBC,2.269217,1.76 -R-free,REFMAC,1JN9,2.270042,4.32 -R-free,REFMAC,6OHI,2.272001,6.24 -R-free,REFMAC,1A7V,2.272762,1.02 -R-free,REFMAC,1OC0,2.280005,1.09 -R-free,REFMAC,4EWI,2.280053,0.39 -R-free,REFMAC,5A0T,2.282618,0.35 -R-free,REFMAC,1WU2,2.283683,0.77 -R-free,REFMAC,2I7H,2.288015,1.29 -R-free,REFMAC,4QXA,2.292019,1.42 -R-free,REFMAC,6VD8,2.295029,-4.39 -R-free,REFMAC,3H1T,2.29676,1.19 -R-free,REFMAC,1YEM,2.297646,0.72 -R-free,REFMAC,7JI4,2.298366,-0.02 -R-free,REFMAC,5TJA,2.299038,0.95 -R-free,REFMAC,2B7O,2.299122,-0.23 -R-free,REFMAC,1Q15,2.299922,1.24 -R-free,REFMAC,4PFS,2.299984,0.45 -R-free,REFMAC,6RFT,2.299988,0.75 -R-free,REFMAC,4R10,2.299991,-1.07 -R-free,REFMAC,6IR8,2.30001,2.42 -R-free,REFMAC,1N0L,2.300016,1.03 -R-free,REFMAC,1OBR,2.300017,1.5 -R-free,REFMAC,5UV4,2.300025,1.57 -R-free,REFMAC,1PG3,2.300028,0.32 -R-free,REFMAC,1AJ6,2.300033,-1.42 -R-free,REFMAC,5H5Y,2.300037,1.86 -R-free,REFMAC,4PQZ,2.300042,0.47 -R-free,REFMAC,1BIA,2.300049,0.46 -R-free,REFMAC,2Y9W,2.300059,0.18 -R-free,REFMAC,2D0T,2.300066,1.07 -R-free,REFMAC,6JC4,2.300078,0.79 -R-free,REFMAC,1AK5,2.300098,-0.15 -R-free,REFMAC,5XUK,2.3001,-8.54 -R-free,REFMAC,2GD9,2.300228,-0.73 -R-free,REFMAC,2VZB,2.300266,0.18 -R-free,REFMAC,6JZA,2.300281,2.5 -R-free,REFMAC,2AQ4,2.300425,-0.29 -R-free,REFMAC,2Z7E,2.300671,3.24 -R-free,REFMAC,3PPU,2.301516,0.26 -R-free,REFMAC,1RZN,2.301586,0.38 -R-free,REFMAC,3HTK,2.30573,-1.84 -R-free,REFMAC,2GA9,2.306743,-0.03 -R-free,REFMAC,3UNG,2.30964,2.84 -R-free,REFMAC,2P8Q,2.313724,3.34 -R-free,REFMAC,3CQO,2.320756,0.54 -R-free,REFMAC,5DAY,2.329002,3.66 -R-free,REFMAC,2QKL,2.330042,-1.23 -R-free,REFMAC,3T0Q,2.341774,1.21 -R-free,REFMAC,6L8E,2.346019,1.61 -R-free,REFMAC,5C5V,2.347882,0.09 -R-free,REFMAC,5I47,2.34961,0.6 -R-free,REFMAC,3DLA,2.350032,1.24 -R-free,REFMAC,3EC1,2.35263,1.96 -R-free,REFMAC,3RST,2.366721,0.18 -R-free,REFMAC,5TLD,2.373732,-1.03 -R-free,REFMAC,1QJV,2.377253,0.92 -R-free,REFMAC,2P1L,2.391001,1.77 -R-free,REFMAC,6JJW,2.393315,-1.78 -R-free,REFMAC,2B5E,2.398087,3.92 -R-free,REFMAC,2Z1Z,2.398485,0.88 -R-free,REFMAC,5UQP,2.398661,2.14 -R-free,REFMAC,1E79,2.399897,2.66 -R-free,REFMAC,1SO2,2.399966,0.82 -R-free,REFMAC,4EX5,2.39998,1.04 -R-free,REFMAC,6CQL,2.400001,-0.86 -R-free,REFMAC,4ALY,2.400006,0.83 -R-free,REFMAC,4FC4,2.400013,0.66 -R-free,REFMAC,3IC8,2.400036,1.75 -R-free,REFMAC,7KQ0,2.400066,-0.45 -R-free,REFMAC,1OY5,2.400091,0.2 -R-free,REFMAC,6F1S,2.400097,-1.47 -R-free,REFMAC,2AP2,2.400123,0.4 -R-free,REFMAC,3R6B,2.400189,-0.45 -R-free,REFMAC,3E8V,2.40043,-7.37 -R-free,REFMAC,2F9Z,2.401122,0.46 -R-free,REFMAC,5UZU,2.402722,0.36 -R-free,REFMAC,4GMV,2.402827,1.21 -R-free,REFMAC,7JN9,2.403713,-4.38 -R-free,REFMAC,5GOX,2.405085,-0.49 -R-free,REFMAC,6WT6,2.405941,0.35 -R-free,REFMAC,3KXR,2.41383,-2.54 -R-free,REFMAC,3MB2,2.414079,1.42 -R-free,REFMAC,5IYX,2.426943,2.82 -R-free,REFMAC,3E98,2.430022,2.7 -R-free,REFMAC,3CAX,2.432614,-1.0 -R-free,REFMAC,3OFJ,2.434069,-1.32 -R-free,REFMAC,1JAC,2.438061,1.59 -R-free,REFMAC,4PSI,2.450007,2.94 -R-free,REFMAC,4FIX,2.450655,-0.66 -R-free,REFMAC,6VHI,2.45894,-2.0 -R-free,REFMAC,6K6R,2.470881,-0.3 -R-free,REFMAC,6S2P,2.475763,-1.01 -R-free,REFMAC,1R3U,2.483102,-0.43 -R-free,REFMAC,2NLY,2.485034,0.62 -R-free,REFMAC,1X1Q,2.489373,7.66 -R-free,REFMAC,3TU7,2.494743,6.24 -R-free,REFMAC,3SF5,2.495086,0.73 -R-free,REFMAC,3P86,2.495321,1.69 -R-free,REFMAC,1VDD,2.495882,1.9 -R-free,REFMAC,3KFW,2.496041,0.44 -R-free,REFMAC,5AA5,2.496605,1.63 -R-free,REFMAC,1UEF,2.497232,1.29 -R-free,REFMAC,2CB4,2.499953,0.57 -R-free,REFMAC,4NWZ,2.500007,-1.08 -R-free,REFMAC,2YGK,2.500012,-0.7 -R-free,REFMAC,3H6E,2.500013,1.51 -R-free,REFMAC,3VYN,2.500014,1.82 -R-free,REFMAC,5LTD,2.500026,2.48 -R-free,REFMAC,5LU2,2.500029,1.62 -R-free,REFMAC,5OU8,2.500032,-0.83 -R-free,REFMAC,2IVM,2.500035,-9.13 -R-free,REFMAC,7K3J,2.500048,-0.18 -R-free,REFMAC,5XRW,2.500056,5.67 -R-free,REFMAC,6PJQ,2.500062,2.45 -R-free,REFMAC,1FSI,2.500125,1.84 -R-free,REFMAC,5TM9,2.500129,1.08 -R-free,REFMAC,4ME9,2.500178,3.67 -R-free,REFMAC,3VEP,2.500252,-0.35 -R-free,REFMAC,3LOC,2.500386,3.06 -R-free,REFMAC,1HNO,2.500386,-0.41 -R-free,REFMAC,1Y7O,2.500453,-0.4 -R-free,REFMAC,1F97,2.500748,4.91 -R-free,REFMAC,1PJR,2.500937,2.55 -R-free,REFMAC,3MML,2.501158,1.9 -R-free,REFMAC,4L7Z,2.50161,1.6 -R-free,REFMAC,1OMW,2.501853,0.74 -R-free,REFMAC,3TSZ,2.502024,3.18 -R-free,REFMAC,2NVN,2.502891,3.59 -R-free,REFMAC,6HFG,2.503104,2.42 -R-free,REFMAC,1O5T,2.503524,2.73 -R-free,REFMAC,3N39,2.504823,0.61 -R-free,REFMAC,5WRR,2.50596,2.91 -R-free,REFMAC,4O92,2.508673,1.23 -R-free,REFMAC,5GHR,2.509007,1.55 -R-free,REFMAC,2ZIU,2.511469,-0.02 -R-free,REFMAC,6RPT,2.517931,1.31 -R-free,REFMAC,4B18,2.519944,-2.76 -R-free,REFMAC,5D5H,2.520025,0.84 -R-free,REFMAC,6R6T,2.534542,0.95 -R-free,REFMAC,2B3X,2.540323,3.7 -R-free,REFMAC,5J9K,2.550018,-0.02 -R-free,REFMAC,6L9F,2.554628,3.11 -R-free,REFMAC,5IAW,2.580052,-1.18 -R-free,REFMAC,1TML,2.582427,2.84 -R-free,REFMAC,2AG0,2.583379,0.54 -R-free,REFMAC,1UTB,2.58779,0.71 -R-free,REFMAC,1ZJ8,2.589994,-3.39 -R-free,REFMAC,2E1M,2.593267,1.27 -R-free,REFMAC,3FVE,2.593823,0.55 -R-free,REFMAC,5U6K,2.59451,-3.79 -R-free,REFMAC,6M20,2.595396,1.3 -R-free,REFMAC,5SVE,2.596018,4.13 -R-free,REFMAC,3MKR,2.597412,0.86 -R-free,REFMAC,3A58,2.597802,0.85 -R-free,REFMAC,3HHC,2.598829,-0.99 -R-free,REFMAC,4H9D,2.59889,2.63 -R-free,REFMAC,4HJW,2.599973,1.49 -R-free,REFMAC,1GQ9,2.600001,9.23 -R-free,REFMAC,2XPI,2.600004,0.53 -R-free,REFMAC,5ETA,2.600006,1.84 -R-free,REFMAC,6B8Q,2.600014,0.25 -R-free,REFMAC,5CVR,2.600036,-2.49 -R-free,REFMAC,4BX9,2.600043,2.06 -R-free,REFMAC,4CSO,2.600044,0.46 -R-free,REFMAC,1LNZ,2.600085,1.97 -R-free,REFMAC,5EBB,2.600093,3.4 -R-free,REFMAC,5VQG,2.600104,2.72 -R-free,REFMAC,1BYW,2.600198,3.32 -R-free,REFMAC,2ACJ,2.600296,-2.39 -R-free,REFMAC,2FH9,2.601253,1.1 -R-free,REFMAC,1S1C,2.602965,1.41 -R-free,REFMAC,4QQR,2.60299,3.21 -R-free,REFMAC,6Z3U,2.604033,-1.7 -R-free,REFMAC,7DUF,2.60515,-1.72 -R-free,REFMAC,3R0Q,2.606486,0.16 -R-free,REFMAC,6U75,2.631794,1.82 -R-free,REFMAC,3U66,2.63276,1.21 -R-free,REFMAC,4JX2,2.650007,11.23 -R-free,REFMAC,3UN9,2.650017,0.1 -R-free,REFMAC,4MJG,2.650048,1.03 -R-free,REFMAC,6N5U,2.660577,-1.64 -R-free,REFMAC,4WIP,2.691123,-1.1 -R-free,REFMAC,3SUZ,2.693661,0.56 -R-free,REFMAC,3THF,2.695052,3.51 -R-free,REFMAC,4HKA,2.699767,2.74 -R-free,REFMAC,5ME9,2.700001,1.42 -R-free,REFMAC,5UX5,2.700005,1.8 -R-free,REFMAC,6XZ6,2.700024,-0.28 -R-free,REFMAC,5C7F,2.700048,3.25 -R-free,REFMAC,7E2E,2.700286,3.98 -R-free,REFMAC,6R0L,2.700563,0.58 -R-free,REFMAC,2IO7,2.701319,0.17 -R-free,REFMAC,7CFD,2.703675,8.6 -R-free,REFMAC,1CI0,2.703708,0.41 -R-free,REFMAC,5JTA,2.717681,3.27 -R-free,REFMAC,6VPT,2.718242,-0.83 -R-free,REFMAC,5K6S,2.718681,0.77 -R-free,REFMAC,5J0A,2.739012,2.65 -R-free,REFMAC,3AQG,2.744165,2.95 -R-free,REFMAC,2BTY,2.750067,3.06 -R-free,REFMAC,6YFV,2.750181,1.92 -R-free,REFMAC,6SXW,2.750638,8.13 -R-free,REFMAC,3AV4,2.752139,2.78 -R-free,REFMAC,7BW1,2.782573,0.7 -R-free,REFMAC,5WJQ,2.793988,-2.13 -R-free,REFMAC,4NUF,2.796104,-0.34 -R-free,REFMAC,2A3V,2.798933,2.93 -R-free,REFMAC,3BVQ,2.799061,3.01 -R-free,REFMAC,6AGI,2.799413,2.06 -R-free,REFMAC,6I1R,2.799924,0.73 -R-free,REFMAC,5I9E,2.8,-1.24 -R-free,REFMAC,3B2D,2.800014,4.47 -R-free,REFMAC,1HTN,2.800026,-1.53 -R-free,REFMAC,5XUQ,2.800031,0.07 -R-free,REFMAC,1W8A,2.800037,0.61 -R-free,REFMAC,4PDE,2.800053,4.58 -R-free,REFMAC,1WD8,2.800085,1.45 -R-free,REFMAC,3FBI,2.800135,-0.31 -R-free,REFMAC,2OD8,2.800199,-1.37 -R-free,REFMAC,1V8Q,2.800227,6.44 -R-free,REFMAC,7BV5,2.801004,2.6 -R-free,REFMAC,5JHO,2.801317,2.1 -R-free,REFMAC,6AF3,2.803475,0.73 -R-free,REFMAC,4W2R,2.807286,0.52 -R-free,REFMAC,2YGB,2.810016,-2.94 -R-free,REFMAC,1VER,2.820304,3.17 -R-free,REFMAC,4LD7,2.829964,0.38 -R-free,REFMAC,5AD0,2.838758,10.28 -R-free,REFMAC,7EWF,2.85003,-1.14 -R-free,REFMAC,7LF4,2.850077,-1.29 -R-free,REFMAC,3PZ8,2.873268,1.58 -R-free,REFMAC,4OC8,2.883917,1.25 -R-free,REFMAC,1R1K,2.896923,1.85 -R-free,REFMAC,3TIX,2.900002,-0.69 -R-free,REFMAC,5N6H,2.900003,1.41 -R-free,REFMAC,3W3T,2.90003,4.17 -R-free,REFMAC,2YJT,2.90015,6.48 -R-free,REFMAC,2ZME,2.900152,0.59 -R-free,REFMAC,1M6E,2.900392,-0.94 -R-free,REFMAC,3SHW,2.901063,0.97 -R-free,REFMAC,7F9M,2.901076,1.21 -R-free,REFMAC,3MV2,2.90493,-2.96 -R-free,REFMAC,5GJM,2.905603,11.75 -R-free,REFMAC,2PK9,2.906443,1.21 -R-free,REFMAC,3W0L,2.920262,2.86 -R-free,REFMAC,5IY4,2.945057,5.0 -R-free,REFMAC,6T80,2.990346,3.88 -R-free,REFMAC,2XD0,2.999488,0.89 -R-free,REFMAC,6A93,3.000016,-1.74 -R-free,REFMAC,4CKT,3.000176,1.31 +R-free,REFMAC,5DRM,2.240542,0.25 +R-free,REFMAC,4Q13,2.241193,3.34 +R-free,REFMAC,5DBE,2.246022,1.32 +R-free,REFMAC,2XPL,2.248756,1.46 +R-free,REFMAC,2P62,2.249991,-0.52 +R-free,REFMAC,3HST,2.250001,-0.85 +R-free,REFMAC,4RHO,2.250007,0.89 +R-free,REFMAC,2C90,2.250094,-0.06 +R-free,REFMAC,1IKN,2.250901,-0.78 +R-free,REFMAC,5VLB,2.254547,1.19 +R-free,REFMAC,3HBC,2.269217,1.61 +R-free,REFMAC,1JN9,2.270042,4.35 +R-free,REFMAC,6OHI,2.272001,5.18 +R-free,REFMAC,1A7V,2.272762,0.67 +R-free,REFMAC,1OC0,2.280005,0.71 +R-free,REFMAC,4EWI,2.280053,0.08 +R-free,REFMAC,5A0T,2.282618,0.06 +R-free,REFMAC,1WU2,2.283683,0.61 +R-free,REFMAC,2I7H,2.288015,0.66 +R-free,REFMAC,4QXA,2.292019,0.45 +R-free,REFMAC,6VD8,2.295029,-4.32 +R-free,REFMAC,3H1T,2.29676,0.58 +R-free,REFMAC,1YEM,2.297646,0.69 +R-free,REFMAC,7JI4,2.298366,4.7 +R-free,REFMAC,5TJA,2.299038,1.12 +R-free,REFMAC,2B7O,2.299122,-0.43 +R-free,REFMAC,1Q15,2.299922,1.01 +R-free,REFMAC,4PFS,2.299984,-0.12 +R-free,REFMAC,6RFT,2.299988,0.53 +R-free,REFMAC,4R10,2.299991,-0.97 +R-free,REFMAC,6IR8,2.30001,0.55 +R-free,REFMAC,1N0L,2.300016,0.84 +R-free,REFMAC,1OBR,2.300017,1.22 +R-free,REFMAC,5UV4,2.300025,0.32 +R-free,REFMAC,1PG3,2.300028,-0.08 +R-free,REFMAC,1AJ6,2.300033,-2.29 +R-free,REFMAC,5H5Y,2.300037,1.9 +R-free,REFMAC,4PQZ,2.300042,0.13 +R-free,REFMAC,1BIA,2.300049,0.78 +R-free,REFMAC,2Y9W,2.300059,0.59 +R-free,REFMAC,2D0T,2.300066,0.93 +R-free,REFMAC,6JC4,2.300078,0.7 +R-free,REFMAC,1AK5,2.300098,-0.7 +R-free,REFMAC,5XUK,2.3001,-8.61 +R-free,REFMAC,2GD9,2.300228,0.07 +R-free,REFMAC,2VZB,2.300266,0.26 +R-free,REFMAC,6JZA,2.300281,5.51 +R-free,REFMAC,2AQ4,2.300425,-0.21 +R-free,REFMAC,2Z7E,2.300671,-0.23 +R-free,REFMAC,3PPU,2.301516,0.35 +R-free,REFMAC,1RZN,2.301586,-0.46 +R-free,REFMAC,3HTK,2.30573,-2.38 +R-free,REFMAC,2GA9,2.306743,-0.16 +R-free,REFMAC,3UNG,2.30964,1.64 +R-free,REFMAC,2P8Q,2.313724,2.85 +R-free,REFMAC,3CQO,2.320756,0.0 +R-free,REFMAC,5DAY,2.329002,2.7 +R-free,REFMAC,2QKL,2.330042,-1.77 +R-free,REFMAC,3T0Q,2.341774,1.36 +R-free,REFMAC,6L8E,2.346019,1.44 +R-free,REFMAC,5C5V,2.347882,0.31 +R-free,REFMAC,5I47,2.34961,0.0 +R-free,REFMAC,3DLA,2.350032,1.28 +R-free,REFMAC,3EC1,2.35263,0.99 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+R-free,REFMAC,5IYX,2.426943,1.94 +R-free,REFMAC,3E98,2.430022,0.6 +R-free,REFMAC,3CAX,2.432614,-0.95 +R-free,REFMAC,3OFJ,2.434069,-1.38 +R-free,REFMAC,1JAC,2.438061,0.33 +R-free,REFMAC,4PSI,2.450007,3.32 +R-free,REFMAC,4FIX,2.450655,-1.36 +R-free,REFMAC,1OQE,2.453912,1.36 +R-free,REFMAC,6VHI,2.45894,1.51 +R-free,REFMAC,6K6R,2.470881,0.6 +R-free,REFMAC,6S2P,2.475763,-1.41 +R-free,REFMAC,1R3U,2.483102,0.18 +R-free,REFMAC,2NLY,2.485034,0.51 +R-free,REFMAC,1X1Q,2.489373,6.68 +R-free,REFMAC,3TU7,2.494743,6.61 +R-free,REFMAC,3SF5,2.495086,0.9 +R-free,REFMAC,3P86,2.495321,0.95 +R-free,REFMAC,1VDD,2.495882,1.52 +R-free,REFMAC,3KFW,2.496041,-0.95 +R-free,REFMAC,5AA5,2.496605,1.23 +R-free,REFMAC,1UEF,2.497232,1.1 +R-free,REFMAC,2CB4,2.499953,0.78 +R-free,REFMAC,4NWZ,2.500007,-1.18 +R-free,REFMAC,2YGK,2.500012,-1.03 +R-free,REFMAC,3H6E,2.500013,1.19 +R-free,REFMAC,3VYN,2.500014,0.67 +R-free,REFMAC,5LTD,2.500026,2.35 +R-free,REFMAC,5LU2,2.500029,1.58 +R-free,REFMAC,5OU8,2.500032,-0.53 +R-free,REFMAC,2IVM,2.500035,-9.4 +R-free,REFMAC,7K3J,2.500048,0.12 +R-free,REFMAC,5XRW,2.500056,7.35 +R-free,REFMAC,6PJQ,2.500062,2.8 +R-free,REFMAC,1FSI,2.500125,1.59 +R-free,REFMAC,5TM9,2.500129,1.85 +R-free,REFMAC,4ME9,2.500178,2.95 +R-free,REFMAC,3VEP,2.500252,-1.61 +R-free,REFMAC,3LOC,2.500386,1.1 +R-free,REFMAC,1HNO,2.500386,-0.16 +R-free,REFMAC,1Y7O,2.500453,-0.44 +R-free,REFMAC,1F97,2.500748,2.41 +R-free,REFMAC,1PJR,2.500937,1.98 +R-free,REFMAC,3MML,2.501158,1.54 +R-free,REFMAC,4L7Z,2.50161,1.12 +R-free,REFMAC,1OMW,2.501853,1.05 +R-free,REFMAC,3TSZ,2.502024,1.77 +R-free,REFMAC,2NVN,2.502891,-0.29 +R-free,REFMAC,6HFG,2.503104,0.98 +R-free,REFMAC,1O5T,2.503524,1.49 +R-free,REFMAC,3N39,2.504823,0.39 +R-free,REFMAC,5WRR,2.50596,1.45 +R-free,REFMAC,4O92,2.508673,2.72 +R-free,REFMAC,5GHR,2.509007,0.66 +R-free,REFMAC,2ZIU,2.511469,-0.11 +R-free,REFMAC,6RPT,2.517931,1.71 +R-free,REFMAC,4B18,2.519944,-3.46 +R-free,REFMAC,5D5H,2.520025,0.89 +R-free,REFMAC,6R6T,2.534542,1.07 +R-free,REFMAC,2B3X,2.540323,3.37 +R-free,REFMAC,5J9K,2.550018,0.88 +R-free,REFMAC,6L9F,2.554628,1.73 +R-free,REFMAC,5IAW,2.580052,-0.77 +R-free,REFMAC,1TML,2.582427,2.35 +R-free,REFMAC,2AG0,2.583379,0.75 +R-free,REFMAC,1UTB,2.58779,0.83 +R-free,REFMAC,1ZJ8,2.589994,-3.15 +R-free,REFMAC,2E1M,2.593267,2.13 +R-free,REFMAC,3FVE,2.593823,-0.12 +R-free,REFMAC,5U6K,2.59451,-4.39 +R-free,REFMAC,6M20,2.595396,1.79 +R-free,REFMAC,5SVE,2.596018,4.01 +R-free,REFMAC,3MKR,2.597412,0.83 +R-free,REFMAC,3A58,2.597802,0.68 +R-free,REFMAC,3HHC,2.598829,-1.67 +R-free,REFMAC,4H9D,2.59889,2.32 +R-free,REFMAC,4HJW,2.599973,1.13 +R-free,REFMAC,1GQ9,2.600001,9.21 +R-free,REFMAC,2XPI,2.600004,-0.46 +R-free,REFMAC,5ETA,2.600006,2.65 +R-free,REFMAC,6B8Q,2.600014,0.16 +R-free,REFMAC,5CVR,2.600036,1.55 +R-free,REFMAC,4BX9,2.600043,1.13 +R-free,REFMAC,4CSO,2.600044,1.02 +R-free,REFMAC,1LNZ,2.600085,1.95 +R-free,REFMAC,5EBB,2.600093,4.07 +R-free,REFMAC,5VQG,2.600104,0.31 +R-free,REFMAC,1BYW,2.600198,2.14 +R-free,REFMAC,2ACJ,2.600296,-3.96 +R-free,REFMAC,2FH9,2.601253,-0.15 +R-free,REFMAC,1S1C,2.602965,0.61 +R-free,REFMAC,4QQR,2.60299,1.43 +R-free,REFMAC,6Z3U,2.604033,-2.37 +R-free,REFMAC,7DUF,2.60515,1.69 +R-free,REFMAC,3R0Q,2.606486,-0.26 +R-free,REFMAC,6U75,2.631794,1.35 +R-free,REFMAC,3U66,2.63276,2.51 +R-free,REFMAC,4JX2,2.650007,10.36 +R-free,REFMAC,3UN9,2.650017,-0.04 +R-free,REFMAC,4MJG,2.650048,1.02 +R-free,REFMAC,6N5U,2.660577,-0.9 +R-free,REFMAC,4WIP,2.691123,-2.91 +R-free,REFMAC,3SUZ,2.693661,1.4 +R-free,REFMAC,3THF,2.695052,2.75 +R-free,REFMAC,4HKA,2.699767,0.46 +R-free,REFMAC,5ME9,2.700001,2.04 +R-free,REFMAC,5UX5,2.700005,0.95 +R-free,REFMAC,6XZ6,2.700024,-0.42 +R-free,REFMAC,5C7F,2.700048,2.67 +R-free,REFMAC,7E2E,2.700286,6.35 +R-free,REFMAC,6R0L,2.700563,0.88 +R-free,REFMAC,2IO7,2.701319,0.0 +R-free,REFMAC,7CFD,2.703675,7.78 +R-free,REFMAC,1CI0,2.703708,0.39 +R-free,REFMAC,5JTA,2.717681,1.36 +R-free,REFMAC,6VPT,2.718242,-1.3 +R-free,REFMAC,5K6S,2.718681,-0.04 +R-free,REFMAC,5J0A,2.739012,2.57 +R-free,REFMAC,3AQG,2.744165,3.26 +R-free,REFMAC,2BTY,2.750067,2.89 +R-free,REFMAC,6YFV,2.750181,0.56 +R-free,REFMAC,6SXW,2.750638,3.15 +R-free,REFMAC,3AV4,2.752139,3.06 +R-free,REFMAC,7BW1,2.782573,-0.83 +R-free,REFMAC,5WJQ,2.793988,-2.63 +R-free,REFMAC,4NUF,2.796104,-0.14 +R-free,REFMAC,2A3V,2.798933,2.83 +R-free,REFMAC,3BVQ,2.799061,3.07 +R-free,REFMAC,6AGI,2.799413,1.05 +R-free,REFMAC,6I1R,2.799924,0.46 +R-free,REFMAC,5I9E,2.8,-1.52 +R-free,REFMAC,3B2D,2.800014,4.51 +R-free,REFMAC,1HTN,2.800026,-0.31 +R-free,REFMAC,5XUQ,2.800031,-0.71 +R-free,REFMAC,1W8A,2.800037,0.29 +R-free,REFMAC,4PDE,2.800053,1.84 +R-free,REFMAC,1WD8,2.800085,-0.05 +R-free,REFMAC,3FBI,2.800135,0.16 +R-free,REFMAC,2OD8,2.800199,-1.62 +R-free,REFMAC,1V8Q,2.800227,4.65 +R-free,REFMAC,7BV5,2.801004,2.35 +R-free,REFMAC,5JHO,2.801317,0.35 +R-free,REFMAC,6AF3,2.803475,0.48 +R-free,REFMAC,4W2R,2.807286,0.32 +R-free,REFMAC,2YGB,2.810016,-3.53 +R-free,REFMAC,1VER,2.820304,3.2 +R-free,REFMAC,4LD7,2.829964,0.07 +R-free,REFMAC,5AD0,2.838758,9.47 +R-free,REFMAC,7EWF,2.85003,0.25 +R-free,REFMAC,7LF4,2.850077,-1.8 +R-free,REFMAC,3PZ8,2.873268,0.89 +R-free,REFMAC,4OC8,2.883917,1.33 +R-free,REFMAC,1R1K,2.896923,2.86 +R-free,REFMAC,3TIX,2.900002,-0.52 +R-free,REFMAC,5N6H,2.900003,1.01 +R-free,REFMAC,3W3T,2.90003,3.6 +R-free,REFMAC,2YJT,2.90015,6.57 +R-free,REFMAC,2ZME,2.900152,0.68 +R-free,REFMAC,1M6E,2.900392,-0.13 +R-free,REFMAC,3SHW,2.901063,0.78 +R-free,REFMAC,7F9M,2.901076,1.72 +R-free,REFMAC,3MV2,2.90493,-3.3 +R-free,REFMAC,5GJM,2.905603,11.94 +R-free,REFMAC,2PK9,2.906443,0.99 +R-free,REFMAC,3W0L,2.920262,2.5 +R-free,REFMAC,5IY4,2.945057,5.66 +R-free,REFMAC,6T80,2.990346,3.96 +R-free,REFMAC,2XD0,2.999488,1.68 +R-free,REFMAC,6A93,3.000016,-0.96 +R-free,REFMAC,4CKT,3.000176,-0.27 diff --git a/paper/source_data/exF2_panelA_rfree_runningmedian.csv b/paper/source_data/exF2_panelA_rfree_runningmedian.csv index bdc424df..a87c0076 100644 --- a/paper/source_data/exF2_panelA_rfree_runningmedian.csv +++ b/paper/source_data/exF2_panelA_rfree_runningmedian.csv @@ -1,1047 +1,1051 @@ metric,reference,d_min,running_median_pp -R-free,PHENIX,1.700111,-0.25 -R-free,PHENIX,1.700716,-0.25 -R-free,PHENIX,1.700954,-0.25 -R-free,PHENIX,1.701401,-0.25 -R-free,PHENIX,1.701629,-0.25 -R-free,PHENIX,1.702065,-0.25 -R-free,PHENIX,1.703674,-0.25 -R-free,PHENIX,1.70689,-0.25 -R-free,PHENIX,1.720241,-0.25 -R-free,PHENIX,1.747812,-0.25 -R-free,PHENIX,1.748001,-0.25 -R-free,PHENIX,1.748015,-0.25 -R-free,PHENIX,1.748764,-0.25 +R-free,PHENIX,1.700111,-0.27 +R-free,PHENIX,1.700716,-0.26 +R-free,PHENIX,1.700954,-0.26 +R-free,PHENIX,1.701401,-0.26 +R-free,PHENIX,1.701629,-0.26 +R-free,PHENIX,1.702065,-0.26 +R-free,PHENIX,1.703674,-0.26 +R-free,PHENIX,1.70689,-0.26 +R-free,PHENIX,1.720241,-0.26 +R-free,PHENIX,1.747812,-0.26 +R-free,PHENIX,1.748001,-0.26 +R-free,PHENIX,1.748015,-0.23 +R-free,PHENIX,1.748764,-0.23 R-free,PHENIX,1.750002,-0.22 R-free,PHENIX,1.750004,-0.21 R-free,PHENIX,1.750021,-0.21 -R-free,PHENIX,1.75003,-0.21 -R-free,PHENIX,1.750044,-0.21 -R-free,PHENIX,1.750215,-0.21 -R-free,PHENIX,1.750353,-0.21 -R-free,PHENIX,1.750499,-0.21 +R-free,PHENIX,1.75003,-0.2 +R-free,PHENIX,1.750044,-0.2 +R-free,PHENIX,1.750215,-0.2 +R-free,PHENIX,1.750353,-0.2 +R-free,PHENIX,1.750499,-0.19 R-free,PHENIX,1.750647,-0.18 R-free,PHENIX,1.751139,-0.18 R-free,PHENIX,1.760154,-0.18 -R-free,PHENIX,1.764006,-0.14 -R-free,PHENIX,1.764029,-0.14 -R-free,PHENIX,1.766539,-0.13 -R-free,PHENIX,1.767038,-0.13 -R-free,PHENIX,1.77002,-0.13 -R-free,PHENIX,1.770029,-0.13 -R-free,PHENIX,1.778863,-0.13 -R-free,PHENIX,1.780034,-0.13 -R-free,PHENIX,1.780107,-0.13 -R-free,PHENIX,1.782638,-0.13 -R-free,PHENIX,1.789405,-0.13 -R-free,PHENIX,1.794654,-0.12 -R-free,PHENIX,1.794693,-0.11 -R-free,PHENIX,1.795981,-0.11 -R-free,PHENIX,1.797877,-0.1 -R-free,PHENIX,1.79795,-0.1 -R-free,PHENIX,1.798456,-0.1 -R-free,PHENIX,1.798493,-0.1 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b/paper/source_data/exF2_panelB_rwork_points.csv @@ -1,1447 +1,1451 @@ metric,reference,code,d_min,delta_pp -R-work,PHENIX,2EU9,1.399979,-0.72 -R-work,PHENIX,5JD9,1.400773,-0.61 -R-work,PHENIX,1Z3X,1.499852,-0.87 -R-work,PHENIX,1I1N,1.499858,-1.03 -R-work,PHENIX,5K2X,1.499946,-0.92 -R-work,PHENIX,1UKV,1.499959,-1.44 -R-work,PHENIX,5LW0,1.499985,-0.95 -R-work,PHENIX,1P3C,1.500004,-0.64 -R-work,PHENIX,3CXM,1.500005,-1.05 -R-work,PHENIX,2DQ6,1.500006,-0.94 -R-work,PHENIX,5IQM,1.500007,-0.72 -R-work,PHENIX,5G4I,1.500008,-1.56 -R-work,PHENIX,6TT5,1.500008,-1.41 -R-work,PHENIX,4V15,1.500009,-1.01 -R-work,PHENIX,3OC7,1.500012,-1.22 -R-work,PHENIX,2I53,1.500012,-0.89 -R-work,PHENIX,2YN0,1.500022,-0.78 -R-work,PHENIX,5NTB,1.500053,-0.74 -R-work,PHENIX,1A4I,1.500611,-1.51 -R-work,PHENIX,3BGU,1.500741,-0.96 -R-work,PHENIX,3D49,1.501934,-2.34 -R-work,PHENIX,6E0M,1.518222,-1.64 -R-work,PHENIX,2GUH,1.519005,-0.29 -R-work,PHENIX,6Z1S,1.532468,-0.77 -R-work,PHENIX,2QML,1.54885,-0.4 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b/paper/source_data/exF3_r_free_phenix_vs_torchref.csv index e4ed9c0d..22b0959d 100644 --- a/paper/source_data/exF3_r_free_phenix_vs_torchref.csv +++ b/paper/source_data/exF3_r_free_phenix_vs_torchref.csv @@ -1,2243 +1,2245 @@ metric,scorer_x,scorer_y,code,model_engine,value_x,value_y -r_free,phenix,torchref,1A0F,phenix,0.2495,0.259426 -r_free,phenix,torchref,1A0F,refmac,0.2419,0.25481 -r_free,phenix,torchref,1A0F,torchref,0.2468,0.258994 -r_free,phenix,torchref,1A46,phenix,0.3428,0.373515 -r_free,phenix,torchref,1A46,refmac,0.3434,0.374232 -r_free,phenix,torchref,1A46,torchref,0.3594,0.39654 -r_free,phenix,torchref,1A4E,phenix,0.2341,0.248972 -r_free,phenix,torchref,1A4E,refmac,0.2325,0.242809 -r_free,phenix,torchref,1A4I,phenix,0.3527,0.384147 -r_free,phenix,torchref,1A4I,refmac,0.3251,0.355623 -r_free,phenix,torchref,1A4I,torchref,0.3452,0.375466 -r_free,phenix,torchref,1A7V,phenix,0.3172,0.320025 -r_free,phenix,torchref,1A7V,refmac,0.305,0.308206 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-r_free,refmac,phenix,6VHI,torchref,0.2342,0.2172 -r_free,refmac,phenix,6VPT,phenix,0.3165,0.3201 -r_free,refmac,phenix,6VPT,refmac,0.3294,0.3229 -r_free,refmac,phenix,6VPT,torchref,0.3277,0.3146 -r_free,refmac,phenix,6VS7,phenix,0.5076,0.4962 +r_free,refmac,phenix,6V7M,torchref,0.4676,0.4606 +r_free,refmac,phenix,6VD8,phenix,0.3478,0.3226 +r_free,refmac,phenix,6VD8,refmac,0.4242,0.4078 +r_free,refmac,phenix,6VD8,torchref,0.3856,0.3646 +r_free,refmac,phenix,6VHI,phenix,0.2691,0.2277 +r_free,refmac,phenix,6VHI,refmac,0.264,0.238 +r_free,refmac,phenix,6VHI,torchref,0.2734,0.2531 +r_free,refmac,phenix,6VPT,phenix,0.3188,0.3184 +r_free,refmac,phenix,6VPT,refmac,0.3294,0.3223 +r_free,refmac,phenix,6VPT,torchref,0.3141,0.3093 +r_free,refmac,phenix,6VS7,phenix,0.508,0.4948 r_free,refmac,phenix,6VS7,refmac,0.5378,0.5285 -r_free,refmac,phenix,6VS7,torchref,0.5306,0.5207 -r_free,refmac,phenix,6W9K,phenix,0.2794,0.2695 +r_free,refmac,phenix,6VS7,torchref,0.5319,0.5205 +r_free,refmac,phenix,6W9K,phenix,0.2795,0.2688 r_free,refmac,phenix,6W9K,refmac,0.2773,0.2615 -r_free,refmac,phenix,6W9K,torchref,0.2649,0.2524 -r_free,refmac,phenix,6WT6,phenix,0.336,0.2903 +r_free,refmac,phenix,6W9K,torchref,0.2573,0.2516 +r_free,refmac,phenix,6WT6,phenix,0.3364,0.2898 r_free,refmac,phenix,6WT6,refmac,0.3583,0.3122 -r_free,refmac,phenix,6WT6,torchref,0.3616,0.3157 -r_free,refmac,phenix,6XZ6,phenix,0.3017,0.3028 +r_free,refmac,phenix,6WT6,torchref,0.3611,0.3235 +r_free,refmac,phenix,6XZ6,phenix,0.3021,0.3022 r_free,refmac,phenix,6XZ6,refmac,0.3022,0.3057 -r_free,refmac,phenix,6XZ6,torchref,0.3029,0.3029 -r_free,refmac,phenix,6YFV,phenix,0.4547,0.4543 +r_free,refmac,phenix,6XZ6,torchref,0.3032,0.3015 +r_free,refmac,phenix,6YFV,phenix,0.4557,0.454 r_free,refmac,phenix,6YFV,refmac,0.43,0.4455 -r_free,refmac,phenix,6YFV,torchref,0.4664,0.4647 +r_free,refmac,phenix,6YFV,torchref,0.4521,0.4511 r_free,refmac,phenix,6Z1S,phenix,0.3288,0.3174 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+r_free,refmac,phenix,6ZUW,torchref,0.3965,0.4002 +r_free,refmac,phenix,7AUI,phenix,0.3179,0.3298 r_free,refmac,phenix,7AUI,refmac,0.3195,0.3158 -r_free,refmac,phenix,7AUI,torchref,0.3258,0.3262 -r_free,refmac,phenix,7BV5,phenix,0.3794,0.3695 -r_free,refmac,phenix,7BV5,refmac,0.3428,0.3426 -r_free,refmac,phenix,7BV5,torchref,0.3762,0.3686 -r_free,refmac,phenix,7BW1,phenix,0.3309,0.3036 -r_free,refmac,phenix,7BW1,refmac,0.3186,0.3149 -r_free,refmac,phenix,7BW1,torchref,0.3197,0.3219 -r_free,refmac,phenix,7C7E,phenix,0.4772,0.462 +r_free,refmac,phenix,7AUI,torchref,0.3121,0.3205 +r_free,refmac,phenix,7BV5,phenix,0.3785,0.368 +r_free,refmac,phenix,7BV5,refmac,0.3428,0.3427 +r_free,refmac,phenix,7BV5,torchref,0.3758,0.3662 +r_free,refmac,phenix,7BW1,phenix,0.335,0.3081 +r_free,refmac,phenix,7BW1,refmac,0.3186,0.3155 +r_free,refmac,phenix,7BW1,torchref,0.3173,0.3072 +r_free,refmac,phenix,7C7E,phenix,0.4849,0.4677 r_free,refmac,phenix,7C7E,refmac,0.4732,0.4672 -r_free,refmac,phenix,7C7E,torchref,0.4674,0.458 -r_free,refmac,phenix,7CFD,phenix,0.5078,0.4868 -r_free,refmac,phenix,7CFD,refmac,0.3975,0.3762 -r_free,refmac,phenix,7CFD,torchref,0.4749,0.4622 -r_free,refmac,phenix,7CWW,phenix,0.3605,0.3467 +r_free,refmac,phenix,7C7E,torchref,0.4709,0.4607 +r_free,refmac,phenix,7CFD,phenix,0.511,0.4918 +r_free,refmac,phenix,7CFD,refmac,0.3975,0.3781 +r_free,refmac,phenix,7CFD,torchref,0.4727,0.4559 +r_free,refmac,phenix,7CWW,phenix,0.3618,0.3459 r_free,refmac,phenix,7CWW,refmac,0.3386,0.322 -r_free,refmac,phenix,7CWW,torchref,0.3394,0.3247 -r_free,refmac,phenix,7D86,phenix,0.3661,0.3622 -r_free,refmac,phenix,7D86,refmac,0.3482,0.336 -r_free,refmac,phenix,7D86,torchref,0.3492,0.3478 -r_free,refmac,phenix,7DUF,phenix,0.5254,0.5072 +r_free,refmac,phenix,7CWW,torchref,0.3398,0.326 +r_free,refmac,phenix,7D86,phenix,0.3691,0.3633 +r_free,refmac,phenix,7D86,refmac,0.3482,0.3358 +r_free,refmac,phenix,7D86,torchref,0.3542,0.3498 +r_free,refmac,phenix,7DUF,phenix,0.5148,0.5052 r_free,refmac,phenix,7DUF,refmac,0.505,0.4877 -r_free,refmac,phenix,7DUF,torchref,0.5053,0.4705 +r_free,refmac,phenix,7DUF,torchref,0.5083,0.5046 r_free,refmac,phenix,7DVN,refmac,0.5554,0.5615 -r_free,refmac,phenix,7E2E,phenix,0.4831,0.4857 +r_free,refmac,phenix,7E2E,phenix,0.4951,0.4875 r_free,refmac,phenix,7E2E,refmac,0.4503,0.4468 -r_free,refmac,phenix,7E2E,torchref,0.4839,0.4866 -r_free,refmac,phenix,7EWF,phenix,0.3881,0.3799 +r_free,refmac,phenix,7E2E,torchref,0.5059,0.5103 +r_free,refmac,phenix,7EWF,phenix,0.3886,0.381 r_free,refmac,phenix,7EWF,refmac,0.3836,0.3735 -r_free,refmac,phenix,7EWF,torchref,0.3642,0.3621 -r_free,refmac,phenix,7F9K,phenix,0.419,0.4265 +r_free,refmac,phenix,7EWF,torchref,0.3714,0.376 +r_free,refmac,phenix,7F9K,phenix,0.4309,0.4316 r_free,refmac,phenix,7F9K,refmac,0.4289,0.4298 -r_free,refmac,phenix,7F9K,torchref,0.4267,0.4254 -r_free,refmac,phenix,7F9M,phenix,0.3655,0.3492 -r_free,refmac,phenix,7F9M,refmac,0.3255,0.3239 -r_free,refmac,phenix,7F9M,torchref,0.3454,0.336 -r_free,refmac,phenix,7FHR,phenix,0.32,0.3168 +r_free,refmac,phenix,7F9K,torchref,0.4261,0.431 +r_free,refmac,phenix,7F9M,phenix,0.3657,0.3403 +r_free,refmac,phenix,7F9M,refmac,0.3255,0.3233 +r_free,refmac,phenix,7F9M,torchref,0.3496,0.3405 +r_free,refmac,phenix,7FHR,phenix,0.3203,0.3164 r_free,refmac,phenix,7FHR,refmac,0.3023,0.3024 -r_free,refmac,phenix,7FHR,torchref,0.3139,0.3118 -r_free,refmac,phenix,7JI4,phenix,0.3436,0.3868 +r_free,refmac,phenix,7FHR,torchref,0.3063,0.3022 +r_free,refmac,phenix,7JI4,phenix,0.3436,0.3864 r_free,refmac,phenix,7JI4,refmac,0.3579,0.3747 -r_free,refmac,phenix,7JI4,torchref,0.3592,0.3745 -r_free,refmac,phenix,7JN9,phenix,0.5502,0.5331 +r_free,refmac,phenix,7JI4,torchref,0.384,0.4217 +r_free,refmac,phenix,7JN9,phenix,0.5712,0.5459 r_free,refmac,phenix,7JN9,refmac,0.5716,0.5863 -r_free,refmac,phenix,7JN9,torchref,0.5376,0.5425 -r_free,refmac,phenix,7K3J,phenix,0.4722,0.4418 -r_free,refmac,phenix,7K3J,refmac,0.3372,0.3262 -r_free,refmac,phenix,7K3J,torchref,0.3452,0.3244 -r_free,refmac,phenix,7KQ0,phenix,0.3428,0.3383 +r_free,refmac,phenix,7JN9,torchref,0.5564,0.5314 +r_free,refmac,phenix,7K3J,phenix,0.5042,0.4712 +r_free,refmac,phenix,7K3J,refmac,0.3372,0.3247 +r_free,refmac,phenix,7K3J,torchref,0.3444,0.3259 +r_free,refmac,phenix,7KQ0,phenix,0.3439,0.3401 r_free,refmac,phenix,7KQ0,refmac,0.3531,0.3502 -r_free,refmac,phenix,7KQ0,torchref,0.3534,0.3457 -r_free,refmac,phenix,7LF4,phenix,0.3189,0.3126 -r_free,refmac,phenix,7LF4,refmac,0.3208,0.3276 -r_free,refmac,phenix,7LF4,torchref,0.3213,0.3147 +r_free,refmac,phenix,7KQ0,torchref,0.3558,0.3486 +r_free,refmac,phenix,7LF4,phenix,0.3194,0.3129 +r_free,refmac,phenix,7LF4,refmac,0.3208,0.3275 +r_free,refmac,phenix,7LF4,torchref,0.3164,0.3095 diff --git a/paper/source_data/exF3_r_free_refmac_vs_torchref.csv b/paper/source_data/exF3_r_free_refmac_vs_torchref.csv index 0b318bfa..e62dfcb3 100644 --- a/paper/source_data/exF3_r_free_refmac_vs_torchref.csv +++ b/paper/source_data/exF3_r_free_refmac_vs_torchref.csv @@ -1,2258 +1,2260 @@ metric,scorer_x,scorer_y,code,model_engine,value_x,value_y -r_free,refmac,torchref,1A0F,phenix,0.2521,0.259426 -r_free,refmac,torchref,1A0F,refmac,0.2485,0.25481 -r_free,refmac,torchref,1A0F,torchref,0.2518,0.258994 -r_free,refmac,torchref,1A46,phenix,0.3499,0.373515 -r_free,refmac,torchref,1A46,refmac,0.3516,0.374232 -r_free,refmac,torchref,1A46,torchref,0.3705,0.39654 -r_free,refmac,torchref,1A4E,phenix,0.2308,0.248972 -r_free,refmac,torchref,1A4E,refmac,0.2276,0.242809 -r_free,refmac,torchref,1A4I,phenix,0.3569,0.384147 -r_free,refmac,torchref,1A4I,refmac,0.3285,0.355623 -r_free,refmac,torchref,1A4I,torchref,0.349,0.375466 -r_free,refmac,torchref,1A7V,phenix,0.3095,0.320025 -r_free,refmac,torchref,1A7V,refmac,0.2924,0.308206 -r_free,refmac,torchref,1A7V,torchref,0.3162,0.326956 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-r_work,refmac,phenix,7LF4,phenix,0.2765,0.2577 +r_work,refmac,phenix,7KQ0,torchref,0.2907,0.2854 +r_work,refmac,phenix,7LF4,phenix,0.2775,0.2585 r_work,refmac,phenix,7LF4,refmac,0.2711,0.2705 -r_work,refmac,phenix,7LF4,torchref,0.2808,0.271 +r_work,refmac,phenix,7LF4,torchref,0.2765,0.2662 diff --git a/paper/source_data/exF3_r_work_refmac_vs_torchref.csv b/paper/source_data/exF3_r_work_refmac_vs_torchref.csv index 8f4dda19..2fbccd1f 100644 --- a/paper/source_data/exF3_r_work_refmac_vs_torchref.csv +++ b/paper/source_data/exF3_r_work_refmac_vs_torchref.csv @@ -1,2258 +1,2260 @@ metric,scorer_x,scorer_y,code,model_engine,value_x,value_y -r_work,refmac,torchref,1A0F,phenix,0.2255,0.231745 -r_work,refmac,torchref,1A0F,refmac,0.2204,0.227121 -r_work,refmac,torchref,1A0F,torchref,0.2197,0.222887 -r_work,refmac,torchref,1A46,phenix,0.3125,0.345514 -r_work,refmac,torchref,1A46,refmac,0.3236,0.36146 -r_work,refmac,torchref,1A46,torchref,0.3396,0.380651 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+nll_beta,7K3J,0.2825,0.3316 +nll_beta,7KQ0,0.2633,0.3476 +nll_beta,7LF4,0.2724,0.3339 diff --git a/paper/source_data/exF5_panelB_geometry_rmsz.csv b/paper/source_data/exF5_panelB_geometry_rmsz.csv index d77f29d7..8608d75d 100644 --- a/paper/source_data/exF5_panelB_geometry_rmsz.csv +++ b/paper/source_data/exF5_panelB_geometry_rmsz.csv @@ -1,17 +1,17 @@ engine,metric,n,q25,median,q75 -ml_noalpha,Bond RMSZ,748,0.5,0.583333,0.727273 -ml_noalpha,Angle RMSZ,748,0.954565,1.06394,1.195788 -ml_noalpha,Chiral RMSZ,748,0.55,0.6125,0.7 -ml_noalpha,MC B-factor RMSZ,748,0.59113,0.792647,0.981007 -ml,Bond RMSZ,748,0.5,0.583333,0.666667 -ml,Angle RMSZ,748,0.872903,0.956747,1.065468 -ml,Chiral RMSZ,748,0.53,0.5725,0.63 -ml,MC B-factor RMSZ,748,1.141994,1.555709,1.919022 -ml_full,Bond RMSZ,748,0.5,0.583333,0.666667 -ml_full,Angle RMSZ,748,0.868525,0.95893,1.06129 -ml_full,Chiral RMSZ,748,0.53,0.57,0.63125 -ml_full,MC B-factor RMSZ,748,1.156887,1.578891,1.967017 -nll_beta,Bond RMSZ,748,0.5,0.583333,0.666667 -nll_beta,Angle RMSZ,748,0.943508,1.053858,1.179221 -nll_beta,Chiral RMSZ,748,0.54875,0.62,0.695 -nll_beta,MC B-factor RMSZ,748,1.067792,1.354005,1.693541 +ml_noalpha,Bond RMSZ,750,0.583333,0.583333,0.75 +ml_noalpha,Angle RMSZ,750,0.956667,1.048893,1.163625 +ml_noalpha,Chiral RMSZ,750,0.565,0.625,0.685 +ml_noalpha,MC B-factor RMSZ,750,0.658351,0.903886,1.118755 +ml,Bond RMSZ,750,0.5,0.583333,0.666667 +ml,Angle RMSZ,750,0.913947,0.994565,1.104529 +ml,Chiral RMSZ,750,0.555,0.605,0.66 +ml,MC B-factor RMSZ,750,1.16773,1.551312,1.899371 +ml_full,Bond RMSZ,750,0.5,0.583333,0.666667 +ml_full,Angle RMSZ,750,0.909146,0.990823,1.09695 +ml_full,Chiral RMSZ,750,0.56,0.6,0.66 +ml_full,MC B-factor RMSZ,750,1.191779,1.583592,1.965659 +nll_beta,Bond RMSZ,750,0.545455,0.583333,0.712121 +nll_beta,Angle RMSZ,750,0.967879,1.065367,1.17975 +nll_beta,Chiral RMSZ,750,0.585,0.635,0.695 +nll_beta,MC B-factor RMSZ,750,1.290202,1.643102,2.027737 diff --git a/paper/source_data/exF5_panelC_runtime.csv b/paper/source_data/exF5_panelC_runtime.csv index 77b4c729..254d7994 100644 --- a/paper/source_data/exF5_panelC_runtime.csv +++ b/paper/source_data/exF5_panelC_runtime.csv @@ -818,6 +818,7 @@ ml_full,1,1OBR,2.113333 ml_full,1,1OC0,3.108333 ml_full,1,1OE4,1.448333 ml_full,1,1OMW,2.891667 +ml_full,1,1OQE,9.231667 ml_full,1,1OSC,4.185 ml_full,1,1OY5,5.321667 ml_full,1,1P3C,1.876667 @@ -860,6 +861,7 @@ ml_full,1,1VER,2.49 ml_full,1,1VK0,3.361667 ml_full,1,1VLM,1.896667 ml_full,1,1VR4,2.668333 +ml_full,1,1VRQ,4.09 ml_full,1,1W2Y,4.095 ml_full,1,1W8A,1.083333 ml_full,1,1WD8,1.765 diff --git a/paper/source_data/exF5_panelD_convergence.csv b/paper/source_data/exF5_panelD_convergence.csv index 7eb10a8a..d68951a1 100644 --- a/paper/source_data/exF5_panelD_convergence.csv +++ b/paper/source_data/exF5_panelD_convergence.csv @@ -1,45 +1,45 @@ engine,macrocycle,median_fraction,q25,q75,n_structures,guard_min_delta_rfree -ml_noalpha,0,0.0,0.0,0.0,678,0.02 -ml_noalpha,1,0.392232,0.197955,0.557545,678,0.02 -ml_noalpha,2,0.820484,0.645179,0.94084,678,0.02 -ml_noalpha,3,0.937329,0.830777,1.002874,678,0.02 -ml_noalpha,4,0.977638,0.894403,1.014477,678,0.02 -ml_noalpha,5,0.991566,0.936734,1.015069,678,0.02 -ml_noalpha,6,0.99784,0.960826,1.013253,678,0.02 -ml_noalpha,7,0.998995,0.977699,1.009411,678,0.02 -ml_noalpha,8,0.999835,0.988787,1.00732,678,0.02 -ml_noalpha,9,0.999986,0.994724,1.004571,678,0.02 -ml_noalpha,10,1.0,1.0,1.0,678,0.02 -ml,0,0.0,0.0,0.0,679,0.02 -ml,1,0.443356,0.281149,0.598055,679,0.02 -ml,2,0.840075,0.682808,0.95351,679,0.02 -ml,3,0.94271,0.829065,1.004245,679,0.02 -ml,4,0.976689,0.901874,1.009662,679,0.02 -ml,5,0.989268,0.939071,1.010075,679,0.02 -ml,6,0.996279,0.958172,1.009799,679,0.02 -ml,7,0.998042,0.973129,1.007441,679,0.02 -ml,8,0.999316,0.985415,1.004635,679,0.02 -ml,9,0.999815,0.993703,1.003067,679,0.02 -ml,10,1.0,1.0,1.0,679,0.02 -ml_full,0,0.0,0.0,0.0,673,0.02 -ml_full,1,0.435868,0.276434,0.590993,673,0.02 -ml_full,2,0.84331,0.677784,0.95146,673,0.02 -ml_full,3,0.944718,0.844831,1.004229,673,0.02 -ml_full,4,0.97448,0.900715,1.009493,673,0.02 -ml_full,5,0.990884,0.939078,1.016198,673,0.02 -ml_full,6,0.996528,0.959711,1.011735,673,0.02 -ml_full,7,0.998408,0.977773,1.00816,673,0.02 -ml_full,8,0.999406,0.986,1.006212,673,0.02 -ml_full,9,0.99985,0.993893,1.003895,673,0.02 -ml_full,10,1.0,1.0,1.0,673,0.02 -nll_beta,0,0.0,0.0,0.0,672,0.02 -nll_beta,1,0.524426,0.384968,0.676837,672,0.02 -nll_beta,2,0.831751,0.675717,0.943531,672,0.02 -nll_beta,3,0.937311,0.820828,1.006508,672,0.02 -nll_beta,4,0.972912,0.88483,1.016146,672,0.02 -nll_beta,5,0.990207,0.927676,1.022273,672,0.02 -nll_beta,6,0.996517,0.955132,1.020323,672,0.02 -nll_beta,7,0.998894,0.970519,1.015113,672,0.02 -nll_beta,8,0.999744,0.982122,1.008712,672,0.02 -nll_beta,9,0.999887,0.991928,1.00405,672,0.02 -nll_beta,10,1.0,1.0,1.0,672,0.02 +ml_noalpha,0,0.0,0.0,0.0,705,0.02 +ml_noalpha,1,0.445386,0.206352,0.619726,705,0.02 +ml_noalpha,2,0.804715,0.614597,0.920915,705,0.02 +ml_noalpha,3,0.898851,0.779607,0.981377,705,0.02 +ml_noalpha,4,0.94202,0.845151,0.996039,705,0.02 +ml_noalpha,5,0.965126,0.8962,1.004847,705,0.02 +ml_noalpha,6,0.981169,0.929771,1.005129,705,0.02 +ml_noalpha,7,0.990334,0.949566,1.004559,705,0.02 +ml_noalpha,8,0.994138,0.971893,1.004074,705,0.02 +ml_noalpha,9,0.997626,0.984056,1.002836,705,0.02 +ml_noalpha,10,1.0,1.0,1.0,705,0.02 +ml,0,0.0,0.0,0.0,689,0.02 +ml,1,0.521301,0.356372,0.676254,689,0.02 +ml,2,0.815167,0.650204,0.927603,689,0.02 +ml,3,0.901716,0.787181,0.982193,689,0.02 +ml,4,0.946394,0.862407,0.997612,689,0.02 +ml,5,0.968943,0.908222,1.002347,689,0.02 +ml,6,0.983028,0.93632,1.004073,689,0.02 +ml,7,0.990296,0.953646,1.00605,689,0.02 +ml,8,0.995741,0.969196,1.003998,689,0.02 +ml,9,0.998507,0.985891,1.002497,689,0.02 +ml,10,1.0,1.0,1.0,689,0.02 +ml_full,0,0.0,0.0,0.0,677,0.02 +ml_full,1,0.521231,0.365529,0.678143,677,0.02 +ml_full,2,0.818245,0.657239,0.92657,677,0.02 +ml_full,3,0.905878,0.79167,0.981293,677,0.02 +ml_full,4,0.943641,0.855759,0.997549,677,0.02 +ml_full,5,0.966591,0.905356,1.00376,677,0.02 +ml_full,6,0.98335,0.932336,1.007491,677,0.02 +ml_full,7,0.991128,0.952509,1.006039,677,0.02 +ml_full,8,0.995004,0.97174,1.004771,677,0.02 +ml_full,9,0.99882,0.986953,1.00467,677,0.02 +ml_full,10,1.0,1.0,1.0,677,0.02 +nll_beta,0,0.0,0.0,0.0,688,0.02 +nll_beta,1,0.54787,0.379817,0.705555,688,0.02 +nll_beta,2,0.798358,0.632331,0.92029,688,0.02 +nll_beta,3,0.895803,0.762347,0.97721,688,0.02 +nll_beta,4,0.940059,0.833216,0.998159,688,0.02 +nll_beta,5,0.965081,0.88169,1.003488,688,0.02 +nll_beta,6,0.978848,0.920527,1.005549,688,0.02 +nll_beta,7,0.987449,0.948672,1.006725,688,0.02 +nll_beta,8,0.992735,0.96778,1.003737,688,0.02 +nll_beta,9,0.997418,0.984361,1.001799,688,0.02 +nll_beta,10,1.0,1.0,1.0,688,0.02 diff --git a/paper/source_data/figure2_panelA_paired_delta.csv b/paper/source_data/figure2_panelA_paired_delta.csv index 53b72569..82de9de8 100644 --- a/paper/source_data/figure2_panelA_paired_delta.csv +++ b/paper/source_data/figure2_panelA_paired_delta.csv @@ -1,5 +1,5 @@ reference,metric,n,median_delta_paired,ci95_low,ci95_high,wilcoxon_p,torchref_better,torchref_worse,delta_of_medians -refmac,r_free,723,0.0047,0.004,0.0056,6.813016529672612e-27,226,497,0.0061 -refmac,r_work,723,0.0026,0.0017,0.0035,1.931414585819894e-16,288,433,0.0031 -phenix,r_free,723,0.0006,-0.0001,0.0015,0.053855123721256726,336,382,0.0032 -phenix,r_work,723,0.0005,-0.0008,0.002,1.5393614978436668e-05,347,374,0.0012 +refmac,r_free,725,0.003,0.0021,0.0039,1.5812731393001682e-14,266,452,0.003 +refmac,r_work,725,-0.0017,-0.0027,-0.001,0.20223754868538546,411,308,-0.0024 +phenix,r_free,725,-0.001,-0.0018,-0.0004,0.0007908943964028365,398,320,0.0004 +phenix,r_work,725,-0.0044,-0.0054,-0.0033,5.135410246412172e-07,460,264,-0.0049 diff --git a/paper/source_data/figure2_panelA_rfactors.csv b/paper/source_data/figure2_panelA_rfactors.csv index 216592cc..802cd893 100644 --- a/paper/source_data/figure2_panelA_rfactors.csv +++ b/paper/source_data/figure2_panelA_rfactors.csv @@ -2,9 +2,9 @@ engine,code,r_work,r_free prediction,1A0F,0.3701,0.3575 prediction,1A46,0.4369,0.413 prediction,1A4I,0.5012,0.5204 -prediction,1A7V,0.3327,0.3823 +prediction,1A7V,0.3324,0.3831 prediction,1AJ6,0.432,0.3985 -prediction,1AK5,0.3673,0.3717 +prediction,1AK5,0.3672,0.3715 prediction,1ANU,0.3724,0.378 prediction,1APX,0.3391,0.3553 prediction,1AQZ,0.3626,0.35 @@ -12,26 +12,26 @@ prediction,1B9K,0.4123,0.4404 prediction,1BIA,0.4421,0.4233 prediction,1BM7,0.3341,0.3333 prediction,1BX0,0.3603,0.381 -prediction,1BXE,0.4609,0.4198 +prediction,1BXE,0.4607,0.4229 prediction,1BYW,0.392,0.3415 -prediction,1C3F,0.3508,0.3809 -prediction,1CI0,0.4078,0.3792 -prediction,1CSM,0.3032,0.2929 +prediction,1C3F,0.3509,0.3812 +prediction,1CI0,0.4076,0.3792 +prediction,1CSM,0.3032,0.2931 prediction,1DAW,0.3832,0.3745 prediction,1DLM,0.377,0.3748 prediction,1DQ3,0.4659,0.4776 prediction,1DQ8,0.3268,0.318 prediction,1E79,0.4654,0.4442 -prediction,1EJ1,0.4005,0.3817 -prediction,1EJH,0.3858,0.3714 +prediction,1EJ1,0.4005,0.3818 +prediction,1EJH,0.3858,0.3713 prediction,1ETE,0.3843,0.4183 prediction,1EZW,0.3588,0.3417 -prediction,1F97,0.3881,0.337 -prediction,1FG3,0.3717,0.4024 +prediction,1F97,0.3881,0.3381 +prediction,1FG3,0.3718,0.4025 prediction,1FIO,0.4874,0.4763 prediction,1FKM,0.3817,0.3863 -prediction,1FSI,0.4154,0.4053 -prediction,1GHW,0.4457,0.4714 +prediction,1FSI,0.4154,0.405 +prediction,1GHW,0.4457,0.4718 prediction,1GPQ,0.4213,0.4512 prediction,1GQ8,0.3669,0.3639 prediction,1GQ9,0.4277,0.4331 @@ -40,18 +40,18 @@ prediction,1GYJ,0.3882,0.4126 prediction,1H8V,0.3675,0.3655 prediction,1HN0,0.418,0.4077 prediction,1HNO,0.3624,0.3789 -prediction,1HTN,0.3217,0.316 +prediction,1HTN,0.3218,0.3161 prediction,1I1N,0.4037,0.4177 prediction,1I3A,0.4165,0.4425 prediction,1IDQ,0.2944,0.2921 -prediction,1IKN,0.4441,0.4389 +prediction,1IKN,0.4442,0.4384 prediction,1ITK,0.3655,0.3739 -prediction,1J3P,0.3782,0.3854 +prediction,1J3P,0.3782,0.3853 prediction,1J53,0.409,0.3842 prediction,1J5W,0.4044,0.4047 prediction,1J8B,0.4842,0.498 prediction,1JAC,0.3173,0.341 -prediction,1JAD,0.4546,0.4608 +prediction,1JAD,0.4545,0.4613 prediction,1JN9,0.4826,0.4928 prediction,1JU3,0.3253,0.3281 prediction,1K6D,0.3958,0.3821 @@ -68,38 +68,39 @@ prediction,1OBR,0.3017,0.2852 prediction,1OC0,0.431,0.4396 prediction,1OE4,0.3553,0.3425 prediction,1OMW,0.4001,0.4404 +prediction,1OQE,0.318,0.3109 prediction,1OSC,0.319,0.3113 -prediction,1OY5,0.457,0.4535 +prediction,1OY5,0.457,0.4534 prediction,1P3C,0.3265,0.3429 prediction,1P4X,0.5094,0.5049 -prediction,1PG3,0.3248,0.3199 +prediction,1PG3,0.3249,0.3199 prediction,1PJR,0.5007,0.492 prediction,1PXZ,0.3275,0.3288 prediction,1Q15,0.4377,0.4343 prediction,1QB5,0.3527,0.3391 -prediction,1QD9,0.3883,0.4007 -prediction,1QJV,0.3116,0.3248 -prediction,1QZN,0.3779,0.3994 +prediction,1QD9,0.3882,0.4006 +prediction,1QJV,0.3114,0.324 +prediction,1QZN,0.3778,0.3994 prediction,1R1K,0.402,0.4095 prediction,1R3U,0.3353,0.3639 prediction,1RFX,0.4584,0.4462 prediction,1RHC,0.4018,0.4098 prediction,1RJ1,0.3933,0.4147 -prediction,1RJD,0.3851,0.389 +prediction,1RJD,0.385,0.389 prediction,1RKG,0.3822,0.4118 -prediction,1RZN,0.3796,0.3725 -prediction,1S1C,0.3936,0.4231 +prediction,1RZN,0.3796,0.372 +prediction,1S1C,0.3936,0.4232 prediction,1SO2,0.3399,0.3151 -prediction,1SOT,0.4639,0.4778 +prediction,1SOT,0.4639,0.4779 prediction,1T3I,0.3645,0.3697 -prediction,1TE5,0.4319,0.4039 +prediction,1TE5,0.4319,0.4038 prediction,1TGS,0.3573,0.3808 prediction,1TML,0.3032,0.2762 prediction,1TVL,0.3889,0.3803 prediction,1U1I,0.3619,0.3616 -prediction,1UEF,0.4059,0.4471 +prediction,1UEF,0.4059,0.4465 prediction,1UJK,0.4059,0.4193 -prediction,1UKV,0.4858,0.5031 +prediction,1UKV,0.4858,0.503 prediction,1UTB,0.3255,0.3279 prediction,1UVQ,0.4732,0.474 prediction,1V8Q,0.3512,0.3456 @@ -110,9 +111,10 @@ 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+torchref,7C7E,0.4039,0.4607 +torchref,7CFD,0.3847,0.4559 +torchref,7CWW,0.2763,0.326 +torchref,7D86,0.3135,0.3498 +torchref,7DUF,0.4373,0.5046 +torchref,7E2E,0.4211,0.5103 +torchref,7EWF,0.3395,0.376 +torchref,7F9K,0.3826,0.431 +torchref,7F9M,0.2978,0.3405 +torchref,7FHR,0.2588,0.3022 +torchref,7JI4,0.3435,0.4217 +torchref,7JN9,0.5608,0.5314 +torchref,7K3J,0.296,0.3259 +torchref,7KQ0,0.2854,0.3486 +torchref,7LF4,0.2662,0.3095 diff --git a/paper/source_data/figure2_panelB_geometry_rmsz.csv b/paper/source_data/figure2_panelB_geometry_rmsz.csv index 28f94919..a332ae05 100644 --- a/paper/source_data/figure2_panelB_geometry_rmsz.csv +++ b/paper/source_data/figure2_panelB_geometry_rmsz.csv @@ -1,17 +1,17 @@ engine,metric,n,q25,median,q75 -prediction,Bond RMSZ,723,1.0,1.0,1.083333 -prediction,Angle RMSZ,723,1.083235,1.105424,1.130725 -prediction,Chiral RMSZ,723,0.47,0.485,0.505 -prediction,MC B-factor RMSZ,723,0.316161,0.502758,0.819493 -refmac,Bond RMSZ,723,0.5,0.583333,0.666667 -refmac,Angle RMSZ,723,0.866425,0.946984,1.014546 -refmac,Chiral RMSZ,723,0.505,0.545,0.58 -refmac,MC B-factor RMSZ,723,0.787211,0.901473,1.024203 -phenix,Bond RMSZ,723,0.75,0.833333,0.916667 -phenix,Angle RMSZ,723,0.882442,0.918132,0.975627 -phenix,Chiral RMSZ,723,0.33,0.345,0.36 -phenix,MC B-factor RMSZ,723,0.794579,1.02853,1.343851 -torchref,Bond RMSZ,723,0.5,0.583333,0.666667 -torchref,Angle RMSZ,723,0.869646,0.956178,1.065706 -torchref,Chiral RMSZ,723,0.53,0.57,0.63 -torchref,MC B-factor RMSZ,723,1.138494,1.559796,1.917394 +prediction,Bond RMSZ,725,1.0,1.0,1.083333 +prediction,Angle RMSZ,725,1.08258,1.105199,1.13054 +prediction,Chiral RMSZ,725,0.47,0.485,0.505 +prediction,MC B-factor RMSZ,725,0.315922,0.502758,0.822541 +refmac,Bond RMSZ,725,0.5,0.583333,0.666667 +refmac,Angle RMSZ,725,0.866871,0.947209,1.014607 +refmac,Chiral RMSZ,725,0.505,0.545,0.58 +refmac,MC B-factor RMSZ,725,0.787494,0.901673,1.023818 +phenix,Bond RMSZ,725,0.75,0.833333,0.916667 +phenix,Angle RMSZ,725,0.883424,0.918342,0.974592 +phenix,Chiral RMSZ,725,0.33,0.345,0.36 +phenix,MC B-factor RMSZ,725,0.7958,1.026478,1.327953 +torchref,Bond RMSZ,725,0.5,0.583333,0.666667 +torchref,Angle RMSZ,725,0.912302,0.994516,1.103469 +torchref,Chiral RMSZ,725,0.555,0.605,0.66 +torchref,MC B-factor RMSZ,725,1.163883,1.551681,1.900526 diff --git a/paper/source_data/figure2_panelC_runtime.csv b/paper/source_data/figure2_panelC_runtime.csv index 94f59c33..2500889e 100644 --- a/paper/source_data/figure2_panelC_runtime.csv +++ b/paper/source_data/figure2_panelC_runtime.csv @@ -68,6 +68,7 @@ refmac,0,1OBR,0.3 refmac,0,1OC0,0.183333 refmac,0,1OE4,0.333333 refmac,0,1OMW,0.5 +refmac,0,1OQE,1.633333 refmac,0,1OSC,0.3 refmac,0,1OY5,0.316667 refmac,0,1P3C,0.216667 @@ -110,6 +111,7 @@ refmac,0,1VER,0.1 refmac,0,1VK0,0.616667 refmac,0,1VLM,0.2 refmac,0,1VR4,0.216667 +refmac,0,1VRQ,0.9 refmac,0,1W2Y,0.316667 refmac,0,1W8A,0.1 refmac,0,1WD8,0.266667 @@ -1514,6 +1516,7 @@ phenix,2,1OBR,3.320667 phenix,2,1OC0,2.537833 phenix,2,1OE4,3.712167 phenix,2,1OMW,5.120167 +phenix,2,1OQE,14.5835 phenix,2,1OSC,4.0255 phenix,2,1OY5,3.701333 phenix,2,1P3C,2.763833 @@ -1556,6 +1559,7 @@ phenix,2,1VER,1.233 phenix,2,1VK0,7.901333 phenix,2,1VLM,2.590167 phenix,2,1VR4,2.590667 +phenix,2,1VRQ,14.718667 phenix,2,1W2Y,4.0275 phenix,2,1W8A,1.418667 phenix,2,1WD8,2.950333 diff --git a/paper/source_data/figure2_panelD_convergence.csv b/paper/source_data/figure2_panelD_convergence.csv index 76957f58..94f12ab3 100644 --- a/paper/source_data/figure2_panelD_convergence.csv +++ b/paper/source_data/figure2_panelD_convergence.csv @@ -1,34 +1,34 @@ engine,macrocycle,median_fraction,q25,q75,n_structures,guard_min_delta_rfree -refmac,0,0.0,0.0,0.0,674,0.02 -refmac,1,0.358254,0.255158,0.446457,674,0.02 -refmac,2,0.597261,0.480329,0.708722,674,0.02 -refmac,3,0.748945,0.633018,0.842657,674,0.02 -refmac,4,0.842168,0.745454,0.917995,674,0.02 -refmac,5,0.902529,0.829684,0.955778,674,0.02 -refmac,6,0.93928,0.887719,0.978551,674,0.02 -refmac,7,0.96225,0.925716,0.991426,674,0.02 -refmac,8,0.977285,0.956022,0.998473,674,0.02 -refmac,9,0.991132,0.979805,1.001621,674,0.02 -refmac,10,1.0,1.0,1.0,674,0.02 -phenix,0,0.0,0.0,0.0,670,0.02 -phenix,1,0.189049,0.0994,0.292248,670,0.02 -phenix,2,0.636975,0.508044,0.764706,670,0.02 -phenix,3,0.818521,0.696336,0.91363,670,0.02 -phenix,4,0.911364,0.813647,0.982292,670,0.02 -phenix,5,0.948962,0.880109,1.000847,670,0.02 -phenix,6,0.969402,0.919595,1.004133,670,0.02 -phenix,7,0.981524,0.946451,1.008804,670,0.02 -phenix,8,0.990667,0.968854,1.007734,670,0.02 -phenix,9,0.995595,0.981975,1.008052,670,0.02 -phenix,10,1.0,1.0,1.0,670,0.02 -torchref,0,0.0,0.0,0.0,656,0.02 -torchref,1,0.440362,0.279488,0.598011,656,0.02 -torchref,2,0.839389,0.680148,0.951646,656,0.02 -torchref,3,0.941432,0.826928,1.004181,656,0.02 -torchref,4,0.976506,0.89609,1.009408,656,0.02 -torchref,5,0.989028,0.938081,1.009823,656,0.02 -torchref,6,0.995444,0.957298,1.009177,656,0.02 -torchref,7,0.997725,0.972872,1.006718,656,0.02 -torchref,8,0.999272,0.984752,1.004484,656,0.02 -torchref,9,0.999788,0.993543,1.002796,656,0.02 -torchref,10,1.0,1.0,1.0,656,0.02 +refmac,0,0.0,0.0,0.0,676,0.02 +refmac,1,0.357493,0.255813,0.445971,676,0.02 +refmac,2,0.596487,0.480505,0.708487,676,0.02 +refmac,3,0.748443,0.633711,0.841896,676,0.02 +refmac,4,0.841762,0.746884,0.917795,676,0.02 +refmac,5,0.902331,0.830198,0.955769,676,0.02 +refmac,6,0.938892,0.887737,0.977925,676,0.02 +refmac,7,0.962204,0.925669,0.991284,676,0.02 +refmac,8,0.977281,0.955939,0.998412,676,0.02 +refmac,9,0.991132,0.979833,1.001607,676,0.02 +refmac,10,1.0,1.0,1.0,676,0.02 +phenix,0,,,,0,0.02 +phenix,1,,,,0,0.02 +phenix,2,,,,0,0.02 +phenix,3,,,,0,0.02 +phenix,4,,,,0,0.02 +phenix,5,,,,0,0.02 +phenix,6,,,,0,0.02 +phenix,7,,,,0,0.02 +phenix,8,,,,0,0.02 +phenix,9,,,,0,0.02 +phenix,10,,,,0,0.02 +torchref,0,0.0,0.0,0.0,666,0.02 +torchref,1,0.520538,0.355014,0.676154,666,0.02 +torchref,2,0.814105,0.646379,0.927256,666,0.02 +torchref,3,0.900424,0.785922,0.979647,666,0.02 +torchref,4,0.946325,0.861422,0.997697,666,0.02 +torchref,5,0.968638,0.906753,1.001755,666,0.02 +torchref,6,0.982312,0.936272,1.003662,666,0.02 +torchref,7,0.990039,0.952557,1.005885,666,0.02 +torchref,8,0.995752,0.96859,1.003947,666,0.02 +torchref,9,0.99849,0.985533,1.002481,666,0.02 +torchref,10,1.0,1.0,1.0,666,0.02 diff --git a/pyproject.toml b/pyproject.toml index 53f655ae..4f0c7ba6 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta" [project] name = "torchref" -version = "0.6.3" +version = "0.6.4" description = "Pytorch based crystallographic refinement" readme = "README.md" requires-python = ">=3.10" diff --git a/tests/.DS_Store b/tests/.DS_Store deleted file mode 100644 index 2ed51118..00000000 Binary files a/tests/.DS_Store and /dev/null differ diff --git a/tests/functional/test_solvent_functional.py b/tests/functional/test_solvent_functional.py index 05af51c9..92f594f5 100644 --- a/tests/functional/test_solvent_functional.py +++ b/tests/functional/test_solvent_functional.py @@ -27,16 +27,20 @@ def test_initialization_with_parameters(self): solvent = SolventModel( k_solvent=0.35, - b_solvent=46.0, + d_half=3.6, + n_exp=5.0, radius=1.2, erosion_radius=0.8 ) - + assert solvent.solvent_radius == 1.2 assert solvent.erosion_radius == 0.8 - # k_solvent is stored as log + # every falloff parameter is stored as its log assert torch.isfinite(solvent.log_k_solvent) - assert torch.isclose(solvent.b_solvent, torch.tensor(46.0)) + assert torch.isclose(solvent.n_exp(), torch.tensor(5.0)) + assert torch.isclose( + solvent.ss_half(), torch.tensor(1.0 / (4 * 3.6 ** 2)), rtol=1e-5 + ) @pytest.mark.integration @@ -54,14 +58,16 @@ def test_k_solvent_property(self): k_recovered = torch.exp(solvent.log_k_solvent) assert torch.isclose(k_recovered, torch.tensor(k_solvent_initial), rtol=1e-5) - def test_b_solvent_parameter(self): - """Test B-solvent parameter.""" + def test_falloff_parameters(self): + """The falloff half-point and exponent round-trip through their logs.""" from torchref.scaling.solvent import SolventModel - - b_solvent_initial = 50.0 - solvent = SolventModel(b_solvent=b_solvent_initial) - - assert torch.isclose(solvent.b_solvent, torch.tensor(b_solvent_initial)) + + solvent = SolventModel(d_half=4.0, n_exp=3.0) + + assert torch.isclose( + solvent.ss_half(), torch.tensor(1.0 / 64.0), rtol=1e-5 + ) + assert torch.isclose(solvent.n_exp(), torch.tensor(3.0), rtol=1e-5) def test_phase_offset_parameter(self): """Test phase offset parameter.""" @@ -85,7 +91,7 @@ def test_k_solvent_gradients(self): """Test gradients for k_solvent.""" from torchref.scaling.solvent import SolventModel - solvent = SolventModel(k_solvent=0.35, b_solvent=46.0) + solvent = SolventModel(k_solvent=0.35) # Create simple loss loss = solvent.log_k_solvent.sum() @@ -93,17 +99,19 @@ def test_k_solvent_gradients(self): assert solvent.log_k_solvent.grad is not None - def test_b_solvent_gradients(self): - """Test gradients for b_solvent.""" + def test_falloff_gradients(self): + """Test gradients for the falloff parameters.""" from torchref.scaling.solvent import SolventModel - solvent = SolventModel(k_solvent=0.35, b_solvent=46.0) + solvent = SolventModel(k_solvent=0.35) # Create simple loss - loss = solvent.b_solvent.sum() + ss = torch.linspace(1e-4, 0.25, 64, device=solvent.device) + loss = solvent.damping(ss).sum() loss.backward() - - assert solvent.b_solvent.grad is not None + + assert solvent.log_ss_half.grad is not None + assert solvent.log_n_exp.grad is not None @pytest.mark.integration @@ -114,21 +122,22 @@ def