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numpy ; extra == 'docs' - torch ; extra == 'docs' requires_python: '>=3.9' -- pypi: https://files.pythonhosted.org/packages/f8/22/d7f2fabdba4fae9f3b570e5605d5eb4500dcb7b770d3217dca4428484b17/ruff-0.15.8-py3-none-manylinux_2_17_x86_64.manylinux2014_x86_64.whl - name: ruff - version: 0.15.8 - sha256: 0f29b989a55572fb885b77464cf24af05500806ab4edf9a0fd8977f9759d85b1 - requires_python: '>=3.7' - pypi: https://files.pythonhosted.org/packages/f8/9b/c108cdb55560eaf253f0cbdb61b29971e9fb34d9c3499b0e96e4e60ed8a5/pyzmq-27.1.0-cp312-abi3-manylinux_2_26_x86_64.manylinux_2_28_x86_64.whl name: pyzmq version: 27.1.0 @@ -11165,35 +11328,15 @@ packages: - requests>=2.32.3,<3.0.0 - scipy>=1.14.1,<2.0.0 requires_python: '>=3.10,<4.0' -- pypi: https://files.pythonhosted.org/packages/ff/79/6df7b2ee763d619cda2fb4fea498e5f79d984dae304d45a8999b80d6cf5c/pillow-12.1.1-cp312-cp312-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl - name: pillow - version: 12.1.1 - sha256: 7aac39bcf8d4770d089588a2e1dd111cbaa42df5a94be3114222057d68336bd0 +- pypi: https://files.pythonhosted.org/packages/fd/7b/122376b1fd3c62c1ed9dc80c931ace4844b3c55407b6fb2d199377c9736f/pydantic-2.13.4-py3-none-any.whl + name: pydantic + version: 2.13.4 + sha256: 45a282cde31d808236fd7ea9d919b128653c8b38b393d1c4ab335c62924d9aba requires_dist: - - furo ; extra == 'docs' - - olefile ; extra == 'docs' - - sphinx>=8.2 ; extra == 'docs' - - sphinx-autobuild ; extra == 'docs' - - sphinx-copybutton ; extra == 'docs' - - sphinx-inline-tabs ; extra == 'docs' - - sphinxext-opengraph ; extra == 'docs' - - olefile ; extra == 'fpx' - - olefile ; extra == 'mic' - - arro3-compute ; extra == 'test-arrow' - - arro3-core ; extra == 'test-arrow' - - nanoarrow ; extra == 'test-arrow' - - pyarrow ; extra == 'test-arrow' - - check-manifest ; extra == 'tests' - - coverage>=7.4.2 ; extra == 'tests' - - defusedxml ; extra == 'tests' - - markdown2 ; extra == 'tests' - - olefile ; extra == 'tests' - - packaging ; extra == 'tests' - - pyroma>=5 ; extra == 'tests' - - pytest ; extra == 'tests' - - pytest-cov ; extra == 'tests' - - pytest-timeout ; extra == 'tests' - - pytest-xdist ; extra == 'tests' - - trove-classifiers>=2024.10.12 ; extra == 'tests' - - defusedxml ; extra == 'xmp' - requires_python: '>=3.10' + - annotated-types>=0.6.0 + - pydantic-core==2.46.4 + - typing-extensions>=4.14.1 + - typing-inspection>=0.4.2 + - email-validator>=2.0.0 ; extra == 'email' + - tzdata ; python_full_version >= '3.9' and sys_platform == 'win32' and extra == 'timezone' + requires_python: '>=3.9' diff --git a/pyproject.toml b/pyproject.toml index 16f17f7e..3166922d 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -5,6 +5,7 @@ requires = ["hatchling"] [dependency-groups] analysis = [ "ipython", + "joblib", "marimo", "matplotlib", "mdtraj", @@ -29,7 +30,8 @@ dependencies = [ "einx<0.4", "hydra-core", "loguru", - "omegaconf" + "omegaconf", + "sfcalculator-torch>=0.3.2" ] name = "sampleworks" requires-python = ">= 3.11, <3.14" @@ -86,6 +88,12 @@ rc-foundry = {editable = true, extras = ["rf3"], git = "https://github.com/k-chr [tool.pixi.pypi-dependencies] sampleworks = {editable = true, path = "."} +# Workspace-level override: reciprocalspaceship (sfcalculator-torch transitive dep) +# caps pandas<=2.2.3 in its metadata, but runs fine on 2.3.1; protenix hard-pins +# pandas==2.3.1. Standardize all envs on 2.3.1 to avoid silent downgrades. +[tool.pixi.pypi-options.dependency-overrides] +pandas = "==2.3.1" + [tool.pixi.system-requirements] cuda = "12" @@ -188,11 +196,6 @@ include = ["src/sampleworks/eval/bond_angle_and_length_outlier_eval_script.py"] possibly-missing-attribute = "ignore" [tool.ty.rules] -# Pre-existing type issues across the codebase; warn instead of error -# so ty runs in CI without blocking PRs while the team fixes them. -unresolved-import = "ignore" -unknown-argument = "warn" -unresolved-attribute = "warn" invalid-argument-type = "warn" invalid-assignment = "warn" invalid-method-override = "warn" @@ -201,6 +204,11 @@ no-matching-overload = "warn" not-iterable = "warn" not-subscriptable = "warn" too-many-positional-arguments = "warn" +unknown-argument = "warn" +unresolved-attribute = "warn" +# Pre-existing type issues across the codebase; warn instead of error +# so ty runs in CI without blocking PRs while the team fixes them. +unresolved-import = "ignore" unsupported-operator = "warn" unused-ignore-comment = "warn" unused-type-ignore-comment = "warn" diff --git a/scripts/eval/classify_altloc_regions.py b/scripts/eval/classify_altloc_regions.py index 814d8513..5cb6d1fd 100644 --- a/scripts/eval/classify_altloc_regions.py +++ b/scripts/eval/classify_altloc_regions.py @@ -415,7 +415,7 @@ def main(args: argparse.Namespace) -> None: ) ) - out_df = pd.DataFrame(all_rows, columns=OUTPUT_COLUMNS) + out_df = pd.DataFrame(all_rows, columns=pd.Index(OUTPUT_COLUMNS)) args.output_file.parent.mkdir(parents=True, exist_ok=True) out_df.to_csv(args.output_file, index=False) logger.info(f"Wrote {len(out_df)} classified spans to {args.output_file}") diff --git a/src/sampleworks/eval/generate_synthetic_density.py b/src/sampleworks/eval/generate_synthetic_density.py index 693db47a..755ee2d7 100644 --- a/src/sampleworks/eval/generate_synthetic_density.py +++ b/src/sampleworks/eval/generate_synthetic_density.py @@ -4,24 +4,14 @@ import traceback from dataclasses import dataclass, field from pathlib import Path -from typing import cast, ClassVar +from typing import ClassVar import torch -from atomworks.io.transforms.atom_array import remove_waters -from biotite.structure import AtomArray, AtomArrayStack from joblib import delayed, Parallel from loguru import logger from sampleworks.core.forward_models.xray.real_space_density import XMap_torch -from sampleworks.eval.structure_utils import apply_selection -from sampleworks.utils.atom_array_utils import ( - AltlocInfo, - detect_altlocs, - keep_amino_acids, - keep_polymer, - load_structure_with_altlocs, - remove_hydrogens, - save_structure_to_cif, -) +from sampleworks.eval.synthetic_utils import load_structure_for_synthetic_reward +from sampleworks.utils.atom_array_utils import save_structure_to_cif from sampleworks.utils.density_utils import compute_density_from_atomarray from sampleworks.utils.torch_utils import try_gpu @@ -97,79 +87,6 @@ def from_dict(cls, row: dict[str, str]) -> "BatchRow": ) -def assign_occupancies( - atom_array: AtomArray | AtomArrayStack, - altloc_info: AltlocInfo, - mode: str, - occ_values: list[float] | None = None, -) -> AtomArray | AtomArrayStack: - """Assign occupancy values to atoms based on their altloc membership. - - Parameters - ---------- - atom_array - Structure to modify - altloc_info - Detected altloc information from detect_altlocs() - mode - Assignment mode: 'default' (no change), 'uniform' (1/n_altlocs each), - or 'custom' (user-specified values) - occ_values - For 'custom' mode: list of occupancy values [0.0-1.0] assigned to altlocs - in sorted order (e.g., [0.3, 0.7] assigns 0.3 to altloc 'A', 0.7 to 'B'). - If fewer values than altlocs, remaining altlocs get occupancy 0. - - Returns - ------- - AtomArray | AtomArrayStack - Modified structure with updated occupancies - - Raises - ------ - ValueError - If 'custom' mode is requested but no altlocs exist, or if occ_values - is None in custom mode, or if any occupancy value is outside [0.0, 1.0] - """ - if mode == "default": - return atom_array - - if not altloc_info.altloc_ids: - if mode == "custom": - raise ValueError( - "Custom occupancy mode was requested, but the structure has no altlocs." - ) - logger.warning("No altlocs detected, using default occupancies") - return atom_array - - result = atom_array.copy() - occupancy = result.occupancy - - if mode == "uniform": - n_altlocs = len(altloc_info.altloc_ids) - uniform_occ = 1.0 / n_altlocs - for altloc in altloc_info.altloc_ids: - occupancy[altloc_info.atom_masks[altloc]] = uniform_occ - - elif mode == "custom": - if occ_values is None: - raise ValueError("occ_values required for custom mode") - for i, v in enumerate(occ_values): - if not 0.0 <= v <= 1.0: - raise ValueError(f"Occupancy value {v} at index {i} is out of range [0.0, 1.0]") - - if len(occ_values) != len(altloc_info.altloc_ids): - logger.warning( - f"Expected {len(altloc_info.altloc_ids)} occupancy values, got {len(occ_values)}. " - "The missing values are automatically set to 0." - ) - occ_values = occ_values + [0.0] * (len(altloc_info.altloc_ids) - len(occ_values)) - - for