test_state_dict_keys(self): """Test state dict contains expected keys.""" from torchref.scaling.solvent import SolventModel - solvent = SolventModel(k_solvent=0.35, b_solvent=46.0, optimize_phase=True) + solvent = SolventModel(k_solvent=0.35, optimize_phase=True) state_dict = solvent.state_dict() # Should contain parameters assert 'log_k_solvent' in state_dict - assert 'b_solvent' in state_dict + assert 'log_ss_half' in state_dict + assert 'log_n_exp' in state_dict assert 'phase_offset' in state_dict def test_save_and_load_state(self, tmp_path): """Test saving and loading state dict.""" from torchref.scaling.solvent import SolventModel - solvent = SolventModel(k_solvent=0.35, b_solvent=46.0) + solvent = SolventModel(k_solvent=0.35) original_k = solvent.log_k_solvent.clone() - original_b = solvent.b_solvent.clone() + original_ss = solvent.log_ss_half.clone() # Save state_dict = solvent.state_dict() @@ -139,7 +148,7 @@ def test_save_and_load_state(self, tmp_path): solvent2.load_state_dict(torch.load(tmp_path / "solvent.pt")) assert torch.isclose(solvent2.log_k_solvent, original_k) - assert torch.isclose(solvent2.b_solvent, original_b) + assert torch.isclose(solvent2.log_ss_half, original_ss) @pytest.mark.integration @@ -153,7 +162,7 @@ def test_cpu_operation(self): solvent = SolventModel(device=torch.device('cpu')) assert solvent.log_k_solvent.device.type == 'cpu' - assert solvent.b_solvent.device.type == 'cpu' + assert solvent.log_ss_half.device.type == 'cpu' def test_float_type(self): """Test solvent model with different float types.""" @@ -186,19 +195,73 @@ def test_cache_initialization(self): class TestSolventBFactorCorrection: """Test B-factor correction in solvent model.""" - def test_bfactor_correction_formula(self): - """Test B-factor correction calculation.""" - # B-factor correction: exp(-B * s^2) - b_solvent = 46.0 - s = torch.tensor([0.0, 0.1, 0.2, 0.3]) # |s| values - - correction = torch.exp(-b_solvent * s ** 2) - - # At s=0, correction should be 1 - assert torch.isclose(correction[0], torch.tensor(1.0)) - - # Correction should decrease with increasing s - assert torch.all(correction[1:] < correction[:-1]) + def test_exponent_one_is_exactly_a_debye_waller_factor(self): + """The nesting gate: ``n = 1`` must reproduce ``exp(-B ss)`` to machine + precision, with ``B = ln2 / ss_half``. That is what makes the fitted form a + strict generalisation of the shipped exponential rather than a replacement, so + it cannot do worse than it at the optimum.""" + from torchref.scaling.solvent import SolventModel, _LN2 + + for b_target in (20.0, 46.0, 90.0): + ss_half = _LN2 / b_target + d_half = 1.0 / (2 * ss_half ** 0.5) + solvent = SolventModel(d_half=d_half, n_exp=1.0, device=torch.device("cpu")) + + ss = torch.linspace(0.0, 0.25, 128, dtype=solvent.float_type) + assert torch.allclose( + solvent.damping(ss), torch.exp(-b_target * ss), atol=1e-5 + ), f"n=1 does not reproduce exp(-{b_target} ss)" + + def test_damping_is_monotone_and_starts_at_one(self): + from torchref.scaling.solvent import SolventModel + + solvent = SolventModel(device=torch.device("cpu")) + ss = torch.linspace(0.0, 0.3, 64, dtype=solvent.float_type) + d = solvent.damping(ss) + + assert torch.isclose(d[0], torch.tensor(1.0, dtype=d.dtype), atol=1e-6) + assert torch.all(d.diff() <= 1e-7) + assert torch.all((d >= 0.0) & (d <= 1.0)) + + def test_falloff_parameters_are_bounded(self): + """The unbounded 3-parameter fit reaches degenerate slow power laws on some + structures; the clamps are what keep the fitted curve a switch.""" + from torchref.scaling.solvent import ( + N_EXP_BOUNDS, SS_HALF_BOUNDS, SolventModel, + ) + + solvent = SolventModel(device=torch.device("cpu")) + with torch.no_grad(): + solvent.log_ss_half.fill_(10.0) + solvent.log_n_exp.fill_(-10.0) + assert torch.isclose( + solvent.ss_half(), torch.tensor(SS_HALF_BOUNDS[1], dtype=solvent.float_type) + ) + assert torch.isclose( + solvent.n_exp(), torch.tensor(N_EXP_BOUNDS[0], dtype=solvent.float_type) + ) + + with torch.no_grad(): + solvent.log_ss_half.fill_(-10.0) + solvent.log_n_exp.fill_(10.0) + assert torch.isclose( + solvent.ss_half(), torch.tensor(SS_HALF_BOUNDS[0], dtype=solvent.float_type) + ) + assert torch.isclose( + solvent.n_exp(), torch.tensor(N_EXP_BOUNDS[1], dtype=solvent.float_type) + ) + + def test_b_solvent_equivalent_recovers_a_true_debye_waller(self): + """The reported ``B_SOL`` is back-fitted, so at ``n = 1`` -- where the curve IS + an exponential -- it must recover that exponential's own B.""" + from torchref.scaling.solvent import SolventModel, _LN2 + + b_target = 46.0 + d_half = 1.0 / (2 * (_LN2 / b_target) ** 0.5) + solvent = SolventModel(d_half=d_half, n_exp=1.0, device=torch.device("cpu")) + + ss = torch.linspace(1e-4, 0.25, 512, dtype=solvent.float_type) + assert abs(solvent.b_solvent_equivalent(ss) - b_target) < 0.5 def test_bfactor_with_k_solvent(self): """Test combined k_solvent and B-factor correction.""" @@ -229,13 +292,15 @@ def test_typical_k_solvent_range(self, k): k_recovered = torch.exp(solvent.log_k_solvent) assert torch.isclose(k_recovered, torch.tensor(k), rtol=1e-5) - @pytest.mark.parametrize("b", [30.0, 46.0, 50.0, 70.0, 100.0]) - def test_typical_b_solvent_range(self, b): - """Test typical B_solvent values.""" + @pytest.mark.parametrize("d_half", [2.5, 3.6, 4.5, 6.0, 10.0]) + def test_typical_d_half_range(self, d_half): + """Every value inside the bounds must survive the clamp untouched.""" from torchref.scaling.solvent import SolventModel - solvent = SolventModel(b_solvent=b) - assert torch.isclose(solvent.b_solvent, torch.tensor(b)) + solvent = SolventModel(d_half=d_half) + assert torch.isclose( + solvent.ss_half(), torch.tensor(1.0 / (4 * d_half ** 2)), rtol=1e-4 + ) def test_default_parameters(self): """Test default parameter values are reasonable.""" @@ -245,38 +310,17 @@ def test_default_parameters(self): # Defaults should be within reasonable range k = torch.exp(solvent.log_k_solvent) - b = solvent.b_solvent - + d_half = 1.0 / (2 * solvent.ss_half().sqrt()) + assert 0.1 <= k <= 2.0 - assert 10.0 <= b <= 200.0 + assert 2.0 <= d_half <= 12.0 + assert 1.0 <= solvent.n_exp() <= 20.0 @pytest.mark.integration class TestSolventMathOperations: """Test mathematical operations used in solvent modeling.""" - def test_gaussian_smoothing_concept(self): - """Test Gaussian smoothing concept used in mask.""" - # Create a simple 1D step function - x = torch.linspace(-2, 2, 100) - step = (x > 0).float() - - # Gaussian kernel for smoothing - sigma = 0.5 - kernel_x = torch.linspace(-3*sigma, 3*sigma, 21) - kernel = torch.exp(-kernel_x**2 / (2 * sigma**2)) - kernel = kernel / kernel.sum() - - # Simple smoothing (conceptual test) - smoothed = torch.conv1d( - step.unsqueeze(0).unsqueeze(0), - kernel.unsqueeze(0).unsqueeze(0), - padding=len(kernel)//2 - ).squeeze() - - # Smoothed should be between 0 and 1 - assert torch.all((smoothed >= -0.1) & (smoothed <= 1.1)) - def test_exponential_b_factor_scaling(self): """Test exponential B-factor scaling.""" # Debye-Waller factor: exp(-B * s^2 / 4) diff --git a/tests/integration/test_cli_difference_refine_mismatched_mtz.py b/tests/integration/test_cli_difference_refine_mismatched_mtz.py index a1a2723b..c002cfaf 100644 --- a/tests/integration/test_cli_difference_refine_mismatched_mtz.py +++ b/tests/integration/test_cli_difference_refine_mismatched_mtz.py @@ -3,7 +3,7 @@ Difference refinement builds a ``DatasetCollection`` from two independent MTZ files and aligns the light dataset onto the dark reference via ``ReflectionData.validate_hkl``. When the two files had different reflection -sets, alignment left ``hkl_anomalous`` (read by ``hkl_for_sf``) at the +sets, alignment left ``hkl_anomalous`` (read by ``_hkl_for_sf``) at the pre-alignment length and the run crashed inside the collection difference target (``RuntimeError: The size of tensor a (...) must match the size of tensor b``). diff --git a/tests/integration/test_gpu_scale_stability.py b/tests/integration/test_gpu_scale_stability.py index a1f553ad..6149f6b5 100644 --- a/tests/integration/test_gpu_scale_stability.py +++ b/tests/integration/test_gpu_scale_stability.py @@ -1,12 +1,16 @@ -"""GPU refinement must not collapse the per-bin scale (regression). +"""GPU refinement must not collapse the isotropic scale (regression). Guards the ``estimate_beta`` non-determinism bug: on CUDA, a non-stable ``argsort`` + atomic ``scatter_add`` + the cancellation ``wi = A*B - C**2`` produced a different (often floored) beta per process, which froze a bad beta -into ``refine_lbfgs`` and collapsed a per-bin ``log_scale`` to ~-99 → R-free -blow-up. A short GPU refinement should now (a) stay finite / not collapse the -scale and (b) track the CPU refinement, which the deterministic + float32-stable -``estimate_beta`` restores. +into ``refine_lbfgs`` and collapsed the scale to ~-99 → R-free blow-up. A short +GPU refinement should now (a) stay finite / not collapse the scale and (b) track +the CPU refinement, which the deterministic + float32-stable ``estimate_beta`` +restores. + +The scale is a Chebyshev polynomial evaluated per reflection, so the invariant is +on the resulting per-reflection log scale rather than on any coefficient: a +coefficient carries no interpretable magnitude on its own. """ import pytest @@ -34,17 +38,18 @@ def run(device): ) ref.refine(macro_cycles=5) rwork, rfree = ref.get_rfactor() - log_scale_min = float(ref.scaler.log_scale.detach().min()) + with torch.no_grad(): + log_scale_min = float(ref.scaler.iso_log_scale().min()) return float(rwork), float(rfree), log_scale_min rw_gpu, rf_gpu, ls_gpu = run("cuda") rw_cpu, rf_cpu, ls_cpu = run("cpu") - # (a) GPU refinement stays sane: R-free finite and not blown up, and no - # per-bin log_scale collapsed (the bug drove one to ~-99; healthy ~-3). + # (a) GPU refinement stays sane: R-free finite and not blown up, and the + # scale nowhere collapsed (the bug drove it to ~-99; healthy ~-3). assert rf_gpu == rf_gpu, "GPU R-free is NaN" assert rf_gpu < 0.6, f"GPU R-free blew up ({rf_gpu:.3f}) — scale likely collapsed" - assert ls_gpu > -15.0, f"GPU per-bin log_scale collapsed (min={ls_gpu:.2f})" + assert ls_gpu > -15.0, f"GPU isotropic log scale collapsed (min={ls_gpu:.2f})" # (b) GPU tracks CPU — the device-parity the estimate_beta fix restores. assert abs(rf_gpu - rf_cpu) < 0.03, ( diff --git a/tests/integration/test_rigid_body_refinement.py b/tests/integration/test_rigid_body_refinement.py index ea057cb9..fa5bbdb3 100644 --- a/tests/integration/test_rigid_body_refinement.py +++ b/tests/integration/test_rigid_body_refinement.py @@ -107,3 +107,46 @@ def test_independent_per_chain_shifts_recover(self, pdb_dir, mtz_dir): f"after-rigid={rwork_after:.4f}" ) assert rfree_after <= rfree0 + 0.1 + + +class TestScaleDegreesOfFreedom: + """``ls_wunit_k1`` owns its own closed-form overall scale. + + Any *additional* isotropic freedom in the scaler double-scales against it, and + both fits succeed, so nothing raises -- the only symptom is a worse result. The + rigid-body setup therefore collapses the scaler's isotropic term to a single + global constant, which for a Chebyshev basis means one coefficient (``T_0 == 1``). + """ + + @pytest.mark.integration + def test_ls_wunit_k1_scaler_has_one_isotropic_coefficient(self, pdb_dir, mtz_dir): + from torchref.refinement.rigid_body_refinement import RigidBodyRefinementStep + + ref = _build_refinement(pdb_dir, mtz_dir, "1DAW") + ref.get_scales() + + step = RigidBodyRefinementStep(ref) + step._rebind_for_data(ref.reflection_data, xray_mode="ls_wunit_k1") + + assert ref.scaler.n_iso_coeff == 1, ( + "ls_wunit_k1 scaler must have exactly one isotropic coefficient, " + f"got {ref.scaler.n_iso_coeff}" + ) + with torch.no_grad(): + log_k = ref.scaler.iso_log_scale() + assert torch.allclose(log_k, log_k[0].expand_as(log_k), atol=1e-6), ( + "ls_wunit_k1 scaler applies a resolution-dependent scale, which " + "double-scales against the target's own closed-form k" + ) + + @pytest.mark.integration + def test_other_modes_keep_the_full_isotropic_basis(self, pdb_dir, mtz_dir): + from torchref.refinement.rigid_body_refinement import RigidBodyRefinementStep + + ref = _build_refinement(pdb_dir, mtz_dir, "1DAW") + ref.get_scales() + + step = RigidBodyRefinementStep(ref) + step._rebind_for_data(ref.reflection_data, xray_mode="ml") + + assert ref.scaler.n_iso_coeff == ref.n_iso_coeff > 1 diff --git a/tests/unit/io/test_anomalous_output.py b/tests/unit/io/test_anomalous_output.py index a56c5df0..e110a6e2 100644 --- a/tests/unit/io/test_anomalous_output.py +++ b/tests/unit/io/test_anomalous_output.py @@ -1,7 +1,7 @@ """Tests for anomalous (Bijvoet) refinement support. Covers the Option B1 changes: - * ReflectionData carries a signed HKL (hkl_anomalous / hkl_for_sf) alongside + * ReflectionData carries a signed HKL (hkl_anomalous / _hkl_for_sf) alongside the canonical ASU index, with friedel_flags bookkeeping. * ModelFT produces distinct |F_calc| for Friedel mates when a wavelength and anomalous scatterers are present, and identical |F_calc| otherwise. @@ -61,7 +61,7 @@ def test_fields_populated(self, anomalous_data): def test_hkl_for_sf_signs(self, anomalous_data): d = anomalous_data - sf = d.hkl_for_sf() + sf = d._hkl_for_sf() flag = d.friedel_flags assert torch.equal(sf[~flag], d.hkl[~flag]) assert torch.equal(sf[flag], -d.hkl[flag]) @@ -75,7 +75,7 @@ def test_hkl_for_sf_fallback(self): """Without canonicalization bookkeeping, falls back to canonical hkl.""" d = ReflectionData(verbose=0) d.hkl = torch.tensor([[1, 0, 0]], dtype=torch.int32) - assert torch.equal(d.hkl_for_sf(), d.hkl) + assert torch.equal(d._hkl_for_sf(), d.hkl) class TestBijvoetStructureFactors: @@ -85,7 +85,7 @@ def _fcalc(self, data, pdb_dir, wavelength, apply_bijvoet=True): ) model.load_pdb(str(pdb_dir / "1DAW.pdb")) with torch.no_grad(): - return model(data.hkl_for_sf()) + return data.structure_factors(model) def test_anomalous_signal_present(self, anomalous_data, pdb_dir): # apply_bijvoet=True (the unmerged-data setting) applies the f'' term. @@ -122,7 +122,7 @@ def _write(self, data, pdb_dir, tmp_path, wavelength=1.54): ) model.load_pdb(str(pdb_dir / "1DAW.pdb")) with torch.no_grad(): - fcalc = model(data.hkl_for_sf()) + fcalc = data.structure_factors(model) out = tmp_path / "anom_out.mtz" data.write_mtz(str(out), fcalc=fcalc, anomalous=True) return rs.read_mtz(str(out)) diff --git a/tests/unit/io/test_anomalous_reader.py b/tests/unit/io/test_anomalous_reader.py index 072f7e9f..2fc0692d 100644 --- a/tests/unit/io/test_anomalous_reader.py +++ b/tests/unit/io/test_anomalous_reader.py @@ -39,7 +39,7 @@ def test_merged_mtz_default(mtz_dir): d = ReflectionData(verbose=0) d.load_mtz(str(mtz_dir / "1DAW.mtz")) assert d.friedel_merged is True - assert torch.equal(d.hkl_for_sf(), d.hkl) + assert torch.equal(d._hkl_for_sf(), d.hkl) assert not bool(d.friedel_flags.any()) @@ -54,7 +54,7 @@ def test_anomalous_mtz_unstacked(anomalous_two_column_mtz): assert n_merged < len(d.hkl) <= 2 * n_merged # The minus mates are flagged and carry the negated signed HKL. assert bool(d.friedel_flags.any()) - sf = d.hkl_for_sf() + sf = d._hkl_for_sf() assert torch.equal(sf[d.friedel_flags], -d.hkl[d.friedel_flags]) assert torch.equal(sf[~d.friedel_flags], d.hkl[~d.friedel_flags]) @@ -159,7 +159,7 @@ def written_columns(in_mtz, apply_bijvoet): ) model.load_pdb(str(pdb_dir / "1DAW.pdb")) with torch.no_grad(): - fcalc = model(d.hkl_for_sf()) + fcalc = d.structure_factors(model) out = tmp_path / "auto_out.mtz" d.write_mtz(str(out), fcalc=fcalc) # anomalous=None -> auto return set(rs.read_mtz(str(out)).columns) diff --git a/tests/unit/io/test_hkl_convention.py b/tests/unit/io/test_hkl_convention.py new file mode 100644 index 00000000..6a08ba34 --- /dev/null +++ b/tests/unit/io/test_hkl_convention.py @@ -0,0 +1,202 @@ +"""Structure factors and written phases live in the canonical CCP4 convention. + +``ReflectionData`` evaluates the model at a signed index so Bijvoet mates get +distinct ``|F_calc|``, but expresses the result on the canonical ASU index that +is written as H,K,L. Pairing a signed-convention phase with a canonical index +negates it, which is invisible on data already inside the CCP4 ASU -- every MTZ +under ``tests/files/`` is -- and wrong for roughly half the reflections on data +that is not. + +The invariance test below manufactures the second case by negating the Miller +indices, and asserts that precondition so it cannot quietly degenerate into the +first. +""" + +import gemmi +import numpy as np +import pytest +import reciprocalspaceship as rs +import torch + +from torchref.io.datasets.reflection_data import ReflectionData +from torchref.model import ModelFT + +CODE = "3GR5" # P 65 2 2 -- the smallest real fixture, and non-centrosymmetric + + +def _rebuild(hkl, src): + """``src`` re-expressed on ``hkl``, declared merged so the legacy layout is used.""" + return ReflectionData.from_tensors( + hkl, + src.F, + src.F_sigma, + src.cell, + src.spacegroup, + rfree_flags=src.rfree_flags, + verbose=0, + friedel_merged=True, + ) + + +@pytest.fixture(scope="module") +def canonical_and_negated(mtz_dir): + """The same reflections indexed two ways: inside the CCP4 ASU, and negated.""" + src = ReflectionData(verbose=0) + src.load_mtz(str(mtz_dir / f"{CODE}.mtz")) + return _rebuild(src.hkl, src), _rebuild(-src.hkl, src) + + +@pytest.fixture +def anomalous_data(mtz_dir, tmp_path): + """1DAW stacked into explicit (+/-) Bijvoet rows, so mates really are paired.""" + out = tmp_path / "anom_in.mtz" + rs.read_mtz(str(mtz_dir / "1DAW.mtz")).stack_anomalous().write_mtz(str(out)) + data = ReflectionData(verbose=0) + data.load_mtz(str(out)) + return data + + +def _model(pdb_dir, data): + m = ModelFT(verbose=0, max_res=2.0) + m.load_pdb(str(pdb_dir / f"{CODE}.pdb")) + m.cell, m.spacegroup = data.cell, data.spacegroup + return m + + +def _write(data, pdb_dir, path): + with torch.no_grad(): + fcalc = data.structure_factors(_model(pdb_dir, data), cached=False) + data.write_mtz(str(path), fcalc=fcalc, anomalous=False) + return rs.read_mtz(str(path)).reset_index() + + +def _circular_diff(a, b): + """Absolute difference of two phase arrays in degrees, wrapped to [0, 180].""" + return np.abs((np.asarray(a) - np.asarray(b) + 180.0) % 360.0 - 180.0) + + +class TestConjugateFriedel: + def test_is_an_involution(self, canonical_and_negated): + _, neg = canonical_and_negated + z = torch.randn(len(neg.hkl), dtype=torch.complex64, device=neg.hkl.device) + assert torch.equal(neg.conjugate_friedel(neg.conjugate_friedel(z)), z) + + def test_touches_exactly_the_flagged_rows(self, canonical_and_negated): + _, neg = canonical_and_negated + flag = neg.friedel_flags + z = torch.randn(len(neg.hkl), dtype=torch.complex64, device=neg.hkl.device) + out = neg.conjugate_friedel(z) + assert torch.equal(out[flag], z[flag].conj()) + assert torch.equal(out[~flag], z[~flag]) + + def test_is_identity_without_flagged_rows(self, canonical_and_negated): + ref, _ = canonical_and_negated + z = torch.randn(len(ref.hkl), dtype=torch.complex64, device=ref.hkl.device) + assert torch.equal(ref.conjugate_friedel(z), z) + + +class TestWrittenPhaseConvention: + def test_preconditions(self, canonical_and_negated): + """Without these the invariance test below proves nothing.""" + ref, neg = canonical_and_negated + assert not bool(ref.friedel_flags.any()), "reference must be inside the ASU" + assert float(neg.friedel_flags.float().mean()) > 0.4, ( + "negated indices must force canonicalisation to conjugate" + ) + # Both must land on the same canonical reflections, in the same order, + # or the column-by-column comparison is meaningless. + assert torch.equal(ref.hkl, neg.hkl) + assert torch.equal(ref.F, neg.F) + + @pytest.mark.parametrize("column", ["PH-model", "PHWT", "PHDELWT"]) + def test_phases_do_not_depend_on_input_indexing( + self, canonical_and_negated, pdb_dir, tmp_path, column + ): + ref, neg = canonical_and_negated + a = _write(ref, pdb_dir, tmp_path / "ref.mtz") + b = _write(neg, pdb_dir, tmp_path / "neg.mtz") + + assert np.array_equal(a[["H", "K", "L"]].to_numpy(), b[["H", "K", "L"]].to_numpy()) + + # Weak reflections have numerically unstable phases and the FFT is not + # bit-reproducible run to run, so compare where there is real signal. + strong = a["F-model"].to_numpy() > np.median(a["F-model"].to_numpy()) + diff = _circular_diff(a[column].to_numpy()[strong], b[column].to_numpy()[strong]) + # A sign flip on ~half the rows shows up as ~2*|phase|, i.e. tens of degrees. + assert diff.max() < 5.0, f"{column}: max {diff.max():.2f} deg" + + def test_written_phase_matches_gemmi(self, canonical_and_negated, pdb_dir, tmp_path): + """Absolute check against an independent structure-factor calculation.""" + _, neg = canonical_and_negated + out = _write(neg, pdb_dir, tmp_path / "abs.mtz") + + st = gemmi.read_structure(str(pdb_dir / f"{CODE}.pdb")) + st.setup_entities() + st.remove_hydrogens() + calc = gemmi.StructureFactorCalculatorX(st.cell) + + rng = np.random.default_rng(0) + rows = out.iloc[rng.choice(len(out), 40, replace=False)] + checked = 0 + for _, row in rows.iterrows(): + ref_sf = calc.calculate_sf_from_model( + st[0], (int(row["H"]), int(row["K"]), int(row["L"])) + ) + if abs(ref_sf) < 1.0: # phase is meaningless at zero amplitude + continue + expected = np.degrees(np.angle(complex(ref_sf.real, ref_sf.imag))) + assert _circular_diff(row["PH-model"], expected) < 8.0 + checked += 1 + assert checked > 20, "too few usable reflections to be a real check" + + +class TestFriedelMergedInference: + """Needing conjugation to reach the ASU is not the same as carrying mates.""" + + def test_already_canonical_is_merged(self, mtz_dir): + d = ReflectionData(verbose=0) + d.load_mtz(str(mtz_dir / f"{CODE}.mtz")) + assert not bool(d.friedel_flags.any()) + assert d.friedel_merged is True + + def test_reindexed_without_mates_stays_merged(self, mtz_dir): + """A merged dataset indexed in another convention flags rows but has no + mates, so f'' must stay off and the legacy layout must stay selected.""" + src = ReflectionData(verbose=0) + src.load_mtz(str(mtz_dir / f"{CODE}.mtz")) + # No explicit friedel_merged: the inference is what is under test. + neg = ReflectionData.from_tensors( + -src.hkl, src.F, src.F_sigma, src.cell, src.spacegroup, + rfree_flags=src.rfree_flags, verbose=0, + ) + assert float(neg.friedel_flags.float().mean()) > 0.4 + assert neg.friedel_merged is True + + def test_real_bijvoet_pairs_are_unmerged(self, anomalous_data): + assert bool(anomalous_data.friedel_flags.any()) + assert anomalous_data.friedel_merged is False + + +class TestAnomalousLayoutUnaffected: + """Canonicalising early must not flatten the Bijvoet difference.""" + + def test_mates_keep_distinct_amplitudes(self, anomalous_data, pdb_dir): + model = ModelFT(verbose=0, max_res=2.0, wavelength=1.54, apply_bijvoet=True) + model.load_pdb(str(pdb_dir / "1DAW.pdb")) + with torch.no_grad(): + fcalc = anomalous_data.structure_factors(model) + + flag = anomalous_data.friedel_flags + assert bool(flag.any()), "fixture must carry Friedel-flagged rows" + inverse, n_groups = anomalous_data.asu_group_indices() + paired = anomalous_data._group_any( + flag, inverse, n_groups + ) & anomalous_data._group_any(~flag, inverse, n_groups) + assert bool(paired.any()), "fixture must contain real Bijvoet pairs" + + # |conj(z)| == |z|, so the anomalous amplitude difference must survive. + amp = torch.abs(fcalc) + spread = torch.zeros(n_groups, device=amp.device) + spread.index_add_(0, inverse[flag], amp[flag]) + spread.index_add_(0, inverse[~flag], -amp[~flag]) + assert float(spread[paired].abs().max()) > 1e-3 diff --git a/tests/unit/io/test_multicomponent_restraints.py b/tests/unit/io/test_multicomponent_restraints.py new file mode 100644 index 00000000..780d3414 --- /dev/null +++ b/tests/unit/io/test_multicomponent_restraints.py @@ -0,0 +1,277 @@ +"""A restraint dictionary defining several compounds must restrain all of them. + +``CIFReader`` stores loops under their CIF category, so every ``data_comp_*`` +block in a multi-compound dictionary writes to the same key (``chem_comp_bond``, +...). Replacing rather than accumulating kept only whichever block came last, +leaving every other compound silently unrestrained -- silently, because an empty +bond table still carries the ``value``/``sigma`` columns that validation checks +for. + +The reference here is the monomer library itself: each compound is read once from +a combined file and once from its own single-block file, and the two must agree. +That makes the assertion an equality against real data rather than a golden +number transcribed by hand. +""" + +import numpy as np +import pandas as pd +import pytest + +from torchref.io.cif_readers import RestraintCIFReader +from torchref.restraints.library import get_library_manager +from torchref.restraints.restraints_helper import ( + split_data_blocks, + validate_restraint_data, +) + +#: Bundled compounds, chosen to differ in every section: GLY has no chirals, ARG +#: has the most planes, ALA sits between them. +CODES = ("ALA", "ARG", "GLY") + +SECTIONS = ("bonds", "angles", "torsions", "planes", "chirals", "atoms") + +#: Two ligands, no ``comp_id`` column anywhere -- the layout some eLBOW/Grade +#: dictionaries use. Only the block name says which compound a row belongs to. +_NO_COMP_ID_CIF = """ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +LIGA LIGA 'ligand A' non-polymer +LIGB LIGB 'ligand B' non-polymer + +data_comp_LIGA +loop_ +_chem_comp_atom.atom_id +_chem_comp_atom.type_symbol +A1 C +A2 O +loop_ +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +A1 A2 1.230 0.020 + +data_comp_LIGB +loop_ +_chem_comp_atom.atom_id +_chem_comp_atom.type_symbol +B1 N +B2 C +loop_ +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +B1 B2 1.470 0.015 +""" + + +def _library_cif(code): + """Path to ``code``'s bundled single-compound dictionary.""" + path = get_library_manager(verbose=0).get_cif_file(code) + assert path is not None, f"{code} is not in the bundled monomer library" + return path + + +@pytest.fixture(scope="module") +def combined_dictionary(tmp_path_factory): + """The three library compounds concatenated into one multi-block file. + + Built rather than committed so the single-compound originals stay the + reference: any divergence is the reader's, not a stale fixture's. + """ + header, rows, bodies = None, [], [] + for code in CODES: + blocks = split_data_blocks(_library_cif(code).read_text()) + listing = blocks["comp_list"].splitlines() + if header is None: + header = [ + line + for line in listing + if line.strip().startswith(("data_", "loop_", "_")) + ] + rows += [ + line + for line in listing + if line.strip() and not line.strip().startswith(("data_", "loop_", "_")) + ] + bodies.append(blocks[f"comp_{code}"]) + + path = tmp_path_factory.mktemp("restraints") / "three_compounds.cif" + path.write_text("\n".join(header + rows) + "\n\n" + "\n\n".join(bodies) + "\n") + return path + + +@pytest.fixture(scope="module") +def combined_restraints(combined_dictionary): + return RestraintCIFReader(str(combined_dictionary)).get_all_restraints() + + +@pytest.fixture(scope="module") +def separate_restraints(): + """Each compound read from its own file -- the control.""" + return { + code: RestraintCIFReader(str(_library_cif(code))).get_all_restraints()[code] + for code in CODES + } + + +@pytest.mark.unit +class TestMultiComponentDictionary: + def test_preconditions( + self, combined_dictionary, combined_restraints, separate_restraints + ): + """Without these the comparison below could pass on two empty dicts.""" + blocks = [ + line + for line in combined_dictionary.read_text().splitlines() + if line.startswith("data_comp_") and line.strip() != "data_comp_list" + ] + assert len(blocks) == len(CODES), ( + f"fixture must hold {len(CODES)} compound blocks, found {blocks}" + ) + assert list(combined_restraints) == list(CODES) + for code in CODES: + for section in SECTIONS: + if section == "chirals" and code == "GLY": + continue # glycine is achiral; nothing to compare + assert len(separate_restraints[code][section]) > 0, ( + f"control for {code}/{section} is empty, so it proves nothing" + ) + + @pytest.mark.parametrize("code", CODES) + @pytest.mark.parametrize("section", SECTIONS) + def test_compound_matches_its_own_file( + self, combined_restraints, separate_restraints, code, section + ): + """Reading a compound alongside others must not change what it yields.""" + pd.testing.assert_frame_equal( + combined_restraints[code][section], + separate_restraints[code][section], + ) + + def test_no_compound_inherits_another_blocks_restraints( + self, combined_restraints, separate_restraints + ): + """The old failure mode: a section absent from the last block was filled + in from an earlier one, so a compound carried a neighbour's restraints.""" + assert len(combined_restraints["GLY"]["chirals"]) == 0 + assert len(separate_restraints["GLY"]["chirals"]) == 0 + + +@pytest.mark.unit +class TestCompoundsWithoutCompIdColumn: + """With no ``comp_id`` column the rows are told apart by their source block.""" + + @pytest.fixture(scope="class") + def restraints(self, tmp_path_factory): + path = tmp_path_factory.mktemp("nocompid") / "two_ligands.cif" + path.write_text(_NO_COMP_ID_CIF) + return RestraintCIFReader(str(path)).get_all_restraints() + + def test_preconditions(self, tmp_path_factory): + """The fixture must really lack comp_id, or the block fallback is untested.""" + path = tmp_path_factory.mktemp("nocompid_check") / "two_ligands.cif" + path.write_text(_NO_COMP_ID_CIF) + data = RestraintCIFReader(str(path)).cif.data + for category in ("chem_comp_atom", "chem_comp_bond"): + assert not any("comp_id" in c for c in data[category].columns), ( + f"{category} carries a comp_id column; the fixture is wrong" + ) + + def test_each_ligand_keeps_only_its_own_bonds(self, restraints): + assert list(restraints) == ["LIGA", "LIGB"] + for comp, atoms in (("LIGA", ("A1", "A2")), ("LIGB", ("B1", "B2"))): + bonds = restraints[comp]["bonds"] + assert len(bonds) == 1 + assert (bonds.loc[0, "atom1"], bonds.loc[0, "atom2"]) == atoms + + def test_each_ligand_keeps_only_its_own_atoms(self, restraints): + assert sorted(restraints["LIGA"]["atoms"]["atom_id"]) == ["A1", "A2"] + assert sorted(restraints["LIGB"]["atoms"]["atom_id"]) == ["B1", "B2"] + + +@pytest.mark.unit +class TestColumnIndexAlignment: + """Values that are present must not be lost to index misalignment. + + ``_extract_col`` keeps the frame's index for a column it finds but returns a + fresh ``RangeIndex`` for one it does not. Assembling a result from both makes + pandas align the mismatch away to NaN, so a compound sitting at a non-zero + index -- which is every compound after the first once blocks are combined -- + would lose the columns that *are* there. + """ + + def test_present_columns_survive_a_missing_first_column(self): + reader = RestraintCIFReader.__new__(RestraintCIFReader) + frame = pd.DataFrame( + { + "_chem_comp_bond.comp_id": ["A", "A", "B", "B"], + # atom_id_1 deliberately absent: it is what _standardize_bonds + # extracts first, so its fallback would set the result's index. + "_chem_comp_bond.atom_id_2": ["A2", "A3", "B2", "B3"], + "_chem_comp_bond.value_dist": ["1.1", "1.2", "1.3", "1.4"], + "_chem_comp_bond.value_dist_esd": ["0.01"] * 4, + } + ) + bonds = reader._standardize_bonds(reader._filter_by_comp(frame, "B")) + + assert bonds["atom2"].tolist() == ["B2", "B3"] + assert bonds["value"].tolist() == [1.3, 1.4] + assert bonds["atom1"].isna().all() # genuinely absent, correctly NaN + + +@pytest.mark.unit +class TestChiralitySpellings: + """The CCP4 library writes both ``positive`` and the truncated ``positiv``.""" + + def test_short_spellings_are_not_dropped(self): + from torchref.restraints.builders_fast import PreprocessedCIF + + chirals = pd.DataFrame( + { + "atom_centre": ["CA"] * 4, + "atom1": ["N"] * 4, + "atom2": ["C"] * 4, + "atom3": ["CB"] * 4, + "volume_sign": ["positive", "positiv", "negativ", "both"], + } + ) + signs = PreprocessedCIF({})._preprocess_chirals(chirals)["volume_sign"] + + # NaN here is not a rounding detail: builders_numba skips those rows, so + # an unrecognised spelling deletes the restraint outright. + assert not np.isnan(signs).any() + assert signs.tolist() == [1.0, 1.0, -1.0, 0.0] + + +@pytest.mark.unit +class TestEmptyCompoundIsReported: + """A compound that yields no restraints is named rather than passed over.""" + + @pytest.fixture + def dictionary_with_undefined_compound(self, tmp_path): + text = _library_cif("ALA").read_text().replace( + "ALA ALA ALANINE peptide 13 6 .", + "ALA ALA ALANINE peptide 13 6 .\nGHOST GHOST GHOSTLY non-polymer 1 1 .", + ) + path = tmp_path / "with_ghost.cif" + path.write_text(text) + return path + + def test_warns_without_raising(self, dictionary_with_undefined_compound, capsys): + restraints = RestraintCIFReader( + str(dictionary_with_undefined_compound) + ).get_all_restraints() + assert len(restraints["GHOST"]["bonds"]) == 0 # precondition + assert len(restraints["ALA"]["bonds"]) > 0 + + validate_restraint_data(restraints, str(dictionary_with_undefined_compound)) + + out = capsys.readouterr().out + assert "GHOST" in out and "no bond restraints" in out + assert "ALA," not in out # only the empty one is named diff --git a/tests/unit/io/test_reflection_data_reindex.py b/tests/unit/io/test_reflection_data_reindex.py index 691a5526..07a58cc2 100644 --- a/tests/unit/io/test_reflection_data_reindex.py +++ b/tests/unit/io/test_reflection_data_reindex.py @@ -2,7 +2,7 @@ ``validate_hkl`` / ``remap`` / ``reduce_to_spacegroup`` must carry EVERY per-reflection field onto the new HKL grid, not a hand-maintained subset. The -historical bug left ``hkl_anomalous`` (read by ``hkl_for_sf``) at the +historical bug left ``hkl_anomalous`` (read by ``_hkl_for_sf``) at the pre-alignment length, which crashed difference refinement whenever the dark and light datasets had different reflection sets. See docs/changelog.rst 0.6.2. """ @@ -58,7 +58,7 @@ def test_carries_all_per_reflection_fields(self): assert m == len(ref_hkl) # The field the old code left stale (the direct cause of the crash): assert light.hkl_anomalous.shape[0] == m - assert light.hkl_for_sf().shape[0] == m + assert light._hkl_for_sf().shape[0] == m # Derived-from-HKL fields recompute for the new grid: assert light.centric.shape[0] == m assert light.friedel_flags.shape[0] == m diff --git a/tests/unit/refinement/test_estimate_beta_determinism.py b/tests/unit/refinement/test_estimate_beta_determinism.py index b20d02f6..52b827c0 100644 --- a/tests/unit/refinement/test_estimate_beta_determinism.py +++ b/tests/unit/refinement/test_estimate_beta_determinism.py @@ -115,7 +115,7 @@ def _real_inputs(mtz_dir, pdb_dir, dtype=torch.float32): m = ModelFT(verbose=0, max_res=2.0) m.load_pdb(str(pdb_dir / "1DAW.pdb")) with torch.no_grad(): - fc = m(d.hkl_for_sf()) + fc = d.structure_factors(m) cast = lambda t: t.detach().cpu().to(dtype) # noqa: E731 return dict( F_obs=cast(d.F), diff --git a/tests/unit/refinement/test_xray_residuals.py b/tests/unit/refinement/test_xray_residuals.py index 8216b539..f89e9dd5 100644 --- a/tests/unit/refinement/test_xray_residuals.py +++ b/tests/unit/refinement/test_xray_residuals.py @@ -239,7 +239,7 @@ def test_ls_wunit_k1_residuals_use_the_work_fit_scale(refinement): t = _target(refinement, "ls_wunit_k1", use_set="free") data = refinement.reflection_data with torch.no_grad(): - base = t.get_F_calc_scaled(data.hkl_for_sf(), recalc=False) + base = t.get_F_calc_scaled(recalc=False) c_from_residual_path = (t._scaled_F_calc_full() / base.clamp(min=1e-12)).median() work = data.work c_work = t._binwise_scale( diff --git a/tests/unit/scaling/test_iso_scale_polynomial.py b/tests/unit/scaling/test_iso_scale_polynomial.py new file mode 100644 index 00000000..a1c3763e --- /dev/null +++ b/tests/unit/scaling/test_iso_scale_polynomial.py @@ -0,0 +1,156 @@ +"""The isotropic scale is a Chebyshev polynomial in ``sin(theta)/lambda``. + +These pin the properties the parameterisation is chosen for, none of which a +per-bin step scale had: + +* it is **continuous** -- neighbouring reflections cannot differ by a bin-boundary jump; +* ``n_iso_coeff=1`` is exactly one global constant, which is what rigid-body + ``ls_wunit_k1`` relies on to avoid double-scaling against its own closed-form scale; +* low orders span the classical physical forms, so ``k*exp(-B s^2/4)`` is representable; +* the per-reflection clamp still bounds a polynomial that is unbounded by construction. + +``F_calc`` is synthesised rather than computed from the model: these are unit tests of the +scale parameterisation, and a real ``F_calc`` needs the whole FFT stack. +""" + +import pytest +import torch + + +def _fake_fcalc(scaler, damping: float = 30.0): + """Complex amplitudes on the same scale as ``F_obs``, with a known B-like trend.""" + fobs = scaler._data.get_corrected_data()[0] + amp = fobs * torch.exp(-damping * scaler._s_half_sq) / 2.5 + return amp.to(torch.complex64) + + +@pytest.fixture +def scaler(model_and_data): + from torchref.scaling.scaler import Scaler + + return Scaler( + model_and_data["model"], model_and_data["data"], nbins=10, verbose=0 + ) + + +@pytest.mark.unit +def test_design_matrix_shape_and_chebyshev_range(scaler): + design = scaler._iso_design + assert design.shape == (scaler.s.shape[0], scaler.n_iso_coeff) + # T_0 == 1 everywhere; every T_k is bounded by 1 on [-1, 1]. + assert torch.allclose(design[:, 0], torch.ones_like(design[:, 0])) + assert design.abs().max() <= 1.0 + 1e-5 + + +@pytest.mark.unit +def test_single_coefficient_is_one_global_scale(model_and_data): + """``n_iso_coeff=1`` must give the SAME scale to every reflection.""" + from torchref.scaling.scaler import Scaler + + sc = Scaler( + model_and_data["model"], model_and_data["data"], nbins=10, + n_iso_coeff=1, verbose=0, + ) + sc.calc_initial_scale(_fake_fcalc(sc)) + assert sc.c_iso.shape == (1,) + with torch.no_grad(): + log_k = sc.iso_log_scale() + assert log_k.shape[0] == sc.s.shape[0] + assert torch.allclose(log_k, log_k[0].expand_as(log_k), atol=1e-6) + + +@pytest.mark.unit +def test_low_orders_span_the_classical_scale_forms(scaler): + """The basis is Chebyshev in ``x = sin(theta)/lambda``, so a polynomial of degree + ``d`` in ``x`` needs ``d + 1`` terms and must then be representable exactly. Degree 2 + is scale-plus-overall-B, the classical form. + """ + x = torch.sqrt(scaler._s_half_sq.clamp(min=0)) + for n_terms, target in ((2, 1.7 - 3.0 * x), (3, 1.7 - 3.0 * x**2)): + design = scaler._iso_design[:, :n_terms] + coeff = torch.linalg.lstsq(design, target.unsqueeze(1)).solution.squeeze(1) + residual = (design @ coeff - target).abs().max() + assert residual < 1e-3 * target.abs().max(), ( + f"{n_terms} terms cannot represent a degree-{n_terms - 1} polynomial " + f"(residual {residual:.3e})" + ) + + +@pytest.mark.unit +def test_scale_is_continuous_in_resolution(scaler): + """No bin-boundary jumps: reflections adjacent in ``s`` get adjacent scales.""" + scaler.calc_initial_scale(_fake_fcalc(scaler)) + with torch.no_grad(): + order = torch.argsort(scaler._s_half_sq) + log_k = scaler.iso_log_scale()[order] + ds = scaler._s_half_sq[order].diff() + jumps = log_k.diff().abs() + # Where two reflections sit at effectively the same resolution the scale must be + # effectively the same; a step model breaks exactly this at a bin edge. + coincident = ds < 1e-8 + assert coincident.any(), "fixture has no coincident-resolution reflections" + assert jumps[coincident].max() < 1e-5 + + +@pytest.mark.unit +def test_per_reflection_clamp_bounds_the_polynomial(scaler): + """A polynomial is unbounded at the ends of its range; the clamp is what stops a + single extreme reflection carrying an arbitrary scale.""" + scaler.calc_initial_scale(_fake_fcalc(scaler)) + with torch.no_grad(): + scaler.c_iso.fill_(50.0) + log_k = scaler.iso_log_scale() + assert log_k.max() <= 10.0 + 1e-6 + assert log_k.min() >= -10.0 - 1e-6 + + +@pytest.mark.unit +def test_seed_recovers_the_closed_form_scale_curve(scaler): + """``calc_initial_scale`` projects the per-bin closed-form ratio onto the basis, so + the fit starts from the curve a binned model would have started from.""" + fcalc = _fake_fcalc(scaler) + scaler.calc_initial_scale(fcalc) + fobs = scaler._data.get_corrected_data()[0] + amp = torch.abs(fcalc).to(fobs.dtype) + with torch.no_grad(): + log_k = scaler.iso_log_scale() + work = scaler._data.work.mask.to(torch.bool) + bins = scaler.bins.to(torch.int64) + checked = 0 + for b in range(scaler.nbins): + m = work & (bins == b) + if m.sum() < 50: + continue + closed_form = torch.log( + ((fobs[m] * amp[m]).sum() / (amp[m] ** 2).sum()).clamp(min=1e-6) + ) + assert abs(float(log_k[m].mean() - closed_form)) < 0.15 + checked += 1 + assert checked >= 5 + + +@pytest.mark.unit +def test_forward_applies_the_polynomial_scale(scaler): + """``forward`` must scale by ``exp(iso_log_scale())``, per reflection.""" + fcalc = _fake_fcalc(scaler) + scaler.calc_initial_scale(fcalc) + with torch.no_grad(): + scaled = scaler.forward(fcalc) + expected = torch.exp(scaler.iso_log_scale()) * fcalc + assert torch.allclose(torch.abs(scaled), torch.abs(expected), rtol=1e-4) + + +@pytest.mark.unit +def test_n_iso_coeff_survives_a_state_dict_round_trip(scaler): + from torchref.scaling.scaler import Scaler + + scaler.calc_initial_scale(_fake_fcalc(scaler)) + state = scaler.state_dict() + assert state["n_iso_coeff"] == scaler.n_iso_coeff + + fresh = Scaler(verbose=0) + fresh.set_data(scaler._data.module) + fresh.c_iso = torch.nn.Parameter(torch.zeros_like(scaler.c_iso)) + fresh.load_state_dict(state, strict=False) + assert fresh.n_iso_coeff == scaler.n_iso_coeff + assert torch.allclose(fresh.c_iso, scaler.c_iso) diff --git a/tests/unit/scaling/test_solvent_cache_invalidation.py b/tests/unit/scaling/test_solvent_cache_invalidation.py new file mode 100644 index 00000000..2a59e745 --- /dev/null +++ b/tests/unit/scaling/test_solvent_cache_invalidation.py @@ -0,0 +1,144 @@ +"""Rebuilding the solvent mask must drop the cached ``F_sol``. + +``ScalerBase.forward`` recomputes ``_f_sol_raw`` only when it is ``None``. A caller that +rebuilds the mask without clearing it leaves ``F_calc`` on the old mask -- which is what +``LBFGSRefinement.refine`` did for every macrocycle, so bulk solvent never followed the +coordinates. The two halves are one operation now; these tests hold them together. +""" + +import pytest +import torch + + +class _StubSolvent: + """Minimal stand-in for :class:`SolventModel`. + + ``get_rec_solvent`` returns a value derived from ``generation``, so "the cache is + stale" becomes an observable difference rather than an assertion about internals. + """ + + def __init__(self): + self.generation = 0 + self.n_rebuilds = 0 + + def update_solvent(self): + self.generation += 1 + self.n_rebuilds += 1 + + def get_rec_solvent(self, hkl): + return torch.full( + (hkl.shape[0],), float(self.generation), dtype=torch.complex64 + ) + + +@pytest.fixture +def scaler_with_stub(): + from torchref.scaling.scaler import Scaler + + scaler = Scaler() + stub = _StubSolvent() + scaler.solvent = stub + return scaler, stub + + +class TestUpdateSolventInvalidates: + @pytest.mark.unit + def test_rebuilds_mask_and_drops_cache(self, scaler_with_stub): + """One call must do both halves.""" + scaler, stub = scaler_with_stub + scaler._f_sol_raw = torch.ones(4, dtype=torch.complex64) + + scaler.update_solvent() + + assert stub.n_rebuilds == 1, "mask was not rebuilt" + assert scaler._f_sol_raw is None, "stale F_sol survived the mask rebuild" + + @pytest.mark.unit + def test_next_read_reflects_the_new_mask(self, scaler_with_stub): + """The point of invalidating: what a caller reads back actually changes. + + Without the invalidation this asserts equality with the *old* generation and fails. + """ + scaler, stub = scaler_with_stub + hkl = torch.zeros((4, 3)) + + scaler._f_sol_raw = stub.get_rec_solvent(hkl) # generation 0 + before = scaler._f_sol_raw.clone() + + scaler.update_solvent() # -> generation 1 + after = ( + scaler._f_sol_raw + if scaler._f_sol_raw is not None + else stub.get_rec_solvent(hkl) + ) + + assert not torch.allclose(after, before), ( + "F_sol did not change after the mask was rebuilt -- the cache is stale" + ) + assert torch.allclose(after, torch.full((4,), 1.0, dtype=torch.complex64)) + + @pytest.mark.unit + def test_noop_without_a_solvent_model(self): + """Callers should not have to guard; a scaler with no solvent must not raise.""" + from torchref.scaling.scaler import Scaler + + scaler = Scaler() + scaler.solvent = None + scaler._f_sol_raw = None + + scaler.update_solvent() # must not raise + + @pytest.mark.unit + def test_repeated_calls_keep_rebuilding(self, scaler_with_stub): + """Each macrocycle gets a fresh mask, not just the first.""" + scaler, stub = scaler_with_stub + for _ in range(3): + scaler._f_sol_raw = torch.ones(4, dtype=torch.complex64) + scaler.update_solvent() + assert stub.n_rebuilds == 3 + + +class TestSolventModelClearsItsOwnCache: + @pytest.mark.unit + def test_update_solvent_clears_the_hkl_cache(self, monkeypatch): + """``SolventModel._cache`` holds the FFT of the mask, so a new mask voids all of it.""" + from torchref.scaling.solvent import SolventModel + + solvent = SolventModel() + solvent._cache[("fake_key",)] = torch.ones(3, dtype=torch.complex64) + assert len(solvent._cache) == 1 # anti-vacuity: there is something to clear + + # The mask rebuild itself needs a model; only the cache reset is under test. + monkeypatch.setattr(solvent, "get_solvent_mask", lambda: None) + solvent.update_solvent() + + assert len(solvent._cache) == 0, "mask-derived cache survived a mask rebuild" + + +class TestRefinementDriversUseTheScalerLevelCall: + """The defect was a *caller* reaching past the scaler to ``solvent.update_solvent()``. + + Both drivers must go through the scaler, which is the only thing that owns + ``_f_sol_raw``. + """ + + @pytest.mark.unit + @pytest.mark.parametrize( + "module_name", + [ + "torchref.refinement.lbfgs_refinement", + "torchref.refinement.rigid_body_refinement", + ], + ) + def test_driver_does_not_bypass_the_scaler(self, module_name): + import importlib + import inspect + + module = importlib.import_module(module_name) + source = inspect.getsource(module) + + assert "solvent.update_solvent()" not in source, ( + f"{module_name} calls SolventModel.update_solvent directly; that rebuilds the " + "mask without dropping the scaler's cached F_sol. Use scaler.update_solvent()." + ) + assert "scaler.update_solvent()" in source diff --git a/torchref/.DS_Store b/torchref/.DS_Store deleted file mode 100644 index 75b0cb8d..00000000 Binary files a/torchref/.DS_Store and /dev/null differ diff --git a/torchref/__init__.py b/torchref/__init__.py index c5164527..5f580fd4 100644 --- a/torchref/__init__.py +++ b/torchref/__init__.py @@ -40,7 +40,7 @@ General utilities and debugging tools. """ -__version__ = "0.6.3" +__version__ = "0.6.4" import os diff --git a/torchref/base/direct_summation/anisotropic.py b/torchref/base/direct_summation/anisotropic.py index fb6318b0..8d676c2e 100644 --- a/torchref/base/direct_summation/anisotropic.py +++ b/torchref/base/direct_summation/anisotropic.py @@ -67,9 +67,8 @@ def aniso_structure_factor_torched( Returns ------- torch.Tensor - Complex structure factors of shape (N_reflections,). Dtype depends on - the path taken: complex derived from ``dtypes.float`` unbatched, but - ``complex128`` once ``max_memory_gb`` forces batching. + Complex structure factors of shape (N_reflections,), in ``dtypes.complex`` + whether or not ``max_memory_gb`` forces batching. """ xyz_expanded = spacegroup(xyz_fractional.T) # (3, N_atoms, n_ops) fractional_shape = xyz_expanded.shape @@ -141,15 +140,17 @@ def _aniso_sf_batched( ``xyz_flat`` is the symmetry-expanded coordinates flattened to (3, N_atoms * n_ops), ``fractional_shape`` its pre-flatten shape - (3, N_atoms, n_ops), ``U_matrix`` the expanded U as (3, 3, N_atoms). Output - is always ``complex128``, unlike the unbatched path. + (3, N_atoms, n_ops), ``U_matrix`` the expanded U as (3, 3, N_atoms). Output is + in ``dtypes.complex``, matching the unbatched path. """ n_refl = hkl.shape[0] n_atoms = fractional_shape[1] device = hkl.device - # Pre-allocate output tensor to avoid accumulating in list - sf_out = torch.zeros(n_refl, dtype=torch.complex128, device=device) + # Pre-allocate output tensor to avoid accumulating in list. The configured complex + # dtype, not a hardcoded complex128: MPS has neither float64 nor complex128, and + # forcing it here made the batched path disagree with the unbatched one. + sf_out = torch.zeros(n_refl, dtype=dtypes.complex, device=device) for start in range(0, n_refl, batch_size): end = min(start + batch_size, n_refl) diff --git a/torchref/base/direct_summation/isotropic.py b/torchref/base/direct_summation/isotropic.py index 303b02a7..4a9edc44 100644 --- a/torchref/base/direct_summation/isotropic.py +++ b/torchref/base/direct_summation/isotropic.py @@ -67,9 +67,8 @@ def iso_structure_factor_torched( Returns ------- torch.Tensor - Complex structure factors of shape (N_reflections,). Dtype depends on - the path taken: complex derived from ``dtypes.float`` unbatched, but - ``complex128`` once ``max_memory_gb`` forces batching. + Complex structure factors of shape (N_reflections,), in ``dtypes.complex`` + whether or not ``max_memory_gb`` forces batching. """ xyz_expanded = spacegroup(xyz_fractional.T) # (3, N_atoms, n_ops) fractional_shape = xyz_expanded.shape @@ -136,15 +135,17 @@ def _iso_sf_batched( ``xyz_flat`` is the symmetry-expanded coordinates flattened to (3, N_atoms * n_ops), ``fractional_shape`` its pre-flatten shape - (3, N_atoms, n_ops), ``adp_row`` the ADPs as (1, N_atoms). Output is always - ``complex128``, unlike the unbatched path. + (3, N_atoms, n_ops), ``adp_row`` the ADPs as (1, N_atoms). Output is in + ``dtypes.complex``, matching the unbatched path. """ n_refl = hkl.shape[0] n_atoms = fractional_shape[1] device = hkl.device - # Pre-allocate output tensor to avoid accumulating in list - sf_out = torch.zeros(n_refl, dtype=torch.complex128, device=device) + # Pre-allocate output tensor to avoid accumulating in list. The configured complex + # dtype, not a hardcoded complex128: MPS has neither float64 nor complex128, and + # forcing it here made the batched path disagree with the unbatched one. + sf_out = torch.zeros(n_refl, dtype=dtypes.complex, device=device) for start in range(0, n_refl, batch_size): end = min(start + batch_size, n_refl) diff --git a/torchref/cli/collection_difference_refine.py b/torchref/cli/collection_difference_refine.py index 7aad2a67..97a935be 100644 --- a/torchref/cli/collection_difference_refine.py +++ b/torchref/cli/collection_difference_refine.py @@ -794,8 +794,7 @@ def main(): ) # Update solvent masks and re-refine scaler jointly - scaler.update_all_solvent() - scaler.invalidate_solvent_cache() + scaler.update_solvent() scaler.refine_lbfgs_joint(verbose=(args.verbose > 1)) if args.verbose > 0: @@ -906,8 +905,8 @@ def _build_metadata(model, data, r_work, r_free): # Solvent model from CollectionScaler if hasattr(scaler, "solvent") and scaler.solvent is not None: sm = scaler.solvent - meta.solvent_model_ksol = float(torch.exp(sm.log_k_solvent).item()) - meta.solvent_model_bsol = float(sm.b_solvent.item()) + meta.solvent_model_ksol = float(sm.k_solvent().detach()) + meta.solvent_model_bsol = sm.b_solvent_equivalent(scaler._s_half_sq) # Cell and spacegroup if model.cell is not None: @@ -980,8 +979,8 @@ def _build_metadata(model, data, r_work, r_free): if hasattr(scaler, "solvent") and scaler.solvent is not None: sm = scaler.solvent - merged_meta.solvent_model_ksol = float(torch.exp(sm.log_k_solvent).item()) - merged_meta.solvent_model_bsol = float(sm.b_solvent.item()) + merged_meta.solvent_model_ksol = float(sm.k_solvent().detach()) + merged_meta.solvent_model_bsol = sm.b_solvent_equivalent(scaler._s_half_sq) ensemble_note = ( f"Mixed-state ensemble from TorchRef difference refinement. " diff --git a/torchref/cli/refine.py b/torchref/cli/refine.py index 043c133f..238db84c 100644 --- a/torchref/cli/refine.py +++ b/torchref/cli/refine.py @@ -141,14 +141,14 @@ def main(): type=str, default=DEFAULT_SCALE_TARGET, choices=list(SCALE_TARGETS), - help="Objective for the scaler's own L-BFGS scale fit (NOT the body target). The " - "choices are --xray-mode rows, evaluated by the same target classes the body uses; " - "only rows that do not centre on alpha are offered, because alpha is degenerate with " - "the scale being fitted. 