altloc, occ in zip(sorted(altloc_info.altloc_ids), occ_values): - occupancy[altloc_info.atom_masks[altloc]] = occ - - return cast(AtomArray, result) - - def save_density(density: torch.Tensor, xmap_torch: XMap_torch, output_path: Path) -> None: """Save a density map to disk in CCP4 format. @@ -261,54 +178,18 @@ def _process_single_row( If True, save the processed structure to a CIF file in the input directory. Default is True. """ structure_path = base_dir / row.filename - if not structure_path.exists(): - logger.error(f"Structure not found: {structure_path}") - return - - try: - atom_array = load_structure_with_altlocs(structure_path) - except Exception as e: - logger.error( - f"Failed to load {row.filename} ({type(e).__name__}): {e}\n" - f"{''.join(traceback.format_tb(e.__traceback__))}" - ) - return - - try: - atom_array = apply_selection(atom_array, row.selection) - except ValueError as e: - logger.error(f"Selection error for {row.filename}: {e}") + atom_array = load_structure_for_synthetic_reward( + structure_path, + occupancy_mode=occ_mode, + occupancy_values=row.occ_values, + strip_hydrogens=strip_hydrogens, + strip_waters=strip_waters, + strip_ligands=strip_ligands, + selection=row.selection, + ) + if atom_array is None: return - atom_array = remove_hydrogens(atom_array) if strip_hydrogens else atom_array - atom_array = remove_waters(atom_array) if strip_waters else atom_array - # This is currently a sort of hacky way to remove ligands by keeping only polymer atoms - # TODO: there's probably a more robust way to do this - atom_array = keep_polymer(keep_amino_acids(atom_array)) if strip_ligands else atom_array - - altloc_info = detect_altlocs(atom_array) # ty: ignore[invalid-argument-type] - if row.occ_values: - if occ_mode != "custom": - logger.warning( - f"Custom occupancy values provided for {row.filename}, " - f"but occ_mode is '{occ_mode}'. Using 'custom' mode." - ) - occ_mode = "custom" - try: - atom_array = assign_occupancies(atom_array, altloc_info, "custom", row.occ_values) - except ValueError as e: - logger.error(f"Occupancy assignment error for {row.filename}: {e}") - raise - elif occ_mode in {"uniform", "default"}: - try: - atom_array = assign_occupancies(atom_array, altloc_info, occ_mode) - except ValueError as e: - logger.error(f"Occupancy assignment error for {row.filename}: {e}") - raise - else: - logger.error(f"Invalid occupancy mode '{occ_mode}' for {row.filename}") - raise ValueError(f"Invalid occupancy mode '{occ_mode}'") - try: density, xmap_torch = compute_density_from_atomarray( atom_array, resolution=resolution, em_mode=em_mode, device=device @@ -395,6 +276,9 @@ def process_batch( rows = load_batch_csv(csv_path) logger.info(f"Processing {len(rows)} structures from {csv_path} using {n_jobs} jobs") + # TODO(`#242`): When device is CUDA and n_jobs > 1, each loky worker gets its own + # CUDA context, risking GPU memory contention or OOM errors. Consider explicit + # per-worker device assignment and/or n_jobs capping. Same issue in SF script. Parallel(n_jobs=n_jobs, backend="loky")( delayed(_process_single_row)( row=row, diff --git a/src/sampleworks/eval/generate_synthetic_sf.py b/src/sampleworks/eval/generate_synthetic_sf.py new file mode 100644 index 00000000..6b64d367 --- /dev/null +++ b/src/sampleworks/eval/generate_synthetic_sf.py @@ -0,0 +1,676 @@ +"""Generate synthetic structure factor amplitudes via SFcalculator-torch. + +Produces an MTZ file of |Fmodel| (or |Fprotein| if not simulate solvent and +scale) for each input PDB/mmCIF structure. The MTZ file has dummy values for +SIGFP and optionally R-free flag column. Each structure can be optionally +overridden with unit cell, space group, atom selection, and occupancy. +""" + +import argparse +import csv +import sys +import traceback +from dataclasses import dataclass, field +from pathlib import Path +from typing import Any, ClassVar + +import gemmi +import numpy as np +import reciprocalspaceship as rs +import reciprocalspaceship.utils +import torch +from biotite.structure import AtomArray +from loguru import logger +from sampleworks.eval.synthetic_utils import ( + load_structure_for_synthetic_reward, + validate_occupancy_values, +) +from sampleworks.utils.atom_array_utils import BLANK_ALTLOC_IDS +from sampleworks.utils.torch_utils import try_gpu +from SFC_Torch import SFcalculator +from SFC_Torch.io import array2hier, PDBParser + + +@dataclass +class BatchRowForMTZ: + """A row from the batch processing CSV file. Each row represents one structure. + + Attributes + ---------- + filename + Path to the structure file (relative to base_dir, which is meant to be the + parent directory of all structures.) + mtzfile + Optional custom output filename for the MTZ + unit_cell + Optional unit cell to override the one in the structure file + space_group + Optional space group to override the one in the structure file. Accepts any + string (e.g. "P 21 21 2") or integer (space group number, e.g. 18) that gemmi + can convert to a SpaceGroup object, which is then converted to the international + notation (Hermann-Mauguin string). See gemmi documentation for more details + (https://gemmi.readthedocs.io/en/latest/symmetry.html#spacegroup). + selection + Optional atom selection string in pyMOL-like syntax (e.g., 'chain A and resi 10-50') + occupancy_values + Custom list of occupancy values for altlocs, must be in range [0.0, 1.0] + """ + + VALID_EXTENSIONS: ClassVar[frozenset[str]] = frozenset({".cif", ".mmcif"}) + LEGACY_EXTENSIONS: ClassVar[frozenset[str]] = frozenset({".pdb", ".ent"}) + + filename: Path | str + mtzfile: str | None = None + unit_cell: gemmi.UnitCell | None = None + space_group: str | None = None + selection: str | None = None + occupancy_values: list[float] = field(default_factory=list) + + def __post_init__(self) -> None: + ext = Path(self.filename).suffix.lower() + all_supported = self.VALID_EXTENSIONS | self.LEGACY_EXTENSIONS + if ext not in all_supported: + raise ValueError( + f"Invalid file extension '{ext}' for '{self.filename}'. " + f"Expected one of: {', '.join(sorted(all_supported))}" + ) + if ext in self.LEGACY_EXTENSIONS: + logger.warning( + f"'{ext}' is a legacy PDB format and support may be removed in a future version. " + "Prefer .cif or .mmcif (mmCIF format)." + ) + validate_occupancy_values(self.occupancy_values) + + @classmethod + def from_dict(cls, row: dict[str, Any]) -> "BatchRowForMTZ": + """Create a BatchRowForMTZ from a CSV row dictionary. + + CSV columns: + - filename (required): e.g. '1abc.cif', relative to base_dir + - mtzfile: e.g. 'output/1abc.mtz' + - unit_cell (six floats separated by ':'): e.g. '1.0:1.0:1.0:90.0:90.0:90.0' + in units of Angstroms and degrees + - space_group (number or Hermann-Mauguin string): e.g. '18' or 'P 21 21 2' + - occupancy_values (colon-separated floats summing to 1.0): e.g. '0.3:0.7' + - selection (PyMOL-like syntax): e.g. 'chain A' + """ + if "filename" not in row: + raise KeyError("CSV is missing required 'filename' column") + + unit_cell: gemmi.UnitCell | None = None + if row.get("unit_cell"): + parts = [float(v.strip()) for v in row["unit_cell"].split(":")] + if len(parts) != 6: + raise ValueError( + f"unit_cell must be 6 colon-separated values (a:b:c:alpha:beta:gamma), " + f"got {len(parts)}: {row['unit_cell']!r}" + ) + unit_cell = gemmi.UnitCell(*parts) + + space_group: str | None = None + if row.get("space_group"): + space_group = row["space_group"] + if space_group.isdigit(): + space_group = gemmi.SpaceGroup(int(space_group)).hm + + occupancy_values: list[float] = [] + if row.get("occupancy_values"): + occupancy_values = [float(v.strip()) for v in row["occupancy_values"].split(":")] + + return cls( + filename=row["filename"], + mtzfile=row.get("mtzfile") or None, + unit_cell=unit_cell, + space_group=space_group, + selection=row.get("selection") or None, + occupancy_values=occupancy_values, + ) + + +def atomarray_to_gemmi( + atom_array: AtomArray, + unit_cell: gemmi.UnitCell | None = None, + space_group: str | None = None, +) -> gemmi.Structure: + """Convert a biotite AtomArray to a gemmi.Structure for SFcalculator. + + Anisotropic B-factors are set to zero since biotite does not store them. + Blank altloc labels are converted from biotite's '' to gemmi's '\\x00'. + + Parameters + ---------- + atom_array + Input structure with occupancy and b_factor annotations + unit_cell + Crystallographic unit cell for the structure. If None, gemmi defaults + to (1.0, 1.0, 1.0, 90.0, 90.0, 90.0) in units