'nll' (default) is the sigma_obs-weighted Gaussian: the " - "natural objective for a nuisance-magnitude fit, it avoids coupling the nuisance " - "layer to the model-error estimate, and it treats the body targets even-handedly. " - "'ml_noalpha' is the Read-MLF sigma_A likelihood; prefer it if the per-bin log_scale " - "collapses in weak shells, since its beta absorbs the mismatch instead.", + help=f"Objective for the scaler's own L-BFGS scale fit (NOT the body target). The " + f"choices are --xray-mode rows, evaluated by the same target classes the body uses; " + f"only rows that do not centre on alpha are offered, because alpha is degenerate " + f"with the scale being fitted. '{DEFAULT_SCALE_TARGET}' (default) is unit-weight " + f"least squares, weighting every reflection as R itself does. 'nll' is the " + f"sigma_obs-weighted Gaussian, which up-weights weak reflections. 'ml_noalpha' is " + f"the Read-MLF sigma_A likelihood; prefer it if the scale collapses in weak shells, " + f"since its beta absorbs the mismatch instead.", ) refine_group.add_argument( "--sigma-a-max", @@ -408,8 +408,8 @@ def main(): try: work_nll, test_nll = refinement.nll_xray() rd = refinement.reflection_data - # Signed HKL so |F_calc| matches what refinement optimized (anomalous mates). - fcalc = refinement.get_F_calc_scaled(rd.hkl_for_sf(), recalc=True) + # Same canonical-convention |F_calc| the refinement optimized. + fcalc = refinement.get_F_calc_scaled(recalc=True) # work/free accessor: scaled, validity-masked |F_obs| per subset; .select() # aligns the full-size |F_calc| onto the same subset. diff --git a/torchref/experimental/kinetic/refinement.py b/torchref/experimental/kinetic/refinement.py index 556ac175..94514c0c 100644 --- a/torchref/experimental/kinetic/refinement.py +++ b/torchref/experimental/kinetic/refinement.py @@ -379,8 +379,7 @@ def refine(self, macro_cycles: int = 5, niter: int = 10, max_iter: int = 50): self._lbfgs_loop(params, niter=niter, max_iter=max_iter) # Update solvent masks after structure changes - if hasattr(self.scaler, "update_all_solvent"): - self.scaler.update_all_solvent() + self.scaler.update_solvent() # Report R-factors through the shared source of truth. if self.verbose > 0: @@ -454,8 +453,7 @@ def refine_alternating( self.refine_structures(niter=niter_structures, max_iter=max_iter) # Update solvent masks after structure changes - if hasattr(self.scaler, "update_all_solvent"): - self.scaler.update_all_solvent() + self.scaler.update_solvent() # 2. Refine fractions self.refine_fractions(niter=niter_fractions, max_iter=max_iter) diff --git a/torchref/experimental/monolithic_refinement/density_scaler.py b/torchref/experimental/monolithic_refinement/density_scaler.py index 7d6ecf49..b0322c3d 100644 --- a/torchref/experimental/monolithic_refinement/density_scaler.py +++ b/torchref/experimental/monolithic_refinement/density_scaler.py @@ -9,12 +9,12 @@ ``DensityDerivedSolvent`` A thin ``nn.Module`` exposing the exact interface ``ScalerBase.forward`` expects from its ``solvent`` attribute (``get_rec_solvent`` / ``log_k_solvent`` - / ``b_solvent`` / ``optimize_phase``), backed by a ``DensitySolventModel``. + / falloff / ``optimize_phase``), backed by a ``DensitySolventModel``. Unlike the vdW-mask ``SolventModel`` (whose mask FFT is detached / static), ``get_rec_solvent`` here is **live** -- it stays in the autograd graph, so ``F_sol`` tracks atom moves and gradients flow ``rho -> xyz/adp``. The raw solvent SF carries only the density *shape* (``rho_s`` frozen at 1); the - scaler's ``k_sol`` is the refinable contrast and ``b_solvent`` the residual + scaler's ``k_sol`` is the refinable contrast and the falloff the residual damping -- identical scaling machinery to the mask. ``DensitySolventScaler`` @@ -30,7 +30,7 @@ solvent is rejected by the ML target (k_sol -> 0), and the only accepted regime is the sharp mask. Freezing ``rho0`` keeps the refinement stable and adds no solvent-shape DOF beyond the -mask's own ``k_sol`` + ``b_solvent``. +mask's own ``k_sol`` + falloff. """ import torch @@ -38,6 +38,7 @@ from torchref.config import get_default_device, get_float_dtype from torchref.scaling.scaler import Scaler +from torchref.scaling.solvent import SolventModel from torchref.experimental.monolithic_refinement.density_solvent import ( DensitySolventModel, ) @@ -59,9 +60,12 @@ class DensityDerivedSolvent(nn.Module): Occupancy mapping passed to :class:`DensitySolventModel`. refine_rho0 : bool, default False If True, leave ``rho0`` refinable (co-refined by the host optimizer). - k_solvent, b_solvent : float - Initial contrast / residual B (init at the mask defaults so the scaler - starts in the same basin and avoids the B=0 local-min trap). + k_solvent : float + Initial contrast (init at the mask default so the scaler starts in the same + basin). + d_half, n_exp : float + Initial solvent falloff, in the same parameterisation + :class:`~torchref.scaling.solvent.SolventModel` uses. """ def __init__( @@ -72,7 +76,8 @@ def __init__( occupancy="exp", refine_rho0=False, k_solvent=0.35, - b_solvent=46.0, + d_half=3.59, + n_exp=5.0, device=None, dtype=None, verbose=0, @@ -99,15 +104,28 @@ def __init__( self.log_k_solvent = nn.Parameter( torch.log(torch.tensor(k_solvent, dtype=dtype, device=device)) ) - self.b_solvent = nn.Parameter( - torch.tensor(b_solvent, dtype=dtype, device=device) + self.log_ss_half = nn.Parameter( + torch.log( + torch.tensor(1.0 / (4.0 * d_half**2), dtype=dtype, device=device) + ) ) + self.log_n_exp = nn.Parameter( + torch.log(torch.tensor(n_exp, dtype=dtype, device=device)) + ) + + # The falloff is the mask model's, borrowed unbound so the two solvents cannot + # drift apart: only the SHAPE of F_sol differs here, not how it is damped. + ss_half = SolventModel.ss_half + n_exp = SolventModel.n_exp + k_solvent = SolventModel.k_solvent + damping = SolventModel.damping + b_solvent_equivalent = SolventModel.b_solvent_equivalent def get_rec_solvent(self, hkl): """Raw (contrast-free) solvent SF, LIVE in the autograd graph. Not detached: ``F_sol`` follows the moving atoms so gradients reach - ``xyz``/``adp``. The scaler applies ``k_sol * exp(-B_sol s^2)`` on top. + ``xyz``/``adp``. The scaler applies the contrast and falloff on top. """ return self.density(hkl.to(torch.long)) @@ -129,6 +147,7 @@ def __init__( model=None, data=None, nbins: int = 20, + n_iso_coeff: int = 6, verbose: int = 1, device=None, *, @@ -146,7 +165,8 @@ def __init__( refine_rho0=refine_rho0, ) super().__init__( - model=model, data=data, nbins=nbins, verbose=verbose, device=device + model=model, data=data, nbins=nbins, n_iso_coeff=n_iso_coeff, + verbose=verbose, device=device ) def setup_solvent(self): diff --git a/torchref/io/cif_readers.py b/torchref/io/cif_readers.py index 7642b81c..44d1b9e5 100644 --- a/torchref/io/cif_readers.py +++ b/torchref/io/cif_readers.py @@ -14,6 +14,14 @@ import numpy as np import pandas as pd +#: Column holding the ``data_`` block a loop row was read from. Added only when +#: ``parse_all_blocks`` is set, because that is the only mode in which rows from +#: different blocks share a category. Dictionaries whose loops carry no +#: ``comp_id`` still have to be split per compound, and the block name is the +#: only thing that can do it. Stripped again by +#: :meth:`RestraintCIFReader._filter_by_comp`, so it never reaches a caller. +_SOURCE_BLOCK_COLUMN = "_source_block" + class CIFReader: """ @@ -58,6 +66,7 @@ def __init__( self.parse_all_blocks = parse_all_blocks self.available_blocks = [] self.verbose = 0 + self._current_block = None if filepath: self.load(filepath) @@ -85,7 +94,7 @@ def _parse(self, content: str): """ lines = content.split("\n") i = 0 - current_block = None + self._current_block = None target_block_found = False # First pass: find all data blocks @@ -123,7 +132,7 @@ def _parse(self, content: str): # Check for data block if line.startswith("data_"): block_name = line[5:].strip() # Remove 'data_' prefix - current_block = block_name + self._current_block = block_name if parse_all: # Continue parsing - don't skip any blocks @@ -251,10 +260,33 @@ def _parse_loop(self, lines: List[str], start_idx: int) -> int: if columns: category = self._extract_category(columns[0]) if category: - self.data[category] = df + self.data[category] = self._merge_category(category, df) return i + def _merge_category(self, category: str, df: pd.DataFrame) -> pd.DataFrame: + """Combine ``df`` with anything already stored under ``category``. + + Only relevant when ``parse_all_blocks`` is set: a multi-compound restraint + dictionary repeats the same category (``chem_comp_bond``, ...) once per + ``data_comp_*`` block, and replacing rather than appending would keep only + the block that happens to come last. Rows are tagged with their source + block so they can be split apart again even when the loop itself carries + no ``comp_id`` column. + + Loops of one category with differing columns are aligned by name and + NaN-filled; the surplus columns belong to other compounds and are removed + by :meth:`RestraintCIFReader._filter_by_comp` before standardisation. + """ + if not self.parse_all_blocks: + return df + + df[_SOURCE_BLOCK_COLUMN] = self._current_block + previous = self.data.get(category) + if isinstance(previous, pd.DataFrame): + return pd.concat([previous, df], ignore_index=True) + return df + def _parse_keyvalue(self, lines: List[str], start_idx: int) -> int: """Parse one key-value pair; returns the next line index.""" line = lines[start_idx].strip() @@ -1683,15 +1715,27 @@ class RestraintCIFReader: bond_df = comp_data['ALA']['bonds'] """ - def __init__(self, filepath: str): - """Load the restraint dictionary at ``filepath`` immediately.""" + def __init__(self, filepath: str, verbose: int = 0): + """Load the restraint dictionary at ``filepath`` immediately. + + ``verbose`` above 0 reports a dictionary that defines more than one + compound, which is otherwise indistinguishable from a single-compound one + at the call site. + """ self.filepath = Path(filepath) - # Use parse_all_blocks=True because restraint files often have multiple blocks - # (e.g., data_comp_list and data_comp_PRO) + self.verbose = verbose + # Every data block is read, not just the first: a dictionary may define + # several compounds, each in its own ``data_comp_`` block. self.cif = CIFReader(filepath, parse_all_blocks=True) self.compounds = self._extract_compounds() self._validate() + if self.verbose > 0 and len(self.compounds) > 1: + print( + f" {self.filepath.name}: {len(self.compounds)} compounds " + f"({', '.join(self.compounds)})" + ) + def _extract_compounds(self) -> List[str]: """Compound IDs present in the file, e.g. ``['ALA']``.""" compounds = [] @@ -1745,7 +1789,19 @@ def _extract_compounds(self) -> List[str]: if compounds: break - return compounds + # Last resort before the filename stem: the ``data_comp_`` block names. + # A dictionary can omit both ``comp_list`` and the per-row ``comp_id`` + # columns, and then the block name is the only record of what it defines. + if not compounds: + compounds = [ + block[len("comp_") :] + for block in self.cif.available_blocks + if block.startswith("comp_") and block != "comp_list" + ] + + # A compound may be named by both the header and its own data rows, and + # ``get_all_restraints`` would then build it twice. + return list(dict.fromkeys(c for c in compounds if c)) def _validate(self): """ @@ -2118,9 +2174,18 @@ def _standardize_atoms(self, df: pd.DataFrame) -> pd.DataFrame: return result def _filter_by_comp(self, df: pd.DataFrame, comp_id: str) -> pd.DataFrame: - """Rows of ``df`` belonging to ``comp_id``.""" + """Rows of ``df`` belonging to ``comp_id``. + + The index is reset because the caller assembles its result column by + column: :meth:`_extract_col` preserves this frame's index for a column it + finds but returns a fresh ``RangeIndex`` for one it does not, so a + non-zero-based index makes those two disagree and pandas aligns the + mismatch away to NaN -- dropping values that are present. Rows only reach + a non-zero index once several blocks are concatenated, i.e. exactly on the + multi-compound dictionaries this reader now supports. + """ if df.empty: - return df + return df.drop(columns=[_SOURCE_BLOCK_COLUMN], errors="ignore") # Try different possible column names for compound ID # Include all naming conventions: monomer library, eLBOW/phenix, short forms @@ -2136,12 +2201,27 @@ def _filter_by_comp(self, df: pd.DataFrame, comp_id: str) -> pd.DataFrame: "id", ] + selected = None for col in id_cols: if col in df.columns: - return df[df[col] == comp_id].copy() + selected = df[df[col] == comp_id] + break + + # No comp_id column: fall back to the block the rows were read from. + # Dictionaries from eLBOW/Grade often omit comp_id, and without this the + # compounds in a multi-block file would be indistinguishable. + if selected is None and _SOURCE_BLOCK_COLUMN in df.columns: + selected = df[df[_SOURCE_BLOCK_COLUMN].isin([f"comp_{comp_id}", comp_id])] - # If no comp_id column, assume all rows belong to this compound - return df.copy() + # Single-compound file with no comp_id anywhere: every row is its own. + if selected is None: + selected = df + + return ( + selected.drop(columns=[_SOURCE_BLOCK_COLUMN], errors="ignore") + .reset_index(drop=True) + .copy() + ) def get_bond_restraints(self, comp_id: str) -> pd.DataFrame: """ diff --git a/torchref/io/datasets/reflection_data.py b/torchref/io/datasets/reflection_data.py index 1e126553..fd62273b 100644 --- a/torchref/io/datasets/reflection_data.py +++ b/torchref/io/datasets/reflection_data.py @@ -51,7 +51,7 @@ class _ReflectionSubset: model-computed array (e.g. ``F_calc``) to the same subset:: F_obs = data.work.F # corrected amplitudes, work set only - F_calc = data.work.select(scaler(model(data.hkl_for_sf()))) + F_calc = data.work.select(scaler(data.structure_factors(model))) """ __slots__ = ("_parent", "_kind") @@ -549,13 +549,35 @@ def _canonicalize_in_place(self) -> None: # self.hkl. hkl_anomalous carries the SIGNED index used for # structure-factor evaluation -- canonical for the (+) member, negated # for the conjugated (-) mate -- so the model yields a genuine Bijvoet - # difference. See ReflectionData.hkl_for_sf. + # difference. See ReflectionData.structure_factors. self.friedel_flags = friedel_flags self.hkl_anomalous = torch.where( friedel_flags.unsqueeze(-1), -self.hkl, self.hkl ) - def hkl_for_sf(self) -> torch.Tensor: + n_flipped = int(friedel_flags.sum()) + if n_flipped: + print( + f" Reindexed {n_flipped}/{len(self.hkl)} reflections to the " + f"CCP4 ASU (output is written on that index, not the input one)." + ) + # A row needing conjugation to reach the ASU does NOT by itself mean + # the data are Bijvoet-unmerged: a merged dataset indexed in another + # convention flags rows while carrying no mate at all. Real mates + # show up as one canonical index holding both a flagged and an + # unflagged row. Either this or the reader's (+)/(-) columns + # declaring unmerged is enough. + inverse, n_groups = self.asu_group_indices() + has_mates = bool( + ( + self._group_any(friedel_flags, inverse, n_groups) + & self._group_any(~friedel_flags, inverse, n_groups) + ).any() + ) + if has_mates: + self.friedel_merged = False + + def _hkl_for_sf(self) -> torch.Tensor: """Signed Miller indices for structure-factor evaluation. Returns ``hkl_anomalous`` when present so the two members of a Bijvoet @@ -564,6 +586,12 @@ def hkl_for_sf(self) -> torch.Tensor: ``|F_calc|`` under anomalous scattering. Falls back to the canonical :attr:`hkl` when anomalous bookkeeping is unavailable (e.g. empty init). + These indices are a model *input* only. A structure factor evaluated + here is in the signed convention, and pairing its phase with :attr:`hkl` + negates that phase wherever :attr:`friedel_flags` is set. Convert with + :meth:`conjugate_friedel` first, or use :meth:`structure_factors`, which + does both and is the supported entry point. + Returns ------- torch.Tensor @@ -573,6 +601,62 @@ def hkl_for_sf(self) -> torch.Tensor: return self.hkl_anomalous return self.hkl + def conjugate_friedel(self, fcalc: torch.Tensor) -> torch.Tensor: + """Move complex structure factors between the signed and canonical index. + + Rows flagged in :attr:`friedel_flags` are evaluated at ``-h`` by + :meth:`_hkl_for_sf` while :attr:`hkl` holds ``+h``; ``F(-h)`` is the + conjugate of ``F(h)`` up to the anomalous ``f''`` term. Conjugating + exactly those rows re-expresses the array on the other index. The + operation is its own inverse, so it converts in both directions. + + Amplitudes are unaffected -- only phases move. + + Parameters + ---------- + fcalc : torch.Tensor + Complex structure factors of shape (N,). + + Returns + ------- + torch.Tensor + ``fcalc`` with the Friedel-flagged rows conjugated, or unchanged + when no Friedel bookkeeping is present. + """ + if self.friedel_flags is None: + return fcalc + return torch.where(self.friedel_flags, fcalc.conj(), fcalc) + + def structure_factors( + self, model, recalc: bool = False, cached: bool = True + ) -> torch.Tensor: + """Complex ``F_calc`` from ``model``, on the canonical ASU index. + + Evaluates the model at the signed indices so Bijvoet mates get distinct + ``|F_calc|``, then returns the result on :attr:`hkl` -- the index this + dataset writes as ``H,K,L``. Structure factors are in this convention + everywhere in TorchRef; the signed index does not escape this method. + + Parameters + ---------- + model : ModelFT + Model to evaluate. + recalc : bool, optional + Force recomputation rather than reusing the cached SF. Default False. + cached : bool, optional + True (default) goes through the model's forward cache. False calls + ``model.forward`` directly, leaving the cache untouched. + + Returns + ------- + torch.Tensor + Complex structure factors of shape (N,), row-aligned with + :attr:`hkl`. + """ + hkl = self._hkl_for_sf() + fcalc = model(hkl, recalc=recalc) if cached else model.forward(hkl) + return self.conjugate_friedel(fcalc) + def asu_group_indices(self) -> Tuple[torch.Tensor, int]: """Group rows that describe the same unique reflection. @@ -855,9 +939,10 @@ def from_tensors( Verbosity level. Default is 1. friedel_merged : bool, optional False means ``hkl`` holds explicit Bijvoet pairs (both ``+h`` and - ``-h``), which enables the model's f'' term downstream. If None, - inferred after canonicalization from whether any ``-h`` mate had to - be conjugated to reach the ASU. + ``-h``), which enables the model's f'' term downstream. Default + True. Canonicalization overrides it to False when it finds real + mates, so passing True is a statement about the input rather than + the last word. detach : bool, optional True (default) stores constant observations, dropping the caller's autograd graph; False keeps it so gradients reach whatever produced @@ -900,6 +985,10 @@ def _prep(t: torch.Tensor) -> torch.Tensor: device=data.device, dtype=torch.bool ) + # Set before canonicalization, which is what detects real Bijvoet mates + # and downgrades this to False -- the same seam load() goes through. + data.friedel_merged = True if friedel_merged is None else bool(friedel_merged) + data._post_load_cleanup() # As in load(): generate after canonicalization so the draw can group @@ -907,16 +996,6 @@ def _prep(t: torch.Tensor) -> torch.Tensor: if data.rfree_flags is None: data._generate_rfree_flags() - # Resolve merge state. Explicit arg wins; otherwise infer from whether - # canonicalization had to conjugate any Friedel mates (i.e. -h rows were - # supplied), which mirrors the reader's stacked-input detection. - if friedel_merged is None: - has_mates = data.friedel_flags is not None and bool( - data.friedel_flags.any() - ) - data.friedel_merged = not has_mates - else: - data.friedel_merged = bool(friedel_merged) return data def load_mtz( @@ -2530,12 +2609,12 @@ def _build_anomalous_dataframe( Parameters ---------- fcalc : torch.Tensor, optional - Complex per-row structure factors evaluated at the *signed* HKL - (``hkl_for_sf``), row-aligned with :attr:`hkl`. If None, only the - observation columns (``F-obs``, ``F-obs(+/-)``, ``SIGF-obs(+/-)``, - R-free) are written -- the model-derived columns (``F-model``, - ``PHIF-model``, display maps and ``ANOM``/``PANOM``, which need the - model phase) are omitted. + Complex per-row structure factors in the canonical-ASU convention, + row-aligned with :attr:`hkl` (see :meth:`structure_factors`). If + None, only the observation columns (``F-obs``, ``F-obs(+/-)``, + ``SIGF-obs(+/-)``, R-free) are written -- the model-derived columns + (``F-model``, ``PHIF-model``, display maps and ``ANOM``/``PANOM``, + which need the model phase) are omitted. Returns ------- @@ -2597,7 +2676,12 @@ def _build_anomalous_dataframe( if has_model: fc = fcalc.detach().cpu().numpy() Fc_amp = np.abs(fc) - Fc_ph = np.angle(fc, deg=True) + # The (+)/(-) phase columns describe each mate at its own index, so + # they read the signed convention. conjugate_friedel is its own + # inverse, so it recovers that from the canonical input. + Fc_ph = np.angle( + self.conjugate_friedel(fcalc).detach().cpu().numpy(), deg=True + ) F = self.F.detach().cpu().numpy() Fsig = self.F_sigma.detach().cpu().numpy() if self.F_sigma is not None else None rfree = ( @@ -2651,12 +2735,12 @@ def mirror_centric(plus, minus): Fmod_p_out, Fmod_m_out = mirror_centric(Fmod_p, Fmod_m) Phi_p_out, Phi_m_out = mirror_centric(Phi_p, Phi_m) - # ASU representative structure factor: the + member, else the - # conjugate of the - member. + # ASU representative structure factor: the + member, else the - + # member. Both rows are already on the canonical index. fc_disp = np.full(M, np.nan, dtype=complex) fc_disp[has_plus] = fc[pi][has_plus] only_minus = has_minus & ~has_plus - fc_disp[only_minus] = np.conj(fc[mi])[only_minus] + fc_disp[only_minus] = fc[mi][only_minus] Fc_disp_amp = np.abs(fc_disp) ph_disp = np.angle(fc_disp, deg=True) @@ -2732,8 +2816,10 @@ def write_mtz( fname : str Output MTZ filename. fcalc : torch.Tensor, optional - Complex calculated structure factors of shape (N,). - If provided, computes phases and map coefficients. + Complex calculated structure factors of shape (N,), in the + canonical-ASU convention and row-aligned with :attr:`hkl` -- as + returned by :meth:`structure_factors`. If provided, computes phases + and map coefficients. model_ft : ModelFT, optional ModelFT object to compute fcalc if not provided. anomalous : bool, optional @@ -2764,11 +2850,19 @@ def write_mtz( if anomalous is None: anomalous = not self.friedel_merged + # One fallback for both layouts, so ``fcalc`` means the same thing + # whether the caller supplied it or it was derived here. cached=False + # keeps a no-grad write from leaving a detached tensor in the model's + # forward cache. + if fcalc is None and model_ft is not None: + fcalc = self.structure_factors(model_ft, cached=False) + if fcalc is not None and fcalc.shape[0] != len(self.hkl): + raise ValueError( + f"fcalc has {fcalc.shape[0]} rows but this dataset has " + f"{len(self.hkl)}; it must be row-aligned with hkl." + ) + if anomalous: - # Signed HKL preserves the anomalous/Bijvoet difference (see - # hkl_for_sf) so the two mates get distinct F-model. - if fcalc is None and model_ft is not None: - fcalc = model_ft.forward(self.hkl_for_sf()) df = self._build_anomalous_dataframe(fcalc) write(df, self.cell.data, self.spacegroup, fname) if self.verbose > 0: @@ -2817,9 +2911,6 @@ def write_mtz( val_np = self.validation_flags.detach().cpu().numpy() data_dict["Validation_flag"] = (val_np != 0).astype(int) - # Compute fcalc if model_ft is provided but fcalc is not - if fcalc is None and model_ft is not None: - fcalc = model_ft.forward(self.hkl) mask = self.masks().detach().cpu().numpy() # Add map coefficients if fcalc is provided if fcalc is not None: @@ -3396,7 +3487,7 @@ def _aggregate_any(tensor): # Invalidate