of Angstroms and degrees. + space_group + Space group (in Hermann-Mauguin string format) for the structure. If + empty or invalid, SFcalculator defaults to P1. + + Returns + ------- + gemmi.Structure + Structure ready to be wrapped by SFC_Torch.io.PDBParser + """ + n = len(atom_array) + cra_names = [ + f"{atom_array.chain_id[i]}-0-{atom_array.res_name[i]}-{atom_array.atom_name[i]}" + for i in range(n) + ] + # gemmi uses '\x00' for blank altloc + atom_altloc = ["\x00" if a in BLANK_ALTLOC_IDS else a for a in atom_array.altloc_id] + structure: gemmi.Structure = array2hier( + atom_pos=atom_array.coord, + atom_b_aniso=np.zeros((n, 3, 3), dtype=np.float64), + atom_b_iso=atom_array.b_factor, + atom_occ=atom_array.occupancy, + atom_name=atom_array.element, + cra_name=cra_names, + atom_altloc=atom_altloc, + res_id=atom_array.res_id, + ) + if unit_cell is not None: + structure.cell = unit_cell + if space_group is not None: + structure.spacegroup_hm = space_group + return structure + + +def process_amplitudes_to_dataset( + sfc: SFcalculator, + test_fraction: float = 0.05, + seed: int | None = None, + miller_index_column: str = "Hasu_array", + structure_factor_column: str = "Ftotal_asu", + ccp4_convention: bool = False, + sigma_f_scale: float = 0.2, + output_path: Path | None = None, +) -> rs.DataSet: + """Build an rs.DataSet from SFcalculator outputs, optionally writing it as MTZ. + + Parameters + ---------- + sfc: SFcalculator + SFcalculator instance + test_fraction: float + Fraction of reflections to mark as R-free test set (0 disables) + seed: int | None + Optional seed for reproducible R-free flag assignment + miller_index_column: str + Attribute name in SFcalculator for hkl indices + structure_factor_column: str + Attribute name in SFcalculator for structure factors + ccp4_convention: bool + If True, use CCP4 convention for R-free flag assignment. Default + is False, which uses Phenix convention (1 = test, 0 = working). + sigma_f_scale: float + Scale factor to make a fake sigma column from the structure factor amplitude + values so that SFcalculator can load the output MTZ file as synthetic reward + without errors. The actual sigma values only matter when computing R-factor. + output_path: Path | None + If provided, write the dataset to this MTZ file path. + + Returns + ------- + rs.DataSet + Dataset with structure factor amplitudes, fake sigma column, and optionally + R-free flags. + """ + dataset: rs.DataSet = sfc.prepare_dataset(miller_index_column, structure_factor_column) + # assumes the first detected column of dtype F is the structure factor amplitude column + # avoids hardcoding unexposed column name "FMODEL" from sfc.prepare_dataset(). + structure_factor_amplitude_column = dataset.select_mtzdtype( + rs.StructureFactorAmplitudeDtype() + ).columns[0] + sigma_f_column = f"SIG{structure_factor_amplitude_column}" + dataset[sigma_f_column] = dataset[structure_factor_amplitude_column] * sigma_f_scale + dataset[sigma_f_column] = dataset[sigma_f_column].astype(rs.StandardDeviationDtype()) + if test_fraction > 0: + dataset = rs.utils.add_rfree( + dataset, + ccp4_convention=ccp4_convention, + fraction=test_fraction, + seed=seed, + ) + if output_path is not None: + output_path.parent.mkdir(parents=True, exist_ok=True) + dataset.write_mtz(str(output_path)) + logger.info(f"Saved structure factors to {output_path}") + return dataset + + +def _process_single_row( + row: BatchRowForMTZ, + base_dir: Path, + output_dir: Path, + resolution: float, + scattering_factor_mode: str, + occupancy_mode: str, + test_fraction: float, + seed: int | None, + device: torch.device, + strip_hydrogens: bool = False, + strip_waters: bool = False, + strip_ligands: bool = False, + simulate_solvent_and_scale: bool = False, + save_structure: bool = False, +) -> None: + """Compute synthetic protein structure factors for a single structure. + Assume no anomalous scattering. + + Parameters + ---------- + row + BatchRowForMTZ describing the input structure and optional per-row overrides + base_dir + Base directory for resolving relative structure file paths + output_dir + Directory where output MTZ files will be written + resolution + High-resolution (dmin) limit in Angstroms + scattering_factor_mode + SFcalculator