derived-from-HKL fields (recomputed lazily for the new ASU). # hkl_anomalous / friedel_flags are left unset: the merged ASU is - # Friedel-merged, so hkl_for_sf() correctly falls back to hkl. + # Friedel-merged, so _hkl_for_sf() correctly falls back to hkl. reduced.bin_indices = None reduced._centric_flags = None @@ -3456,7 +3547,7 @@ def canonicalize(self, include_friedel: bool = True) -> "ReflectionData": ) # Record anomalous bookkeeping for the canonical result (the stale values - # carried over by __select__ are recomputed here). See hkl_for_sf. + # carried over by __select__ are recomputed here). See _hkl_for_sf. result.friedel_flags = friedel_flags result.hkl_anomalous = torch.where( friedel_flags.unsqueeze(-1), -canonical_hkl, canonical_hkl diff --git a/torchref/io/metadata.py b/torchref/io/metadata.py index fc425587..224ef4a1 100644 --- a/torchref/io/metadata.py +++ b/torchref/io/metadata.py @@ -41,7 +41,7 @@ class RefinementMetadata: n_atoms_total, n_atoms_protein, n_atoms_solvent : int, optional Model atom counts. solvent_model_ksol, solvent_model_bsol : float, optional - Bulk-solvent model parameters. + Bulk-solvent scale, and the equivalent single ``B`` for the fitted falloff. cell, spacegroup Unit cell ``[a, b, c, alpha, beta, gamma]`` and space-group name. title, authors @@ -225,16 +225,18 @@ def from_refinement(cls, refinement) -> RefinementMetadata: pass # --- Solvent model parameters --- - try: - scaler = refinement.scaler - if hasattr(scaler, "solvent_model") and scaler.solvent_model is not None: - sm = scaler.solvent_model - meta.solvent_model_ksol = float( - torch.exp(sm.log_k_solvent).item() - ) - meta.solvent_model_bsol = float(sm.b_solvent.item()) - except Exception: - pass + # PDB REMARK 3 and mmCIF carry k_sol and a single solvent B; the fitted falloff + # ``k_sol exp(-ln2 (ss/ss_half)^n)`` has no B, so the reported one is back-fitted + # from the curve over this dataset's own reflections. + scaler = getattr(refinement, "scaler", None) + sm = getattr(scaler, "solvent", None) + if sm is not None: + try: + meta.solvent_model_ksol = float(sm.k_solvent().detach()) + meta.solvent_model_bsol = sm.b_solvent_equivalent(scaler._s_half_sq) + except (AttributeError, RuntimeError, ValueError) as exc: + if getattr(refinement, "verbose", 0) > 0: + print(f"Could not record solvent parameters: {exc}") # --- Cell and spacegroup --- try: diff --git a/torchref/refinement/base_refinement.py b/torchref/refinement/base_refinement.py index a5c419d5..4eaf78e2 100644 --- a/torchref/refinement/base_refinement.py +++ b/torchref/refinement/base_refinement.py @@ -102,6 +102,7 @@ def __init__( max_res: float = None, device: Optional[torch.device] = None, nbins: int = 10, + n_iso_coeff: int = 6, column_names: Optional[Dict[str, str]] = None, wavelength: Optional[float] = 1.0, anomalous_threshold: float = 0.5, @@ -134,7 +135,9 @@ def __init__( device : torch.device, optional Computation device. Defaults to the configured default device. nbins : int, optional - Number of resolution bins for the scaler. Default 10. + Number of resolution bins used to seed the scaler's scale. Default 10. + n_iso_coeff : int, optional + Number of Chebyshev terms in the scaler's isotropic scale. Default 6. column_names : dict, optional Mapping of logical column roles to MTZ column labels. wavelength : float, optional @@ -177,6 +180,7 @@ def __init__( self.history = dict() self.max_res = max_res self.nbins = nbins + self.n_iso_coeff = n_iso_coeff self.lr = 1e-3 # Wavelength drives f'/f'' anomalous scattering corrections in ModelFT. # Default 1.0 preserves prior behavior; set to the experimental wavelength @@ -231,7 +235,8 @@ def __init__( anomalous_threshold=self.anomalous_threshold, ) self.scaler = Scaler( - verbose=self.verbose, device=self.device, nbins=self.nbins + verbose=self.verbose, device=self.device, nbins=self.nbins, + n_iso_coeff=self.n_iso_coeff, ) # Restraints are now lazy-loaded via model.restraints property self.weighter = None @@ -489,7 +494,7 @@ def refine_scaler(self): in-run R-factor is computed from is the one an external 0-cycle score would produce. Warm: the existing scale is the starting point and carries across macrocycles. For a - cold start -- fresh ``log_scale``, rebuilt solvent and anisotropy -- call + cold start -- fresh ``c_iso``, rebuilt solvent and anisotropy -- call :meth:`get_scales`. The objective is ``self.scale_target``, not the body target: scaling is a @@ -518,7 +523,7 @@ def get_scales(self): """Cold-start the scaler against the current model: ``initialize()`` then :meth:`refine_scaler`. - ``initialize()`` *replaces* ``log_scale`` with a fresh parameter and rebuilds the + ``initialize()`` *replaces* ``c_iso`` with a fresh parameter and rebuilds the solvent and anisotropy terms, so this discards a refined scale. Use it at construction, when the model has been swapped, or for a one-shot 0-cycle score; inside a macrocycle loop call :meth:`refine_scaler` instead. @@ -533,12 +538,14 @@ def get_scales(self): def setup_scaler(self): """Construct ``self.scaler`` from ``self._scaler_class`` (default - :class:`Scaler`), wired to the current model, data, ``nbins`` and device.""" + :class:`Scaler`), wired to the current model, data, ``nbins``, + ``n_iso_coeff`` and device.""" cls = getattr(self, "_scaler_class", None) or Scaler self.scaler = cls( self.model, self.reflection_data, nbins=self.nbins, + n_iso_coeff=self.n_iso_coeff, verbose=self.verbose, device=self.device, ) @@ -615,17 +622,14 @@ def get_fcalc(self, hkl=None, recalc=False): Parameters ---------- hkl : array_like, optional - Reflection indices. None uses ``reflection_data.hkl_for_sf()`` -- signed - HKL, so Bijvoet mates at +h/-h get distinct ``|F_calc|`` under anomalous - scattering (falls back to canonical hkl). + Reflection indices. None evaluates on the data's own reflections via + ``reflection_data.structure_factors``, returning the canonical-ASU + convention. An explicit ``hkl`` is used as given. recalc : bool, optional Force recomputation rather than reusing the cached SF. """ if hkl is None: - # Signed HKL so Bijvoet mates (which share a canonical ASU index) - # are evaluated at +h/-h and get distinct |F_calc| under anomalous - # scattering. Falls back to canonical hkl when unavailable. - hkl = self.reflection_data.hkl_for_sf() + return self.reflection_data.structure_factors(self.model, recalc=recalc) return self.model(hkl, recalc=recalc) def get_fcalc_scaled(self, hkl=None, recalc=False): @@ -689,8 +693,7 @@ def _create_loss_state(self) -> LossState: # Register ADP targets state.register_targets(self.adp_target) # Scaler regularization targets require the scaler to actually have - # the regularized parameters. Solvent-only scalers (rigid-body - # ls_wunit_k1) delete U and freeze log_scale. + # the regularized parameters. if self.scaler is not None: n_ref = int(self.reflection_data.hkl.shape[0]) if hasattr(self.scaler, "U"): @@ -698,8 +701,8 @@ def _create_loss_state(self) -> LossState: "adp/scaler_U", ScalerURegularizationTarget(self.scaler, n_reflections=n_ref), ) - if (hasattr(self.scaler, "log_scale") - and self.scaler.log_scale.requires_grad): + if (hasattr(self.scaler, "c_iso") + and self.scaler.c_iso.requires_grad): state.register_target( "adp/scaler_log_scale", ScalerLogScaleTrendTarget(self.scaler, n_reflections=n_ref), @@ -825,10 +828,9 @@ def write_out_mtz(self, out_mtz_path="refined_output.mtz", anomalous=None): pairs (``reflection_data.friedel_merged`` is False). """ with torch.no_grad(): - # Signed HKL so the per-row fcalc carries the anomalous (Bijvoet) - # difference; write_mtz consumes it row-aligned with reflection_data. - hkl = self.reflection_data.hkl_for_sf() - fcalc = self.scaler(self.get_fcalc(hkl), use_mask=False) + # Canonical-ASU convention, row-aligned with reflection_data.hkl -- + # the index write_mtz emits as H,K,L. + fcalc = self.scaler(self.get_fcalc(), use_mask=False) self.reflection_data.write_mtz(out_mtz_path, fcalc, anomalous=anomalous) def collect_deposition_metadata(self, metadata=None): @@ -994,6 +996,7 @@ def extract_submodule_state(state_dict: dict, prefix: str) -> dict: instance.history = {} instance.max_res = model_state.get("_metadata_max_res", None) instance.nbins = 10 + instance.n_iso_coeff = 6 instance.lr = 1e-3 instance.effective_weights = {} diff --git a/torchref/refinement/lbfgs_refinement.py b/torchref/refinement/lbfgs_refinement.py index b230b3c0..465b39c9 100644 --- a/torchref/refinement/lbfgs_refinement.py +++ b/torchref/refinement/lbfgs_refinement.py @@ -172,7 +172,7 @@ def refine_rigid_body( def refine_xyz(self): """LBFGS over the ``xyz`` body parameters; returns the LossState with history. - Scaler parameters (``log_scale``, ``U``, solvent) join this call only when + Scaler parameters (``c_iso``, ``U``, solvent) join this call only when ``corefine_scaler`` is True; by default they are fixed here and updated by :meth:`refine_scaler`. """ @@ -282,8 +282,8 @@ def refine(self, macro_cycles=5): before_scaling = self.collect_metrics() cycle_dict["before_scaling"] = before_scaling - if getattr(self.scaler, "solvent", None) is not None: - self.scaler.solvent.update_solvent() + if self.scaler is not None: + self.scaler.update_solvent() # Before the `after_scaling` metrics below, so that label describes this cycle's # scaler rather than the previous one's. self.refine_scaler() diff --git a/torchref/refinement/rigid_body_refinement.py b/torchref/refinement/rigid_body_refinement.py index 4ed9db5a..70bb8d30 100644 --- a/torchref/refinement/rigid_body_refinement.py +++ b/torchref/refinement/rigid_body_refinement.py @@ -153,6 +153,11 @@ def _rebind_for_data(self, data, model=None, xray_mode=None): ref.scaler = Scaler( model, data, nbins=1 if xray_mode == "ls_wunit_k1" else getattr(ref, "nbins", 20), + # T_0 == 1, so a single coefficient IS one global K. ``ls_wunit_k1`` owns its + # own closed-form scale, and any further isotropic freedom here double-scales + # against it -- silently, since both fits succeed. + n_iso_coeff=1 if xray_mode == "ls_wunit_k1" else getattr( + ref, "n_iso_coeff", 6), verbose=ref.verbose, device=ref.device, ) @@ -208,7 +213,8 @@ def _run_one_cutoff(self, d_min: float): use_inner_cycles = ( ref.scaler is not None and getattr(ref.scaler, "solvent", None) is not None - and ref.scaler.log_scale.requires_grad is False + and getattr(ref.scaler, "c_iso", None) is not None + and ref.scaler.c_iso.requires_grad is False ) if use_inner_cycles: @@ -265,7 +271,7 @@ def _run_inner_cycles(self, d_min, state, rigid_params, n_inner: int = 5): # Build the solvent parameter list — only the ones that are # actually refinable. solvent_params = [] - for name in ("log_k_solvent", "b_solvent"): + for name in ("log_k_solvent", "log_ss_half", "log_n_exp"): p = getattr(solvent, name, None) if isinstance(p, torch.nn.Parameter) and p.requires_grad: solvent_params.append(p) @@ -280,8 +286,7 @@ def _run_inner_cycles(self, d_min, state, rigid_params, n_inner: int = 5): for inner in range(n_inner): # (a) Refresh the bulk-solvent mask at current positions. - solvent.update_solvent() - ref.scaler._f_sol_raw = None + ref.scaler.update_solvent() rigid_model.reset_cache() # (b) Refit solvent params (k_sol, B_sol[, phase]) against F_obs diff --git a/torchref/refinement/targets/adp/scaler_log_scale.py b/torchref/refinement/targets/adp/scaler_log_scale.py index 1d358e08..4a972c3e 100644 --- a/torchref/refinement/targets/adp/scaler_log_scale.py +++ b/torchref/refinement/targets/adp/scaler_log_scale.py @@ -16,24 +16,29 @@ class ScalerLogScaleTrendTarget(Target): """ - Pin out the Debye-Waller-like trend in the per-bin ``log_scale``. + Pin out the Debye-Waller-like trend in the isotropic scale. - Per-bin scales exist to absorb **localized** data-quality issues — - an outlier bin, a slightly mis-merged shell. They are *not* supposed + The isotropic scale exists to absorb **localized** data-quality issues — + an outlier shell, a slightly mis-merged region. It is *not* supposed to absorb the global resolution-dependent attenuation envelope; that - is what atomic B-factors are for. A ``log_scale[i] ≈ a + b·s²[i]`` + is what atomic B-factors are for. A ``log k_iso(s) ≈ a + b·s²`` structure with nonzero ``b`` is exactly a B-factor masquerading as a - per-bin scale: it shifts ``B_eff = B_atom − 4·b``, letting atoms drift + scale: it shifts ``B_eff = B_atom − 4·b``, letting atoms drift broader or sharper while the overall ``F_scaled`` amplitudes stay unchanged. - The target fits the least-squares slope of ``log_scale`` against the - bin-mean ``|s|²`` and penalizes ``slope²``. The intercept ``a`` (the - overall scale) is free. Residuals off the fit line are also free — - those encode the outlier absorption the scales are *supposed* to do. + The target fits the least-squares slope of the per-reflection log scale + against ``|s|²`` and penalizes ``slope²``. The intercept ``a`` (the + overall scale) is free. Curvature off the fit line is also free — + that encodes the outlier absorption the scale is *supposed* to do. - Penalty ``slope² · N_ref / nbins`` — the ``/ nbins`` matches how xray - gradient on a single ``log_scale[i]`` scales; the ``N_ref`` factor + Because the log scale is linear in ``c_iso``, so is its least-squares + slope: precomputing ``w = (x̃ᵀ·design) / (x̃ᵀ·x̃)`` once makes + ``slope = w·c_iso`` exact and O(n_coeff), with no regression at + evaluation time. + + Penalty ``slope² · N_ref / nbins`` — the ``/ nbins`` matches how the xray + gradient on a single scale degree of freedom scales; the ``N_ref`` factor brings the total into xray's order of magnitude. """ @@ -49,36 +54,25 @@ def __init__( object.__setattr__(self, "_scaler", scaler) with torch.no_grad(): - s_sq = (scaler.s ** 2).sum(dim=1) - bins = scaler.bins.to(torch.int64) - nbins = int(scaler.nbins) - bin_s_sq = torch.zeros(nbins, device=scaler.s.device, dtype=s_sq.dtype) - bin_counts = torch.zeros_like(bin_s_sq) - bin_s_sq.scatter_add_(0, bins, s_sq) - bin_counts.scatter_add_(0, bins, torch.ones_like(s_sq)) - bin_mean_s_sq = bin_s_sq / bin_counts.clamp(min=1.0) - valid = bin_counts > 0 - - s_centers = bin_mean_s_sq[valid] - x = s_centers - s_centers.mean() - x_var = (x * x).sum().clamp(min=1e-12) - - self.register_buffer("_valid_mask", valid) - self.register_buffer("_x_centered", x) - self.register_buffer("_x_var", x_var) - self.register_buffer("_s_centers", s_centers) - self._nbins = int(valid.sum().item()) + # |s|**2, NOT the scaler's _s_half_sq: B_equiv = -4*slope is defined against + # |s|**2, and (sin(theta)/lambda)**2 is a factor of 4 smaller. + s_sq = (scaler.s**2).sum(dim=1) + design = scaler._iso_design.to(s_sq.dtype) + x = s_sq - s_sq.mean() + x_var = (x * x).sum().clamp(min=1e-12) + w = (x @ design) / x_var + + self.register_buffer("_slope_weights", w) + self._nbins = int(scaler.nbins) self._scale = float(n_reflections) / max(self._nbins, 1) def _slope(self) -> torch.Tensor: - log_scale = self._scaler.log_scale[self._valid_mask] - y = log_scale - log_scale.mean() - return (self._x_centered * y).sum() / self._x_var + return self._slope_weights @ self._scaler.c_iso def forward(self) -> torch.Tensor: - """``slope² · N_ref / nbins`` on the ``log_scale`` vs ``|s|²`` fit.""" + """``slope² · N_ref / nbins`` on the log-scale vs ``|s|²`` fit.""" slope = self._slope() - return self._scale * slope ** 2 + return self._scale * slope**2 def stats(self) -> Dict[str, any]: """Loss, the fitted slope, and ``B_equiv = -4·slope`` -- the atomic B shift the @@ -86,10 +80,10 @@ def stats(self) -> Dict[str, any]: """ with torch.no_grad(): slope = self._slope().item() - log_scale = self._scaler.log_scale.detach() + log_scale = self._scaler.iso_log_scale() b_equiv = -4.0 * slope return { - "loss": stat(self._scale * slope ** 2, VERBOSITY_STANDARD), + "loss": stat(self._scale * slope**2, VERBOSITY_STANDARD), "slope": stat(slope, VERBOSITY_STANDARD), "B_equiv": stat(b_equiv, VERBOSITY_STANDARD), "log_scale_mean": stat(log_scale.mean().item(), VERBOSITY_DETAILED), diff --git a/torchref/refinement/targets/base.py b/torchref/refinement/targets/base.py index 02145a26..0a4b62e2 100644 --- a/torchref/refinement/targets/base.py +++ b/torchref/refinement/targets/base.py @@ -317,7 +317,8 @@ def get_fcalc(self, hkl=None, recalc=False): Parameters ---------- hkl : torch.Tensor, optional - Miller indices. If None, uses data's hkl. + Miller indices. If None, evaluates on the data's own reflections in + the canonical-ASU convention. An explicit ``hkl`` is used as given. recalc : bool, optional Force recalculation. Default is False. @@ -337,9 +338,7 @@ def get_fcalc(self, hkl=None, recalc=False): "Either provide a model or pass fcalc directly." ) if hkl is None: - # Signed HKL so Bijvoet mates get distinct |F_calc| (see - # ReflectionData.hkl_for_sf). - hkl = self._data.hkl_for_sf() + return self._data.structure_factors(self._model, recalc=recalc) return self._model(hkl, recalc=recalc) def get_fcalc_scaled(self, hkl=None, recalc=False, fcalc=None): diff --git a/torchref/refinement/targets/collection/base.py b/torchref/refinement/targets/collection/base.py index 8986132f..064cd971 100644 --- a/torchref/refinement/targets/collection/base.py +++ b/torchref/refinement/targets/collection/base.py @@ -116,12 +116,13 @@ def _reset_model_caches(self) -> None: bm.reset_cache() def _scaled_amp_full(self, data, model, recalc: bool = True) -> torch.Tensor: - """Full-size, scaled ``|F_calc|`` for one data-model pair, off ``hkl_for_sf()`` - so anomalous mates stay distinct. ``recalc=True`` (default) is for the no-grad - R-factor path -- it neither reuses nor leaves a cached tensor that would break - gradient flow. The loss path passes False, after ``_reset_model_caches()``. + """Full-size, scaled ``|F_calc|`` for one data-model pair, on the canonical + ASU index with anomalous mates kept distinct. ``recalc=True`` (default) is for + the no-grad R-factor path -- it neither reuses nor leaves a cached tensor that + would break gradient flow. The loss path passes False, after + ``_reset_model_caches()``. """ - fcalc = model(data.hkl_for_sf(), recalc=recalc) + fcalc = data.structure_factors(model, recalc=recalc) return torch.abs(_scale_fcalc(self._scaler, fcalc, model)) # ------------------------------------------------------------------ diff --git a/torchref/refinement/targets/xray/base.py b/torchref/refinement/targets/xray/base.py index b546bca7..4d3bebd5 100644 --- a/torchref/refinement/targets/xray/base.py +++ b/torchref/refinement/targets/xray/base.py @@ -185,7 +185,7 @@ def get_data( if fcalc is not None: F_calc_full = self.get_F_calc_scaled(fcalc=fcalc) else: - F_calc_full = self.get_F_calc_scaled(self._data.hkl_for_sf(), recalc=False) + F_calc_full = self.get_F_calc_scaled(recalc=False) F_calc = sub.select(F_calc_full) return F_obs, F_calc, sigma, centric, sub @@ -250,7 +250,7 @@ def _scaled_F_calc_full(self, fcalc: torch.Tensor = None) -> torch.Tensor: """ if fcalc is not None: return self.get_F_calc_scaled(fcalc=fcalc) - return self.get_F_calc_scaled(self._data.hkl_for_sf(), recalc=False) + return self.get_F_calc_scaled(recalc=False) def get_rfactor(self, fcalc: torch.Tensor = None): """Compute ``(R_work, R_free)`` for this target. diff --git a/torchref/refinement/targets/xray/sigma_a.py b/torchref/refinement/targets/xray/sigma_a.py index c5cd74c4..1934b393 100644 --- a/torchref/refinement/targets/xray/sigma_a.py +++ b/torchref/refinement/targets/xray/sigma_a.py @@ -170,7 +170,7 @@ def _loss_inputs( if fcalc is not None: F_calc_full = self.get_F_calc_scaled(fcalc=fcalc) else: - F_calc_full = self.get_F_calc_scaled(self._data.hkl_for_sf(), recalc=False) + F_calc_full = self.get_F_calc_scaled(recalc=False) eps_full, dss_full = self._geom() eps_full = eps_full.to(F_calc_full.dtype) diff --git a/torchref/restraints/builders_fast.py b/torchref/restraints/builders_fast.py index 137789d6..8d074b23 100644 --- a/torchref/restraints/builders_fast.py +++ b/torchref/restraints/builders_fast.py @@ -347,12 +347,16 @@ def _preprocess_planes(self, planes_df: pd.DataFrame) -> List[Dict]: def _preprocess_chirals(self, chirals_df: pd.DataFrame) -> Dict[str, np.ndarray]: """Convert chirals DataFrame to NumPy arrays.""" - # Convert volume_sign strings to floats + # Convert volume_sign strings to floats. The CCP4 library writes both the + # full and the truncated spelling ("positiv", "negativ"); an unrecognised + # sign becomes NaN and the restraint is then dropped in builders_numba, + # so the short forms have to be matched here or those chirals vanish. volume_signs = [] for sign in chirals_df["volume_sign"].values: - if sign == "positive": + sign = str(sign).strip().lower() + if sign.startswith("positiv"): volume_signs.append(1.0) - elif sign == "negative": + elif sign.startswith("negativ"): volume_signs.append(-1.0) elif sign in ["both", "either"]: volume_signs.append(0.0) diff --git a/torchref/restraints/restraints_helper.py b/torchref/restraints/restraints_helper.py index a70d1d75..b2d2276b 100644 --- a/torchref/restraints/restraints_helper.py +++ b/torchref/restraints/restraints_helper.py @@ -12,14 +12,22 @@ def validate_restraint_data(residue_data, cif_path): - """Raise ``ValueError`` unless every compound carries real restraint parameters. + """Raise ``ValueError`` unless every compound carries a usable bond section. Rejects structure-only CIFs: a compound must have a bond section, and that section must carry ``value`` and ``sigma`` columns. + + A section that has those columns but *no rows* is reported and allowed + through. It is not malformed -- a dictionary may legitimately define a + single-atom compound -- but it is also what a reader that quietly loses + restraints looks like from here, and the residue ends up unrestrained either + way, so it is worth saying out loud rather than passing over in silence. """ if not residue_data: raise ValueError(f"CIF file {cif_path} contains no compound definitions") + empty = [] + for comp_id, data in residue_data.items(): if data is None or not data: raise ValueError( @@ -44,6 +52,9 @@ def validate_restraint_data(residue_data, cif_path): f"Solution: Remove this file or use the monomer library files which contain\n" f"proper restraint parameters (from the CCP4 Monomer Library)." ) + + if len(bond_df) == 0: + empty.append(comp_id) else: raise ValueError( f"CIF file {cif_path}: Compound '{comp_id}' has no bond restraint data.\n" @@ -52,6 +63,12 @@ def validate_restraint_data(residue_data, cif_path): f"the monomer library or pass None to use the default library." ) + if empty: + print( + f" Warning: {cif_path}: {len(empty)} of {len(residue_data)} compounds " + f"carry no bond restraints and will be unrestrained: {', '.join(empty)}" + ) + def read_cif(cif_path): """ diff --git a/torchref/scaling/collection_scaler.py b/torchref/scaling/collection_scaler.py index 5430a1f3..585b4cb4 100644 --- a/torchref/scaling/collection_scaler.py +++ b/torchref/scaling/collection_scaler.py @@ -1,8 +1,8 @@ """Joint scaler for multi-dataset / multi-model kinetic refinement. ``CollectionScaler`` extends ``ScalerBase`` to paired ``DatasetCollection`` + -``ModelCollection`` instances, sharing one set of scale parameters (log_scale, -U, k_sol, B_sol, phase) across **all** data-model pairs so no artificial scale +``ModelCollection`` instances, sharing one set of scale parameters (c_iso, +U and the solvent falloff) across **all** data-model pairs so no artificial scale difference corrupts the time-resolved difference signal. One solvent model is built per base model; a mixed model's solvent contribution is their linear combination at the same population fractions as the structural models. @@ -18,7 +18,7 @@ from torchref.base.targets.xray_likelihoods import complex_var_from_beta, rice_math from torchref.config import get_float_dtype from torchref.scaling.scaler_base import ScalerBase -from torchref.scaling.solvent import SolventModel +from torchref.scaling.solvent import SS_HALF_BOUNDS, SolventModel from torchref.utils.utils import ModuleReference if TYPE_CHECKING: @@ -30,7 +30,7 @@ class CollectionScaler(ScalerBase): """ Joint scaler for DatasetCollection + ModelCollection. - Shares scale parameters (log_scale, U, k_sol, B_sol, phase) across **all** + Shares scale parameters (c_iso, U and the solvent falloff) across **all** data-model pairs, and manages per-component solvent models so a mixed model's bulk solvent is the fraction-weighted sum of the component solvent SFs. The bin-wise B-factor correction is *not* set up by ``initialize()`` @@ -163,8 +163,12 @@ def _calc_initial_scale_joint(self): counts.scatter_add_(0, bins, ones) n_pairs += 1 - log_scale = scales / (counts + 1e-6) - self.log_scale = nn.Parameter(log_scale.detach()) + per_bin = scales / (counts + 1e-6) + with torch.no_grad(): + target = per_bin.detach()[self.bins.to(torch.int64)] + design = self._iso_design.to(target.dtype) + coeff = torch.linalg.lstsq(design, target.unsqueeze(1)).solution.squeeze(1) + self.c_iso = nn.Parameter(coeff.detach()) if self.verbose > 0: print( @@ -178,7 +182,7 @@ def _calc_initial_scale_joint(self): def _setup_component_solvent_models(self): """Create a SolventModel per base model; the first also becomes - ``self.solvent`` and owns the shared k_sol / B_sol / phase parameters. + ``self.solvent`` and owns the shared solvent parameters. The rest contribute only their mask FFT and are frozen. """ mc = self._model_collection @@ -191,7 +195,6 @@ def _setup_component_solvent_models(self): device=self.device, radius=1.1, k_solvent=0.35, - b_solvent=46.0, verbose=max(0, self.verbose - 1), ) sol.update_solvent() @@ -290,7 +293,6 @@ def refine_lbfgs_joint( lr: float = 1.0, max_iter: int = 200, history_size: int = 10, - scale_smoothness: float = 1000.0, verbose: bool = True, ) -> dict: """ @@ -309,9 +311,6 @@ def refine_lbfgs_joint( Maximum line-search iterations per step. history_size : int LBFGS history size. - scale_smoothness : float, default 1000.0 - Weight of the Tikhonov first-difference penalty on ``log_scale`` - (smoothness regularization across resolution bins). verbose : bool Print progress. @@ -334,7 +333,7 @@ def refine_lbfgs_joint( # variance (beta/epsilon). beta is estimated ONCE on each dataset's free # set from the currently-scaled |F_calc| and held detached during the fit, # as in the single-dataset ``ScalerBase.refine_lbfgs``; that variance is - # what stops the per-bin log_scale collapsing toward zero in weak shells. + # what stops the scale collapsing toward zero in weak shells. fcalc_cache = {} fractions_cache = {} beta_cache = {} @@ -421,16 +420,7 @@ def forward(self): if n > 0: total = total / n u_penalty = torch.sum(scaler_self.U**2) - # Smoothness (Tikhonov) penalty on the per-bin log_scale: the σ_A - # likelihood is nearly flat in the solvent-dominated lowest- - # resolution shells, where a free per-bin scale runs away to -inf - # (amplitudes -> 0, R blow-up). Penalising squared first - # differences ties under-constrained bins to their neighbours. - ls = scaler_self.log_scale - smooth_penalty = scale_smoothness * torch.sum( - (ls[1:] - ls[:-1]) ** 2 - ) - return total + u_penalty + smooth_penalty + return total + u_penalty state = LossState(device=self.device) state.register_target("scaler/joint", _CollectionScalerJointTarget()) @@ -528,18 +518,24 @@ def screen_solvent_params_joint(self, steps: int = 15): sol = self.solvent best_log_k = sol.log_k_solvent.clone() - best_b = sol.b_solvent.clone() + best_log_ss = sol.log_ss_half.clone() best_loss = float("inf") ksol_start = torch.log(torch.tensor(0.1, device=self.device)) ksol_end = torch.log(torch.tensor(0.6, device=self.device)) + ss_lo, ss_hi = SS_HALF_BOUNDS for log_k in torch.linspace( ksol_start, ksol_end, steps=steps, device=self.device ): - for b in torch.linspace(30.0, 100.0, steps=steps, device=self.device): + for log_ss in torch.linspace( + float(torch.log(torch.tensor(ss_lo))), + float(torch.log(torch.tensor(ss_hi))), + steps=steps, + device=self.device, + ): sol.log_k_solvent.data = log_k.to(dtype=sol.log_k_solvent.dtype) - sol.b_solvent.data = b.to(dtype=sol.b_solvent.dtype) + sol.log_ss_half.data = log_ss.to(dtype=sol.log_ss_half.dtype) total = 0.0 for fc, fracs, fobs, sigma, work_mask in pairs: @@ -554,25 +550,29 @@ def screen_solvent_params_joint(self, steps: int = 15): if total < best_loss: best_loss = total best_log_k = log_k.clone() - best_b = b.clone() + best_log_ss = log_ss.clone() sol.log_k_solvent.data = best_log_k.to(dtype=sol.log_k_solvent.dtype) - sol.b_solvent.data = best_b.to(dtype=sol.b_solvent.dtype) + sol.log_ss_half.data = best_log_ss.to(dtype=sol.log_ss_half.dtype) if self.verbose > 0: k_val = torch.exp(best_log_k).item() + d_half = 1.0 / (2.0 * torch.exp(best_log_ss).sqrt().item()) print( f"Joint solvent screening: k_sol={k_val:.4f}, " - f"B_sol={best_b.item():.1f}, NLL={best_loss:.4f}" + f"d_half={d_half:.2f} A, NLL={best_loss:.4f}" ) # ------------------------------------------------------------------ # Solvent mask updates # ------------------------------------------------------------------ - def update_all_solvent(self): + def update_solvent(self): """ - Recompute solvent masks for all component models. + Recompute solvent masks for all component models and drop the cached ``F_sol``. + + Collection override of :meth:`~torchref.scaling.scaler_base.ScalerBase.update_solvent` + -- same contract, but every component has its own mask and cache entry. Call this after structure refinement changes base-model coordinates. """ diff --git a/torchref/scaling/scaler.py b/torchref/scaling/scaler.py index c592c5e8..c0b30f48 100644 --- a/torchref/scaling/scaler.py +++ b/torchref/scaling/scaler.py @@ -2,7 +2,7 @@ The full-featured :class:`Scaler`, which holds a reference to a ``Model`` and computes ``F_calc`` itself; see :class:`~torchref.scaling.ScalerBase` for the -model-independent version. ``initialize()`` enables the per-bin overall scale, +model-independent version. ``initialize()`` enables the isotropic overall scale, the anisotropy correction and the solvent model. The per-bin B-factor (``setup_bin_wise_bfactor``) is opt-in and never set up by ``initialize()``. """ @@ -39,7 +39,9 @@ class Scaler(ScalerBase): data : ReflectionData, optional ReflectionData object with observed data. nbins : int, default 20 - Number of resolution bins. + Number of resolution bins used to seed the scale. + n_iso_coeff : int, default 6 + Number of Chebyshev terms in the isotropic scale. verbose : int, default 1 Verbosity level. device : torch.device, default: configured device.current @@ -51,8 +53,9 @@ class Scaler(ScalerBase): Current computation device. nbins : int Number of resolution bins. - log_scale : torch.nn.Parameter - Per-bin log scale factors (created during ``initialize()``). + c_iso : torch.nn.Parameter + Chebyshev coefficients of the isotropic log scale (created during + ``initialize()``). U : torch.nn.Parameter Anisotropic scaling parameters (created during ``initialize()``). solvent : SolventModel @@ -67,6 +70,7 @@ def __init__( model: Optional["Model"] = None, data: Optional[ReflectionData] = None, nbins: int = 20, + n_iso_coeff: int = 6, verbose: int = 1, device: Optional[torch.device] = None, ): @@ -83,7 +87,9 @@ def __init__( data : ReflectionData, optional ReflectionData object with observed data. nbins : int, default 20 - Number of resolution bins. + Number of resolution bins used to seed the scale. + n_iso_coeff : int, default 6 + Number of Chebyshev terms in the isotropic scale. verbose : int, default 1 Verbosity level. device : torch.device, optional @@ -99,6 +105,7 @@ def __init__( super(Scaler, self).__init__( data=data, nbins=nbins, + n_iso_coeff=n_iso_coeff, verbose=verbose, device=resolved_device, ) @@ -179,9 +186,9 @@ def compute_fcalc(self) -> torch.Tensor: """ if self.model is None: raise RuntimeError("No model set and no fcalc provided") - # Signed HKL so the scaled fcalc carries the anomalous (Bijvoet) - # difference; bulk solvent below is evaluated at the same indices. - return self.model(self._data.hkl_for_sf()) + # Canonical-ASU convention, with the anomalous (Bijvoet) amplitude + # difference preserved; bulk solvent below is on the same index. + return self._data.structure_factors(self.model) def calc_initial_scale(self, fcalc: torch.Tensor = None): """ @@ -197,29 +204,12 @@ def calc_initial_scale(self, fcalc: torch.Tensor = None): Returns ------- torch.nn.Parameter - The log scale parameter for each resolution bin. + The Chebyshev coefficient parameter ``c_iso``. """ if fcalc is None: fcalc = self.compute_fcalc() return super().calc_initial_scale(fcalc) - def fit_anisotropy(self, fcalc: torch.Tensor = None, nsteps: int = 100): - """ - Fit anisotropic correction. - - If fcalc is not provided, computes it from the internal model. - - Parameters - ---------- - fcalc : torch.Tensor, optional - Calculated structure factors. If None, computed from model. - nsteps : int, default 100 - Number of optimization steps. - """ - if fcalc is None: - fcalc = self.compute_fcalc() - return super().fit_anisotropy(fcalc, nsteps=nsteps) - def setup_solvent(self): """ Setup solvent model using internal model. @@ -233,27 +223,11 @@ def setup_solvent(self): device=self.device, radius=1.1, k_solvent=0.35, - b_solvent=46.0, verbose=self.verbose, ) self.solvent.update_solvent() self._f_sol_raw = None # Invalidate cached raw solvent SFs - def fit_all_scales(self, fcalc: torch.Tensor = None): - """ - Fit all scale parameters. - - If fcalc is not provided, computes it from the internal model. - - Parameters - ---------- - fcalc : torch.Tensor, optional - Calculated structure factors. If None, computed from model. - """ - if fcalc is None: - fcalc = self.compute_fcalc() - return super().fit_all_scales(fcalc) - def screen_solvent_params( self, fcalc: torch.Tensor = None, diff --git a/torchref/scaling/scaler_base.py b/torchref/scaling/scaler_base.py index ed4de3e8..9fd9119f 100644 --- a/torchref/scaling/scaler_base.py +++ b/torchref/scaling/scaler_base.py @@ -25,6 +25,7 @@ from torchref.utils.debug_utils import DebugMixin from torchref.utils.device_mixin import DeviceMixin from torchref.utils.device_resolution import resolve_device +from torchref.scaling.solvent import SS_HALF_BOUNDS from torchref.utils.utils import ModuleReference if TYPE_CHECKING: @@ -37,12 +38,16 @@ #: scale fit and the body refinement evaluate the same likelihood code, and differ only in #: which row they pick. Neither row may centre on ``alpha`` -- see #: :meth:`ScalerBase.refine_lbfgs`. -SCALE_TARGETS = ("nll", "ml_noalpha") +SCALE_TARGETS = ("nll", "ml_noalpha", "ls") #: The default scale-fit objective, defined ONCE: the constructors, the #: ``getattr`` fallbacks and the CLI's ``default=``/``choices=`` must all read it #: from here rather than repeating the string. -DEFAULT_SCALE_TARGET = "nll" +#: +#: ``ls`` weights every reflection equally, matching how R itself weights them; ``nll`` +#: divides each residual by ``sigma**2`` and so up-weights weak reflections relative to +#: their contribution to R. +DEFAULT_SCALE_TARGET = "ls" class ScalerBase(DeviceMixin, DebugMixin, nn.Module): @@ -50,17 +55,28 @@ class ScalerBase(DeviceMixin, DebugMixin, nn.Module): Base scaler class for crystallographic scaling without model dependency. Construct either fully (``ScalerBase(data=..., nbins=20)`` then ``initialize(fcalc)``) - or empty (``ScalerBase()`` then ``load_state_dict``). Note that ``log_scale``, ``U`` + or empty (``ScalerBase()`` then ``load_state_dict``). Note that ``c_iso``, ``U`` and ``solvent`` do **not** exist until ``initialize()`` / ``set_solvent_model()`` runs -- :meth:`forward` tests for each with ``hasattr`` and silently skips the missing ones, so an un-initialized scaler is an identity transform rather than an error. + The isotropic scale is a Chebyshev polynomial in ``sqrt(s_half_sq)``, evaluated per + reflection: ``k_iso = exp(sum_i c_iso[i] T_i(u))``. Every reflection contributes to + every coefficient with a continuous weight, so there are no bin boundaries and nothing + changes discontinuously when a reflection moves between shells. Bins survive only as + the device that seeds ``c_iso`` (:meth:`calc_initial_scale`) and as the sizing oracle + for :meth:`forward`'s masking test. + Parameters ---------- data : ReflectionData, optional ReflectionData object with observed data. nbins : int, default 20 - Number of resolution bins. Overwritten by the binner's actual count. + Number of resolution bins used to seed the scale and to size the per-reflection + masking test. Overwritten by the binner's actual count. + n_iso_coeff : int, default 6 + Number of Chebyshev terms in the isotropic scale. ``1`` collapses it to a single + global constant, since ``T_0 = 1``. verbose : int, default 1 Verbosity level. device : torch.device, optional @@ -69,20 +85,24 @@ class ScalerBase(DeviceMixin, DebugMixin, nn.Module): Attributes ---------- - log_scale : torch.nn.Parameter - Per-bin log scale factors. + c_iso : torch.nn.Parameter + Chebyshev coefficients of the isotropic log scale. U : torch.nn.Parameter Anisotropic scaling parameters, as the 6 unique components. solvent : SolventModel Bulk-solvent model. cell, bins, s Cell, per-reflection bin indices and scattering vectors, from the data. + _iso_design : torch.Tensor + ``(N_reflections, n_iso_coeff)`` Chebyshev design matrix for ``c_iso``. Derived + from the reflection set, so it is rebuilt rather than serialised. """ def __init__( self, data: Optional["ReflectionData"] = None, nbins: int = 20, + n_iso_coeff: int = 6, verbose: int = 1, device: Optional[torch.device] = None, ): @@ -92,6 +112,7 @@ def __init__( self.device = resolve_device(data, device=device) self.verbose = verbose self.nbins = nbins + self.n_iso_coeff = n_iso_coeff # Empty shell: configuration only, ready for load_state_dict(). if data is None: @@ -100,6 +121,10 @@ def __init__( self.register_buffer("s", None) self.register_buffer("bins", None) self.register_buffer("_s_half_sq", None) + # Non-persistent: derived from ``_s_half_sq`` and valid only for THIS + # reflection set, so a checkpoint rebuilds it rather than carrying a design + # matrix belonging to different data. + self.register_buffer("_iso_design", None, persistent=False) self._f_sol_raw = None return @@ -111,12 +136,41 @@ def __init__( self.register_buffer("s", s) # Precompute (sin(θ)/λ)^2 for B-factor damping — avoids recomputing per call self.register_buffer("_s_half_sq", (torch.norm(s, dim=1) / 2.0) ** 2) + self.register_buffer("_iso_design", self._build_iso_design(), persistent=False) self._f_sol_raw = None bins, self.nbins = self._data.get_bins(self.nbins) self.register_buffer("bins", bins) if self.verbose > 0: print(f"Initialized ScalerBase with {self.nbins} bins.") + def _build_iso_design(self) -> torch.Tensor: + """``(N, n_iso_coeff)`` Chebyshev design matrix for the isotropic scale. + + The abscissa is ``sqrt(s_half_sq)``, i.e. ``sin(theta)/lambda``, mapped onto + ``[-1, 1]``. That coordinate rather than ``s**2`` because the modulation is gentle + through the bulk of the resolution range but has real structure in the first few + percent of ``s**2``; a basis uniform in ``s**2`` spends nearly all its resolution + where nothing happens. + """ + x = torch.sqrt(self._s_half_sq.clamp(min=0)) + lo, hi = x.min(), x.max() + u = (2 * (x - lo) / (hi - lo).clamp(min=1e-12) - 1).clamp(-1.0, 1.0) + cols = [torch.ones_like(u), u] + for _ in range(2, self.n_iso_coeff): + cols.append(2 * u * cols[-1] - cols[-2]) # Chebyshev recurrence + return torch.stack(cols[: self.n_iso_coeff], dim=1) + + def iso_log_scale(self, design: Optional[torch.Tensor] = None) -> torch.Tensor: + """Per-reflection isotropic log scale ``design @ c_iso``, clamped to ``[-10, 10]``. + + The clamp is per reflection, not on the coefficients: a polynomial is unbounded at + the ends of its range, so without it a single extreme reflection can carry an + arbitrarily large scale. + """ + if design is None: + design = self._iso_design + return (design @ self.c_iso).clamp(min=-10.0, max=10.0) + def set_data(self, data: "ReflectionData"): """ Reconnect a data object after an empty init or a ``load_state_dict``. @@ -138,13 +192,17 @@ def set_data(self, data: "ReflectionData"): s = get_scattering_vectors(data.hkl, data.cell) self.register_buffer("s", s) self.register_buffer("_s_half_sq", (torch.norm(s, dim=1) / 2.0) ** 2) + if getattr(self, "_iso_design", None) is None and self._s_half_sq is not None: + self.register_buffer( + "_iso_design", self._build_iso_design(), persistent=False + ) self._f_sol_raw = None if self.bins is None and data.hkl is not None: bins, self.nbins = self._data.get_bins(self.nbins) self.register_buffer("bins", bins) def initialize(self, fcalc: torch.Tensor): - """Create ``log_scale`` and ``U`` from the complex ``fcalc``.""" + """Create ``c_iso`` and ``U`` from the complex ``fcalc``.""" self.calc_initial_scale(fcalc) self.setup_anisotropy_correction() @@ -155,10 +213,12 @@ def hkl(self): def calc_initial_scale(self, fcalc: torch.Tensor): """ - Per-bin initial scale from the observed/calculated amplitude ratio. + Seed ``c_iso`` from the closed-form observed/calculated amplitude ratio. - Fitted on the **work set only**, excluding negative-intensity reflections whose - French-Wilson F values are biased. Creates and returns ``self.log_scale``. + The ratio is evaluated per bin, then projected onto the Chebyshev basis by least + squares, so the fit starts from the same scale curve the binned model would have + started from. Fitted on the **work set only**, excluding negative-intensity + reflections whose French-Wilson F values are biased. Parameters ---------- @@ -168,7 +228,7 @@ def calc_initial_scale(self, fcalc: torch.Tensor): Returns ------- torch.nn.Parameter - The per-bin log scale parameter. + The Chebyshev coefficient parameter ``c_iso``. """ fobs = self._data.get_corrected_data()[0] if self.verbose > 0: @@ -205,8 +265,12 @@ def calc_initial_scale(self, fcalc: torch.Tensor): "Initial scale factors per bin:", initial_log_scale.detach().cpu().numpy(), ) - self.log_scale = nn.Parameter(initial_log_scale.detach().to(self.device)) - return self.log_scale + with torch.no_grad(): + target = initial_log_scale.detach().to(self.device)[self.bins.to(torch.int64)] + design = self._iso_design.to(target.dtype) + coeff = torch.linalg.lstsq(design, target.unsqueeze(1)).solution.squeeze(1) + self.c_iso = nn.Parameter(coeff.detach().to(self.device)) + return self.c_iso def setup_anisotropy_correction(self): """Initialize anisotropic correction parameters.""" @@ -222,41 +286,6 @@ def anisotropy_correction(self): exp = -2 * torch.pi**2 * (sU * self.s).sum(dim=1) return torch.exp(exp.clamp(max=10.0, min=-10.0)) - def fit_anisotropy(self, fcalc: torch.Tensor, nsteps: int = 100): - """ - Adam-fit ``U`` and ``log_scale`` together against the work set. - - Creates ``U`` if absent. Requires ``log_scale`` to exist already. - - Parameters - ---------- - fcalc : torch.Tensor - Calculated structure factors (complex). - nsteps : int, default 100 - Number of optimization steps. - """ - if not hasattr(self, "U"): - self.U = nn.Parameter( - torch.normal(0, 0.01, (6,), dtype=get_float_dtype(), device=self.device) - ) - work = self._data.work - F_obs = work.F.to(get_float_dtype()).detach() - sigma_w = work.sigF.to(get_float_dtype()).detach() - fcalc = torch.abs(fcalc).to(get_float_dtype()).detach() - - optimizer = torch.optim.Adam([self.U, self.log_scale], lr=1e-1) - for i in range(nsteps): - optimizer.zero_grad() - scaled_fcalc = self.forward(fcalc) - loss = nll_xray(F_obs, work.select(scaled_fcalc), sigma_w) - - loss.backward() - optimizer.step() - if self.verbose > 0 and (i % 10 == 0 or i == nsteps - 1): - print( - f"Anisotropy fit iteration {i+1}/{nsteps}, Loss: {loss.item():.4f}" - ) - def set_solvent_model(self, solvent_model: "SolventModel") -> None: """ Attach a pre-configured :class:`SolventModel` and invalidate the ``F_sol`` cache. @@ -271,6 +300,21 @@ def set_solvent_model(self, solvent_model: "SolventModel") -> None: self.solvent = solvent_model self._f_sol_raw = None # Invalidate cached raw solvent SFs + def update_solvent(self) -> None: + """Rebuild the solvent mask at the current coordinates and drop the cached ``F_sol``. + + Both halves belong to one operation. :meth:`forward` recomputes ``_f_sol_raw`` only + when it is ``None``, so rebuilding the mask without clearing the cache leaves + ``F_calc`` on the mask from whenever the cache was last filled -- on a macrocycle + loop, the starting coordinates. + + No-op when there is no solvent model, so callers do not need to guard. + """ + if getattr(self, "solvent", None) is None: + return + self.solvent.update_solvent() + self._f_sol_raw = None + def setup_binwise_solvent_scale(self): """ Create ``log_kmask``, a per-bin solvent scale (Phenix-style kmask). @@ -293,78 +337,15 @@ def setup_binwise_solvent_scale(self): torch.log(initial_kmask.clamp(min=1e-6) + 1e-6).to(self.device) ) - def fit_all_scales(self, fcalc: torch.Tensor): - """ - Adam-fit **every** scaler parameter on the work set, over three descending LRs. - - Raises ``ValueError`` if the NLL goes NaN. - - Parameters - ---------- - fcalc : torch.Tensor - Calculated structure factors (complex). - """ - work = self._data.work - F_obs = work.F.to(get_float_dtype()).detach() - sigma_w = work.sigF.to(get_float_dtype()).detach() - fcalc = fcalc.detach() - - for lr in [1e-1, 5e-2, 1e-2]: - optimizer = torch.optim.Adam(self.parameters(), lr=lr) - for i in range(20): - optimizer.zero_grad() - scaled_fcalc = self.forward(fcalc) - nll_loss = nll_xray(F_obs, work.select(scaled_fcalc), sigma_w) - if torch.isnan(nll_loss): - raise ValueError( - "NaN encountered in NLL loss during scale fitting." - ) - nll_log_loss_xray = nll_xray_lognormal( - F_obs, work.select(scaled_fcalc), sigma_w - ) - loss = nll_loss - loss.backward() - optimizer.step() - if self.verbose > 1: - print( - f"Solvent fit after step, Loss: {loss.item():.4f}, NLL: {nll_loss.item():.4f}, LogLoss: {nll_log_loss_xray.item():.4f}" - ) + def get_scale(self) -> float: + """``exp`` of the reflection-mean isotropic log scale, or 1.0 if unscaled. - def fit_simple(self, fobs: torch.Tensor, fcalc: torch.Tensor) -> None: + One number summarising a curve, for callers that want an overall magnitude; it is + not the scale applied to any particular reflection. """ - Set one global scale analytically: ``k = sum(|Fo||Fc|) / sum(|Fc|^2)``. - - For rigid-body refinement, where only an overall scale is wanted. Uses **all** - reflections passed, with no work/free split, and writes the single value into every - bin of ``log_scale`` (creating it if needed). - - Parameters - ---------- - fobs : torch.Tensor - Observed structure factor amplitudes. - fcalc : torch.Tensor - Calculated structure factors (complex). - """ - fcalc_amp = torch.abs(fcalc) - fobs_amp = torch.abs(fobs) - - numerator = torch.sum(fobs_amp * fcalc_amp) - denominator = torch.sum(fcalc_amp**2) - - scale = numerator / denominator.clamp(min=1e-10) - - if not hasattr(self, "log_scale") or self.log_scale is None: - self.log_scale = nn.Parameter( - torch.zeros(self.nbins, dtype=fobs.dtype, device=self.device) - ) - - with torch.no_grad(): - self.log_scale.fill_(torch.log(scale.clamp(min=1e-6))) - - def get_scale(self) -> float: - """``exp`` of the mean per-bin log scale, or 1.0 if unscaled. Not per-bin.""" - if hasattr(self, "log_scale") and self.log_scale is not None: - return torch.exp(self.log_scale.mean().clamp(-10, 10)).item() + if hasattr(self, "c_iso") and self.c_iso is not None: + with torch.no_grad(): + return torch.exp(self.iso_log_scale().mean()).item() return 1.0 def setup_bin_wise_bfactor(self): @@ -437,13 +418,16 @@ def screen_solvent_params( low_res_limit: float = 3.5, ): """ - Grid-search ``(k_sol, B_sol)`` and write the best pair into the solvent model. + Grid-search ``(k_sol, ss_half)`` and write the best pair into the solvent model. Mutates ``self.solvent`` in place (``.data`` assignment, so no gradient history) and - leaves the winning values behind; there is no restore. Restricting the fit to low - resolution keeps high-resolution reflections from pushing ``B_sol`` too low, since - the bulk solvent only contributes at low resolution. Falls back to all work - reflections if fewer than 100 pass ``low_res_limit``. + leaves the winning values behind; there is no restore. The falloff exponent ``n`` + is left at its current value -- it trades off against ``ss_half`` and a + three-dimensional grid costs ``steps**3`` forward passes for a parameter the + subsequent L-BFGS fit refines anyway. Restricting the fit to low resolution keeps + high-resolution reflections, where the solvent has already switched off, from + driving the falloff. Falls back to all work reflections if fewer than 100 pass + ``low_res_limit``. Parameters ---------- @@ -508,23 +492,27 @@ def screen_solvent_params( weights = weights / weights[low_res_mask].sum() best_log_k_solvent = self.solvent.log_k_solvent.clone() - best_b_solvent = self.solvent.b_solvent.clone() + best_log_ss_half = self.solvent.log_ss_half.clone() best_loss = float("inf") ksol_start = torch.log(torch.tensor(0.1, device=self.device)) ksol_end = torch.log(torch.tensor(0.6, device=self.device)) + ss_lo, ss_hi = SS_HALF_BOUNDS for log_k_solvent in torch.linspace( ksol_start, ksol_end, steps=steps, device=self.device ): - for b_solvent in torch.linspace( - 30.0, 100.0, steps=steps, device=self.device + for log_ss_half in torch.linspace( + float(torch.log(torch.tensor(ss_lo))), + float(torch.log(torch.tensor(ss_hi))), + steps=steps, + device=self.device, ): self.solvent.log_k_solvent.data = log_k_solvent.to( dtype=self.solvent.log_k_solvent.dtype ) - self.solvent.b_solvent.data = b_solvent.to( - dtype=self.solvent.b_solvent.dtype + self.solvent.log_ss_half.data = log_ss_half.to( + dtype=self.solvent.log_ss_half.dtype ) scaled_fcalc = self.forward(fcalc) @@ -547,20 +535,21 @@ def screen_solvent_params( if nll_loss.item() < best_loss: best_loss = nll_loss.item() best_log_k_solvent = log_k_solvent.clone() - best_b_solvent = b_solvent.clone() + best_log_ss_half = log_ss_half.clone() self.solvent.log_k_solvent.data = best_log_k_solvent.to( dtype=self.solvent.log_k_solvent.dtype ) - self.solvent.b_solvent.data = best_b_solvent.to( - dtype=self.solvent.b_solvent.dtype + self.solvent.log_ss_half.data = best_log_ss_half.to( + dtype=self.solvent.log_ss_half.dtype ) if self.verbose > 0: k_sol = torch.exp(best_log_k_solvent).item() + d_half = 1.0 / (2.0 * torch.exp(best_log_ss_half).sqrt().item()) print( - f"Optimal solvent parameters found: k_sol={k_sol:.4f}, B_sol={best_b_solvent.item():.1f}, " - f"NLL Loss={best_loss:.4f}" + f"Optimal solvent parameters found: k_sol={k_sol:.4f}, " + f"d_half={d_half:.2f} A, NLL Loss={best_loss:.4f}" ) def refine_lbfgs( @@ -593,21 +582,21 @@ def refine_lbfgs( Number of previous gradients kept for the Hessian approximation. verbose : bool, default True Print progress; gated by ``self.verbose`` as well. - scale_target : {'nll', 'ml_noalpha'}, default 