mode: "xray" or "cryoem" + occupancy_mode + Occupancy assignment mode: 'default' (keep file values), 'uniform' + (1/n_altlocs each), or 'custom' (use per-row occupancy_values from BatchRowForMTZ) + test_fraction + Fraction of reflections to mark as R-free test set (0 disables) + seed + Optional seed for reproducible R-free flag assignment + device + PyTorch device for SFcalculator + strip_hydrogens + If True, remove hydrogen atoms before computing structure factors. Default is False. + strip_waters + If True, remove water molecules before computing structure factors. Default is False. + strip_ligands + If True, remove ligand molecules (non-water heteroatoms) before computing structure + factors. Default is False. + simulate_solvent_and_scale + If True, compute bulk solvent and scale factors for Ftotal instead of Fprotein. + Default is False. + save_structure + If True, save the processed structure (after selection and occupancy assignment) + as mmCIF to output_dir. Unit cell and space group are preserved. Default is False. + """ + structure_path = base_dir / row.filename + atom_array = load_structure_for_synthetic_reward( + structure_path, + occupancy_mode=occupancy_mode, + occupancy_values=row.occupancy_values, + strip_hydrogens=strip_hydrogens, + strip_waters=strip_waters, + strip_ligands=strip_ligands, + selection=row.selection, + ) + if atom_array is None: + return + + # Convert to gemmi for SFcalculator + try: + unit_cell = row.unit_cell + space_group = row.space_group + if unit_cell is None or space_group is None: + gemmi_meta = gemmi.read_structure(str(structure_path)) + if unit_cell is None: + unit_cell = gemmi_meta.cell + if space_group is None: + space_group = gemmi_meta.spacegroup_hm + gemmi_structure = atomarray_to_gemmi(atom_array, unit_cell, space_group) + except Exception as e: + logger.error( + f"Failed to convert {row.filename} to gemmi ({type(e).__name__}): {e}\n" + f"{''.join(traceback.format_tb(e.__traceback__))}" + ) + return + + if save_structure: + structure_output_path = output_dir / f"{structure_path.stem}_sf_input.cif" + structure_output_path.parent.mkdir(parents=True, exist_ok=True) + try: + gemmi_structure.make_mmcif_document().write_file(str(structure_output_path)) + logger.info(f"Saved processed structure to {structure_output_path}") + except Exception as e: + logger.error( + f"Failed to save structure for {row.filename} ({type(e).__name__}): {e}\n" + f"{''.join(traceback.format_tb(e.__traceback__))}" + ) + + # Compute structure factors + try: + sfc = SFcalculator( + pdbmodel=PDBParser(gemmi_structure), + mtzdata=None, + dmin=resolution, + mode=scattering_factor_mode, + anomalous=False, + set_experiment=False, + device=device, + ) + logger.debug( + f"SFC info for {row.filename}: cell: {sfc.unit_cell}, " + f"space group: {sfc.space_group.hm}, " + f"n_atoms: {len(sfc.atom_pos_orth)}" + ) + sfc.calc_fprotein() + if simulate_solvent_and_scale: + sfc.inspect_data() + sfc.calc_fsolvent() + sfc.init_scales(requires_grad=False) + sfc.calc_ftotal() + F_attribute = "Ftotal_asu" + else: + F_attribute = "Fprotein_asu" + logger.debug(f"Computed {F_attribute} for {row.filename} on {device}") + except Exception as e: + logger.error( + f"Failed to compute for {row.filename} ({type(e).__name__}): {e}\n" + f"{''.join(traceback.format_tb(e.__traceback__))}" + ) + return + + # Output MTZ file + output_path = output_dir / (row.mtzfile or f"{structure_path.stem}_{resolution:.2f}A.mtz") + try: + process_amplitudes_to_dataset( + sfc, + structure_factor_column=F_attribute, + test_fraction=test_fraction, + seed=seed, + output_path=output_path, + ) + except Exception as e: + logger.error( + f"Failed to write MTZ for {row.filename} to {output_path} " + f"({type(e).__name__}): {e}\n" + f"{''.join(traceback.format_tb(e.