'nll' + scale_target : str, default :data:`DEFAULT_SCALE_TARGET` Which :data:`~torchref.refinement.targets.xray._specs.XRAY_TARGETS` row to - minimise, restricted to :data:`SCALE_TARGETS`. ``'nll'`` is the - sigma_obs-weighted Gaussian; ``'ml_noalpha'`` is the Read-MLF sigma_A likelihood. + minimise, restricted to :data:`SCALE_TARGETS`. ``'ls'`` is unit-weight least + squares; ``'nll'`` is the sigma_obs-weighted Gaussian; ``'ml_noalpha'`` is the + Read-MLF sigma_A likelihood. Only rows whose likelihood centres on ``|F_calc|`` are admissible: ``alpha`` is degenerate with the scale being fitted, so an ``alpha*|F_calc|``-centred row (``ml``, ``ml_full``) drives the scale to absorb ``1/alpha`` and inflates every R-factor computed from ``k*|F_calc|``. - **Hazard on the default path**: a least-squares fit collapses the per-bin scale - toward 0 in shells where ``F_obs`` is noise-dominated and uncorrelated with - ``F_calc``, which blows up R. Inspect the per-bin ``log_scale`` spread and the - post-scaling R-factors, and switch to ``'ml_noalpha'`` -- whose ``beta`` absorbs - the mismatch instead -- if outer or low-resolution shells collapse. + A least-squares fit can drive the per-bin scale toward 0 in shells where + ``F_obs`` is noise-dominated and uncorrelated with ``F_calc``, which blows up + R. The diagnostic is ``min(k)/median(k)`` over the per-bin scales; + ``'ml_noalpha'`` absorbs such a mismatch into ``beta`` instead. Returns ------- @@ -648,13 +637,34 @@ def refine_lbfgs( ) scaler_self = self + # One constant applied to EVERY term below, so the objective is an exact + # rescaling: same minimiser, same gradient direction, same relative weight + # between the likelihood and the U penalty. + # + # ``torch.optim.LBFGS`` converges on ABSOLUTE tolerances (``tolerance_grad``, + # ``tolerance_change``), so the objective has to be O(1) for them to mean + # anything. Unnormalised it carries the data's own magnitude -- a large work set + # under unit weights reaches ~1e9, where the float32 ulp of the loss exceeds the + # decrease the line search is trying to resolve, and the walk leaves ``U`` far + # enough out that ``sum(U**2)`` overflows. Dividing by ``sum(F_obs**2)`` makes the + # loss dimensionless and O(R**2) whatever the structure size or data scale. + # + # Computed in the configured dtype. Because the constant rescales every term + # identically, its own precision does not enter the result: it only has to be + # finite, positive and of the right magnitude. float32 gives it to ~5e-8 relative + # (``sum`` reduces pairwise, so error grows like log(N)*eps, not N*eps), which + # cancels out of the minimiser and the gradient direction alike. Do not cast to + # float64 -- MPS has none and raises on ``.double()``. + _f_obs_work = self._data.work.F.detach() + _norm = float(1.0 / _f_obs_work.pow(2).sum().clamp(min=1e-30)) + class _ScalerXrayTarget(nn.Module): """The registry row, closed over the detached ``fcalc``.""" name = "scaler/xray" def forward(self): - return scale_xray(fcalc=fcalc) + return scale_xray(fcalc=fcalc) * _norm def maintenance(self): """Forward the hook so sigma_A rows drop their ``beta`` cache after a step @@ -674,7 +684,7 @@ class _ScalerUPenalty(nn.Module): name = "scaler/u_penalty" def forward(self): - return torch.sum(scaler_self.U**2) + return torch.sum(scaler_self.U**2) * _norm state = LossState(device=self.device) state.register_target("scaler/xray", _ScalerXrayTarget()) @@ -811,9 +821,10 @@ def forward( # Lazily cache raw solvent SFs (FFT of mask) — only recomputed # when invalidated via _f_sol_raw = None (e.g. after update_solvent) if self._f_sol_raw is None: - # Signed HKL to match the (anomalous) fcalc so the complex sum - # k*(F_calc + F_sol) is consistent per Bijvoet mate. - self._f_sol_raw = self.solvent.get_rec_solvent(self._data.hkl_for_sf()) + # The solvent mask is real density with no anomalous term, so + # F_sol(-h) is exactly conj(F_sol(h)) and evaluating on the + # canonical index already matches the canonical fcalc below. + self._f_sol_raw = self.solvent.get_rec_solvent(self.hkl) f_sol_raw = ( self._f_sol_raw[mask] if apply_internal_mask else self._f_sol_raw @@ -827,17 +838,15 @@ def forward( kmask_per_refl = gather_with_index_add(kmask, bins_to_use) f_sol = kmask_per_refl * f_sol_raw else: - # k_sol * exp(i*phase) * exp(-B*s^2) * f_mask + # k_sol * exp(i*phase) * falloff(ss) * f_mask, with the falloff taken + # from the solvent model itself so this path and ``SolventModel.forward`` + # cannot drift apart. sol = self.solvent - k_sol = torch.exp(sol.log_k_solvent.clamp(min=-10.0, max=10.0)) + k_sol = sol.k_solvent() s_half_sq = ( self._s_half_sq[mask] if apply_internal_mask else self._s_half_sq ) - b_factor = torch.exp( - (-sol.b_solvent.clamp(min=-500.0, max=500.0) * s_half_sq).clamp( - min=-10.0, max=10.0 - ) - ) + b_factor = sol.damping(s_half_sq) if sol.optimize_phase: # A bare ``1j`` would promote the product to complex128. j = torch.tensor(1j, dtype=get_complex_dtype(), device=self.device) @@ -846,13 +855,9 @@ def forward( else: f_sol = torch.tensor(0.0, device=self.device, dtype=fcalc.dtype) - if hasattr(self, "log_scale") and self.log_scale is not None: - bins_to_use = self.bins[mask] if apply_internal_mask else self.bins - K_overall = torch.exp( - gather_with_index_add(self.log_scale, bins_to_use).clamp( - min=-10.0, max=10.0 - ) - ) + if hasattr(self, "c_iso") and self.c_iso is not None: + design = self._iso_design[mask] if apply_internal_mask else self._iso_design + K_overall = torch.exp(self.iso_log_scale(design)) else: K_overall = torch.tensor(1.0, device=self.device, dtype=fcalc.dtype) @@ -877,7 +882,8 @@ def forward( def state_dict(self, destination=None, prefix="", keep_vars=False): """ - Buffers and parameters, plus ``nbins``/``verbose`` and the solvent sub-state. + Buffers and parameters, plus ``nbins``/``n_iso_coeff``/``verbose`` and the solvent + sub-state. The **data reference is not saved** -- reattach it with :meth:`set_data` after loading. @@ -896,6 +902,7 @@ def state_dict(self, destination=None, prefix="", keep_vars=False): ) state[prefix + "nbins"] = self.nbins + state[prefix + "n_iso_coeff"] = self.n_iso_coeff state[prefix + "verbose"] = self.verbose if hasattr(self, "solvent") and self.solvent is not None: @@ -918,6 +925,7 @@ def load_state_dict(self, state_dict, strict=True): Whether to strictly enforce that keys match. """ self.nbins = state_dict.pop("nbins", 20) + self.n_iso_coeff = state_dict.pop("n_iso_coeff", 6) self.verbose = state_dict.pop("verbose", 1) # Legacy state dicts may contain a "frozen" entry; drop it silently. state_dict.pop("frozen", None) diff --git a/torchref/scaling/solvent.py b/torchref/scaling/solvent.py index d1c79913..a226545e 100644 --- a/torchref/scaling/solvent.py +++ b/torchref/scaling/solvent.py @@ -10,21 +10,102 @@ get_scattering_vectors, ifft, ) -from torchref.base.electron_density.main import _get_radius_offsets from torchref.config import get_float_dtype from torchref.utils.debug_utils import DebugMixin from torchref.utils.device_mixin import DeviceMixin from torchref.utils.device_resolution import resolve_device from torchref.utils.utils import ModuleReference, TensorDict +#: ``ln 2``, so ``s_half_sq = ss_half`` halves the solvent term by construction. +_LN2 = 0.6931471805599453 + +#: Bounds on the solvent falloff, applied as clamps inside :meth:`SolventModel.damping`. +#: ``ss_half`` is the half-point in ``(sin(theta)/lambda)**2``, quoted here as the +#: resolution ``d_half = 1 / (2 sqrt(ss_half))``; the range spans well beyond the observed +#: spread while excluding the degenerate slow-power-law fits the unbounded form can reach. +#: ``n = 1`` is exactly a Debye-Waller factor with ``B = ln2 / ss_half``, so the shipped +#: exponential is nested at the lower bound rather than merely approximated. +SS_HALF_BOUNDS = (0.0025, 0.04) # d_half 10.0 .. 2.5 A +N_EXP_BOUNDS = (1.0, 20.0) + +#: Cache for :func:`_voxel_offsets_within`, keyed on the arguments that determine the +#: result. Solvent masks are rebuilt every time coordinates move, always on the same grid +#: and cell, so the offsets are computed once per refinement rather than once per call. +_OFFSET_CACHE = {} + + +def _voxel_offsets_within(radius, grid_dims, frac, device, strict=False): + """Integer voxel offsets whose Cartesian displacement is within ``radius``. + + Offset ``o`` displaces a point by the Cartesian vector ``frac @ (o / grid_dims)``, so + its length follows from the cell's metric tensor and the enumerated set is a true + Cartesian ball in **any** unit cell, not only orthogonal ones. The per-axis search box + comes from the reciprocal basis: ``|o_i| <= grid_dims_i * |a*_i| * radius``. + + Parameters + ---------- + radius : float + Cutoff in Angstrom. + grid_dims : torch.Tensor + Grid dimensions ``(N0, N1, N2)``, integer. + frac : torch.Tensor + Fractional-to-Cartesian matrix, shape ``(3, 3)``. + device : torch.device + Device the offsets are built on. + strict : bool, default False + Use ``<`` rather than ``<=`` against ``radius``. + + Returns + ------- + torch.Tensor + Offsets, shape ``(R, 3)``, integer. + """ + key = ( + float(radius), + tuple(int(v) for v in grid_dims.tolist()), + tuple(round(float(v), 10) for v in frac.flatten().tolist()), + str(device), + bool(strict), + ) + cached = _OFFSET_CACHE.get(key) + if cached is not None: + return cached + + dtype = get_float_dtype() + frac = frac.to(device=device, dtype=dtype) + N = grid_dims.to(device=device, dtype=dtype) + # Rows of the Cartesian-to-fractional matrix are the reciprocal basis vectors. + recip_norms = torch.linalg.inv(frac).norm(dim=1) + bounds = torch.ceil(N * recip_norms * radius).long() + + ranges = [ + torch.arange(-int(b), int(b) + 1, device=device) for b in bounds.tolist() + ] + offsets = torch.stack(torch.meshgrid(*ranges, indexing="ij"), dim=-1).reshape(-1, 3) + + disp = (offsets.to(dtype) / N) @ frac.T + dist_sq = (disp**2).sum(-1) + r_sq = radius**2 + keep = dist_sq < r_sq if strict else dist_sq <= r_sq + local_offsets = offsets[keep] + + _OFFSET_CACHE[key] = local_offsets + return local_offsets + class SolventModel(DeviceMixin, DebugMixin, nn.Module): """ Bulk-solvent contribution to structure factors, Phenix-style. - Constructed either with a model (``SolventModel(model, k_solvent=0.35, - b_solvent=46.0)`` -- the values ``Scaler`` injects; the bare-constructor - defaults are 1.1 / 50.0) or empty, as a shell for ``load_state_dict``. + Constructed either with a model (``SolventModel(model, k_solvent=0.35)`` -- the value + ``Scaler`` injects; the bare-constructor default is 1.1) or empty, as a shell for + ``load_state_dict``. + + The solvent falls off as ``k_sol * exp(-ln2 * (ss / ss_half)**n)`` in + ``ss = (sin(theta)/lambda)**2``. ``ss_half`` is where the term is halved and ``n`` + how sharply it switches off; ``n = 1`` is exactly ``exp(-B ss)`` with + ``B = ln2 / ss_half``, so a Debye-Waller solvent is a special case rather than a + different model. Both are clamped to :data:`SS_HALF_BOUNDS` / :data:`N_EXP_BOUNDS`. Attributes ---------- @@ -41,8 +122,9 @@ class SolventModel(DeviceMixin, DebugMixin, nn.Module): Probe radius for dilation and radius for the erosion step (Å). optimize_phase : bool Whether the phase offset is refined. - log_k_solvent, b_solvent : torch.nn.Parameter - Log solvent scattering scale and solvent B-factor. + log_k_solvent, log_ss_half, log_n_exp : torch.nn.Parameter + Log solvent scattering scale, and the logs of the falloff half-point and + exponent. Refined in log space so each stays positive. phase_offset : torch.nn.Parameter or buffer Phase offset in radians: a trainable parameter when ``optimize_phase=True``, otherwise a buffer fixed at 0.0. @@ -53,9 +135,9 @@ def __init__( model=None, radius=1.1, k_solvent=1.1, - b_solvent=50.0, + d_half=3.59, + n_exp=5.0, erosion_radius=0.9, - transition=None, optimize_phase=True, initial_phase_offset=0.0, verbose=1, @@ -76,13 +158,13 @@ def __init__( Probe radius in Angstroms for dilation (water radius). k_solvent : float, default 1.1 Solvent scattering scale factor. - b_solvent : float, default 50.0 - Solvent B-factor. + d_half : float, default 3.59 + Resolution (A) at which the solvent term is halved; stored as + ``ss_half = 1 / (4 d_half**2)``. + n_exp : float, default 5.0 + Falloff exponent. ``1.0`` reduces the form to ``exp(-B ss)``. erosion_radius : float, default 0.9 Radius in Angstroms for erosion step. - transition : float, optional - Gaussian smoothing sigma for mask edges, in voxels (default - ``radius/4``); smoothing avoids ringing artifacts. optimize_phase : bool, default True Whether to optimize phase offset parameter. initial_phase_offset : float, default 0.0 @@ -114,16 +196,13 @@ def __init__( if model is None: self.model = None self.max_radius_angstrom = None - self.transition = transition # Register parameters with default values (will be overwritten by load_state_dict) self.log_k_solvent = nn.Parameter( torch.log( torch.tensor(k_solvent, dtype=self.float_type, device=self.device) ) ) - self.b_solvent = nn.Parameter( - torch.tensor(b_solvent, dtype=self.float_type, device=self.device) - ) + self._init_falloff(d_half, n_exp) if self.optimize_phase: self.phase_offset = nn.Parameter( torch.tensor( @@ -158,21 +237,8 @@ def __init__( ) else: k_solvent = k_solvent.to(dtype=self.float_type, device=self.device) - if not isinstance(b_solvent, torch.Tensor): - b_solvent = torch.tensor( - b_solvent, dtype=self.float_type, device=self.device - ) - else: - b_solvent = b_solvent.to(dtype=self.float_type, device=self.device) self.log_k_solvent = nn.Parameter(torch.log(k_solvent)) - self.b_solvent = nn.Parameter(b_solvent) - - # Transition width for Gaussian smoothing (in voxels) - if transition is not None: - self.transition = transition - else: - # Default: use a fraction of solvent_radius converted to voxels - self.transition = self.model.get_radius(radius) / 4.0 + self._init_falloff(d_half, n_exp) # Phase offset parameter to align solvent phases with protein phases # This is critical because FFT of a mask gives arbitrary phases @@ -190,6 +256,70 @@ def __init__( ) self._cache = TensorDict() + def _init_falloff(self, d_half, n_exp): + """Register ``log_ss_half`` / ``log_n_exp`` from a resolution and an exponent.""" + ss_half = 1.0 / (4.0 * float(d_half) ** 2) + for name, value in (("log_ss_half", ss_half), ("log_n_exp", float(n_exp))): + setattr( + self, + name, + nn.Parameter( + torch.log( + torch.tensor( + value, dtype=self.float_type, device=self.device + ) + ) + ), + ) + + def ss_half(self) -> torch.Tensor: + """Half-point of the solvent falloff in ``(sin(theta)/lambda)**2``, clamped.""" + return torch.exp(self.log_ss_half).clamp(*SS_HALF_BOUNDS) + + def n_exp(self) -> torch.Tensor: + """Falloff exponent, clamped. ``1`` is a Debye-Waller factor.""" + return torch.exp(self.log_n_exp).clamp(*N_EXP_BOUNDS) + + def k_solvent(self) -> torch.Tensor: + """Solvent scattering scale.""" + return torch.exp(self.log_k_solvent.clamp(min=-10.0, max=10.0)) + + def damping(self, s_half_sq: torch.Tensor) -> torch.Tensor: + """``exp(-ln2 * (ss / ss_half)**n)`` at ``ss = (sin(theta)/lambda)**2``. + + Parameters + ---------- + s_half_sq : torch.Tensor + ``(sin(theta)/lambda)**2`` per reflection. + + Returns + ------- + torch.Tensor + Falloff factor in ``[0, 1]``, same shape as the input. + """ + ratio = (s_half_sq / self.ss_half()).clamp(min=1e-12) + return torch.exp((-_LN2 * ratio.pow(self.n_exp())).clamp(min=-30.0)) + + def b_solvent_equivalent(self, s_half_sq: torch.Tensor) -> float: + """The single ``B`` whose ``exp(-B ss)`` best matches this falloff. + + A reporting quantity: PDB ``REMARK 3`` and mmCIF have a field for a solvent + B-factor and the fitted form has none, so it is back-fitted by least squares on + ``log(damping)`` over the reflections actually present, weighted by the damping + itself so the fit follows the range where the solvent contributes. + """ + with torch.no_grad(): + ss = s_half_sq.detach().flatten() + ss = ss[ss > 0] + if ss.numel() == 0: + return 0.0 + d = self.damping(ss) + w = d.clamp(min=1e-6) + # log d = -B ss, through the origin: B = -sum(w ss log d) / sum(w ss^2) + num = (w * ss * torch.log(d.clamp(min=1e-30))).sum() + den = (w * ss * ss).sum().clamp(min=1e-30) + return float(-num / den) + def get_solvent_mask(self): """ Generate solvent mask following Phenix's three-step process. @@ -244,16 +374,33 @@ def get_solvent_mask(self): # grids, where the SF code's 1024 would OOM (denser intermediates). ATOM_CHUNK = 256 - voxel_size = self.real_space_grid[3, 3, 3] - self.real_space_grid[2, 2, 2] - local_offsets = _get_radius_offsets( - voxel_size, self.max_radius_angstrom, device - ) # (R, 3) int — sphere voxels relative to atom center - grid_dims = torch.tensor(grid_shape, dtype=torch.long, device=device) grid_shape_float = grid_dims.float() inv_grid = 1.0 / grid_shape_float G = frac.T @ frac # metric tensor: r²_cart = diff_frac · G · diff_frac + # The offsets are enumerated around the atom's nearest grid NODE, but every + # distance is then measured from the atom's true position, which sits up to + # half a voxel diagonal away. The search radius carries that slack so the + # enumerated set is a guaranteed superset of the voxels the classification + # below can accept; without it, voxels genuinely inside + # `vdw + solvent_radius` of the atom fall outside the ball around the node, + # are never tested, and default to bulk solvent. + signs = torch.tensor( + [[1.0, 1.0, 1.0], [1.0, 1.0, -1.0], [1.0, -1.0, 1.0], [-1.0, 1.0, 1.0]], + dtype=frac.dtype, + device=device, + ) + half_voxel_diagonal = 0.5 * float( + ((signs * inv_grid.to(frac.dtype)) @ frac.T).norm(dim=1).max() + ) + local_offsets = _voxel_offsets_within( + self.max_radius_angstrom + half_voxel_diagonal, + grid_dims, + frac, + device, + ) # (R, 3) int — candidate voxels relative to the atom's grid node + xyz_frac = xyz @ inv_frac.T # (N, 3) xyz_frac_wrapped = xyz_frac % 1.0 center_idx = torch.round( @@ -352,27 +499,25 @@ def get_solvent_mask(self): ) # --- Step 3: erosion --- - # A boundary voxel becomes solvent iff any voxel within + # A boundary voxel becomes solvent iff any voxel strictly within # `erosion_radius` is bulk solvent: dilate `definitely_solvent` by the # spherical structuring element, then intersect with `boundary_mask`. - # Two paths, dispatched on device, producing the exact same mask: - # CPU roll-OR over the cached sphere offsets is bandwidth-bound and - # beats conv3d on a small kernel, while on GPU conv3d fuses to one + # Two paths, dispatched on device, producing the exact same mask because + # both are built from the same offset list: CPU roll-OR is bandwidth-bound + # and beats conv3d on a small kernel, while on GPU conv3d fuses to one # launch instead of one kernel per offset. + sphere_offsets = _voxel_offsets_within( + self.erosion_radius, grid_dims, frac, device, strict=True + ) # (R, 3) int if torch.device(device).type == "cuda": - half_k = int(torch.ceil(self.erosion_radius / voxel_size.min()).item()) + half_k = int(sphere_offsets.abs().max().item()) K = 2 * half_k + 1 - offs = torch.arange( - -half_k, half_k + 1, device=device, dtype=voxel_size.dtype - ) - dx = offs.view(-1, 1, 1) * voxel_size[0] - dy = offs.view(1, -1, 1) * voxel_size[1] - dz = offs.view(1, 1, -1) * voxel_size[2] - kernel = ( - ((dx * dx + dy * dy + dz * dz) <= self.erosion_radius**2) - .to(self.log_k_solvent.dtype) - .view(1, 1, K, K, K) + kernel = torch.zeros( + (K, K, K), dtype=self.log_k_solvent.dtype, device=device ) + ki = sphere_offsets + half_k + kernel[ki[:, 0], ki[:, 1], ki[:, 2]] = 1.0 + kernel = kernel.view(1, 1, K, K, K) solv_float = definitely_solvent.to(self.log_k_solvent.dtype).view( 1, 1, *grid_shape ) @@ -381,9 +526,6 @@ def get_solvent_mask(self): dilated_solvent = neighbour_count.squeeze(0).squeeze(0) > 0.5 del solv_float, solv_padded, neighbour_count else: - sphere_offsets = _get_radius_offsets( - voxel_size, self.erosion_radius, device - ) # (R, 3) int dilated_solvent = torch.zeros_like(definitely_solvent) for i in range(sphere_offsets.shape[0]): dz_, dy_, dx_ = sphere_offsets[i].tolist() @@ -397,7 +539,6 @@ def get_solvent_mask(self): protein_with_boundary = (protein_mask | boundary_mask) & (~voxels_to_flip) solvent_mask = ~protein_with_boundary - self.register_buffer("protein_mask", protein_with_boundary) self.register_buffer("solvent_mask", solvent_mask) if self.verbose > 1: @@ -414,58 +555,15 @@ def get_solvent_mask(self): return self.solvent_mask def update_solvent(self): - """Rebuild the solvent mask and its smoothed form from current coordinates. + """Rebuild the solvent mask from current coordinates and drop the mask-derived cache. - Call after the model's coordinates change; ``Scaler`` also has to drop its - cached ``_f_sol_raw`` for the new mask to reach ``F_calc``. + Prefer :meth:`~torchref.scaling.scaler_base.ScalerBase.update_solvent`, which also + clears the scaler's own ``_f_sol_raw``; that one is what ``F_calc`` reads. Calling + this directly refreshes the mask but leaves the scaler on the old ``F_sol``. """ self.get_solvent_mask() - self.smooth_solvent_mask() - - def smooth_solvent_mask(self): - """Gaussian-smooth ``solvent_mask`` (σ = ``self.transition`` voxels). - - Registers and returns the ``mask_smoothed`` buffer; requires - :meth:`get_solvent_mask` to have run. - """ - if not hasattr(self, "solvent_mask"): - raise ValueError( - "Solvent mask not computed. Call get_solvent_mask() first." - ) - import torch.nn.functional as F - - mask_float = self.solvent_mask.to(dtype=self.log_k_solvent.dtype) - sigma = self.transition - kernel_size = int(4 * sigma + 1) - if kernel_size % 2 == 0: - kernel_size += 1 - - x = torch.arange( - kernel_size, dtype=self.log_k_solvent.dtype, device=self.device - ) - x = x - kernel_size // 2 - gauss_1d = torch.exp(-(x**2) / (2 * sigma**2)) - gauss_1d = gauss_1d / gauss_1d.sum() - - pad = kernel_size // 2 - mask = mask_float.unsqueeze(0).unsqueeze(0) # (1, 1, D, H, W) - - # Separable Gaussian: three 1D conv3d passes, identical to the full 3D - # outer-product conv but O(3·K·V) instead of O(K³·V). Padding is circular - # because crystallographic boundaries are periodic; each 1D conv shrinks - # only its own axis back to the original size. - mask = F.pad(mask, (pad, pad, pad, pad, pad, pad), mode="circular") - mask = F.conv3d(mask, gauss_1d.view(1, 1, 1, 1, kernel_size)) - mask = F.conv3d(mask, gauss_1d.view(1, 1, 1, kernel_size, 1)) - mask = F.conv3d(mask, gauss_1d.view(1, 1, kernel_size, 1, 1)) - - mask_smoothed = mask.squeeze(0).squeeze(0) - self.register_buffer("mask_smoothed", mask_smoothed) - - assert torch.isfinite( - self.mask_smoothed - ).all(), "Non-finite values in solvent mask" - return self.mask_smoothed + # The per-hkl cache is the FFT of the mask, so a new mask invalidates all of it. + self._cache = TensorDict() def get_rec_solvent(self, hkl): """ @@ -486,10 +584,11 @@ def get_rec_solvent(self, hkl): """ assert hasattr( - self, "mask_smoothed" - ), "Smoothed solvent mask not computed. Call smooth_solvent_mask() first." + self, "solvent_mask" + ), "Solvent mask not computed. Call get_solvent_mask() first." + mask = self.solvent_mask.to(dtype=self.log_k_solvent.dtype) fsol = extract_structure_factor_from_grid( - ifft(self.mask_smoothed, self.model.cell.volume), hkl + ifft(mask, self.model.cell.volume), hkl ).detach() assert torch.isfinite( fsol @@ -500,9 +599,9 @@ def forward(self, hkl, update_fsol=False, F_protein=None): """ Compute solvent contribution to structure factors at given HKL. - Differentiable w.r.t. ``k_solvent``, ``b_solvent`` and ``phase_offset``. - Takes ``f_sol`` (the FFT of the *smoothed* mask) from a per-hkl cache, - applies the B-factor damping ``exp(-B s^2)`` with ``s = sin(θ)/λ``, + Differentiable w.r.t. ``log_k_solvent``, ``log_ss_half``, ``log_n_exp`` and + ``phase_offset``. Takes ``f_sol`` (the FFT of the binary mask) from a per-hkl + cache, applies :meth:`damping` at ``ss = (sin(θ)/λ)**2``, blends mask phases toward the protein phases when ``optimize_phase`` and ``F_protein`` are both given (``phase_offset`` 0 = mask phases, ±π = protein phases), and scales by ``k_solvent``. @@ -542,13 +641,8 @@ def forward(self, hkl, update_fsol=False, F_protein=None): s = torch.norm(scattering_vectors, dim=1) / 2.0 # This is sin(θ)/λ s_squared = s**2 # Now s² is correct for B-factor formula - # Isotropic Debye-Waller damping exp(-B * s²) - b_solvent = self.b_solvent - k_solvent = torch.exp(self.log_k_solvent.clamp(min=-10.0, max=10.0)) - exp = -b_solvent.clamp(min=-500.0, max=500.0) * s_squared - b_factor_term = torch.exp( - exp.clamp(min=-10.0, max=10.0) - ) # Clamp to avoid overflow + falloff = self.damping(s_squared) + k_solvent = self.k_solvent() # Phase handling if self.optimize_phase and F_protein is not None: @@ -573,8 +667,7 @@ def forward(self, hkl, update_fsol=False, F_protein=None): # No phase adjustment - use mask phases as-is phase_adjusted_f_sol = f_sol - # Scale by k_solvent and apply B-factor - f_solvent = k_solvent * phase_adjusted_f_sol * b_factor_term + f_solvent = k_solvent * phase_adjusted_f_sol * falloff assert torch.isfinite( f_solvent @@ -583,6 +676,6 @@ def forward(self, hkl, update_fsol=False, F_protein=None): def parameters(self): """Refinable solvent parameters as a list (phase offset only if refined).""" - return [self.log_k_solvent, self.b_solvent] + ( + return [self.log_k_solvent, self.log_ss_half, self.log_n_exp] + ( [self.phase_offset] if self.optimize_phase else [] )