__traceback__))}" + ) + + +def load_batch_csv(csv_path: Path) -> list[BatchRowForMTZ]: + """Load and parse a CSV file for batch processing. + + Parameters + ---------- + csv_path + Path to CSV file with columns: filename (required), mtzfile, unit_cell, + space_group, selection, occupancy_values (all optional) + + Returns + ------- + list[BatchRowForMTZ] + List of validated batch processing rows + + Raises + ------ + KeyError + If the CSV is missing the required 'filename' column + """ + rows = [] + with open(csv_path) as f: + reader = csv.DictReader(f) + if reader.fieldnames is None or "filename" not in reader.fieldnames: + raise KeyError(f"CSV file '{csv_path}' is missing required 'filename' column") + for row in reader: + rows.append(BatchRowForMTZ.from_dict(row)) + return rows + + +def process_batch( + csv_path: Path, + base_dir: Path, + output_dir: Path, + resolution: float, + scattering_factor_mode: str, + occupancy_mode: str, + test_fraction: float, + seed: int | None, + device: torch.device, + n_jobs: int = -1, + strip_hydrogens: bool = False, + strip_waters: bool = False, + strip_ligands: bool = False, + simulate_solvent_and_scale: bool = False, + save_structure: bool = False, +) -> None: + """Process multiple structures from a CSV file in batch mode. + + Parameters + ---------- + csv_path + Path to CSV file listing structures to process + base_dir + Base directory for resolving relative structure file paths + output_dir + Directory where output MTZ files will be written + resolution + High-resolution (dmin) limit in Angstroms + scattering_factor_mode + Scattering factor type: 'xray' or 'cryoem' + occupancy_mode + Occupancy assignment mode: 'default', 'uniform', or 'custom' + test_fraction + Fraction of reflections to mark as R-free test set (0 disables) + seed + Optional seed for reproducible R-free flag assignment + device + PyTorch device for computation + n_jobs + Number of parallel jobs. -1 means use all available CPUs. + strip_hydrogens + If True, remove hydrogen atoms before computing structure factors. + strip_waters + If True, remove water molecules before computing structure factors. + strip_ligands + If True, keep only polymer amino-acid atoms (removes ligands and waters). + simulate_solvent_and_scale + If True, compute bulk solvent and scale factors in addition to F_protein. + save_structure + If True, save each processed structure as mmCIF to output_dir. + """ + from joblib import delayed, Parallel + + rows = load_batch_csv(csv_path) + logger.info(f"Processing {len(rows)} structures from {csv_path} using {n_jobs} jobs") + + # TODO(`#242`): When device is CUDA and n_jobs > 1, each loky worker gets its own + # CUDA context, risking GPU memory contention or OOM errors. Consider explicit + # per-worker device assignment and/or n_jobs capping. Same issue in density script. + Parallel(n_jobs=n_jobs, backend="loky")( + delayed(_process_single_row)( + row=row, + base_dir=base_dir, + output_dir=output_dir, + resolution=resolution, + scattering_factor_mode=scattering_factor_mode, + occupancy_mode=occupancy_mode, + test_fraction=test_fraction, + seed=seed, + device=device, + strip_hydrogens=strip_hydrogens, + strip_waters=strip_waters, + strip_ligands=strip_ligands, + simulate_solvent_and_scale=simulate_solvent_and_scale, + save_structure=save_structure, + ) + for row in rows + ) + + +def parse_args() -> argparse.Namespace: + parser = argparse.ArgumentParser( + description="Generate synthetic structure factor amplitudes from atomic structures" + ) + + input_group = parser.add_argument_group("Input Options") + input_group.add_argument( + "--structure", "-s", type=Path, help="Path to input structure file (mmCIF or PDB)" + ) + input_group.add_argument("--batch-csv", type=Path, help="Path to CSV file for batch processing") + input_group.add_argument( + "--base-dir", + type=Path, + default=Path("."), + help="Base directory for relative paths in CSV, not used in single-structure mode", + ) + + selection_group = parser.add_argument_group("Selection Options") + selection_group.add_argument( + "--selection", + type=str, + help="Atom selection (e.g., 'chain A and resi 10-50' or 'chain A and resi 10')", + ) + + occupancy_group = parser.add_argument_group("Occupancy Options") + occupancy_group.add_argument( + "--occupancy-mode", + choices=["default", "uniform", "custom"], + default="default", + help="Occupancy assignment mode", + ) + occupancy_group.add_argument( + "--occupancy-values", + type=str, + help="Colon-separated occupancy values for custom mode (e.g., '0.3:0.7')", + ) + + sf_group = parser.add_argument_group("Structure Factor Options") + sf_group.add_argument( + "--resolution", + "-r", + type=float, + default=1.0, + help="High-resolution (dmin) limit in Angstroms", + ) + sf_group.add_argument( + "--scattering-factor-mode", + choices=["xray", "cryoem"], + default="xray", + help="Scattering factor type", + ) + sf_group.add_argument( + "--simulate-solvent-and-scale", + action="store_true", + help="Compute bulk solvent and overall scale factors (outputs Ftotal instead of Fprotein)", + ) + sf_group.add_argument( + "--remove-hydrogens", + action="store_true", + help="Remove hydrogen atoms before computing structure factors", + ) + sf_group.add_argument( + "--remove-waters", + action="store_true", + help="Remove water molecules before computing structure factors", + ) + sf_group.add_argument( + "--remove-ligands", + action="store_true", + help="Remove ligand molecules (non-water heteroatoms) before computing structure factors", + ) + + rfree_group = parser.add_argument_group("R-free Options") + rfree_group.add_argument( + "--test-fraction", + type=float, + default=0.05, + help="Fraction of reflections flagged as R-free test set (0 disables)", + ) + rfree_group.add_argument( + "--seed", + type=int, + default=None, + help="Random seed for reproducible R-free flag assignment", + ) + + crystal_group = parser.add_argument_group("Crystal Options (single-structure mode only)") + crystal_group.add_argument( + "--unit-cell", + type=str, + help="Unit cell as 'a:b:c:alpha:beta:gamma' (overrides CRYST1 record)", + ) + crystal_group.add_argument( + "--space-group", + type=str, + help="Space group as Hermann-Mauguin string or number (overrides CRYST1 record)", + ) + + output_group = parser.add_argument_group("Output Options") + output_group.add_argument( + "--save-structure", + action="store_true", + help="Save the processed structure (after selection, occupancy assignment) to CIF", + ) + output_group.add_argument("--output", "-o", type=Path, help="Output MTZ file path") + output_group.add_argument( + "--output-dir", type=Path, default=Path("."), help="Output directory for batch mode" + ) + + parallel_group = parser.add_argument_group("Parallelization Options") + parallel_group.add_argument( + "--n-jobs", + type=int, + default=-1, + help="Number of parallel jobs for batch processing (-1 uses all CPUs)", + ) + + return parser.parse_args() + + +def main() -> None: + args = parse_args() + device = try_gpu() + + if args.batch_csv: + process_batch( + csv_path=args.batch_csv, + base_dir=args.base_dir, + output_dir=args.output_dir, + resolution=args.resolution, + scattering_factor_mode=args.scattering_factor_mode, + occupancy_mode=args.occupancy_mode, + test_fraction=args.test_fraction, + seed=args.seed, + device=device, + n_jobs=args.n_jobs, + strip_hydrogens=args.remove_hydrogens, + strip_waters=args.remove_waters, + strip_ligands=args.remove_ligands, + simulate_solvent_and_scale=args.simulate_solvent_and_scale, + save_structure=args.save_structure, + ) + elif args.structure: + row = BatchRowForMTZ.from_dict( + { + "filename": args.structure.name, + "mtzfile": args.output.name if args.output else None, + "unit_cell": args.unit_cell, + "space_group": args.space_group, + "selection": args.selection, + "occupancy_values": args.occupancy_values, + } + ) + _process_single_row( + row=row, + base_dir=args.structure.parent, + output_dir=args.output.parent if args.output else Path("."), + resolution=args.resolution, + scattering_factor_mode=args.scattering_factor_mode, + occupancy_mode=args.occupancy_mode, + test_fraction=args.test_fraction, + seed=args.seed, + device=device, + strip_hydrogens=args.remove_hydrogens, + strip_waters=args.remove_waters, + strip_ligands=args.remove_ligands, + simulate_solvent_and_scale=args.simulate_solvent_and_scale, + save_structure=args.save_structure, + ) + else: + logger.error("Please specify --structure or --batch-csv") + sys.exit(1) + + +if __name__ == "__main__": + main() diff --git a/src/sampleworks/eval/synthetic_utils.py b/src/sampleworks/eval/synthetic_utils.py new file mode 100644 index 00000000..7765bbe3 --- /dev/null +++ b/src/sampleworks/eval/synthetic_utils.py @@ -0,0 +1,196 @@ +"""Shared utilities for synthetic structure factor and density generation.""" + +import math +import traceback +from pathlib import Path + +from atomworks.io.transforms.atom_array import remove_waters +from biotite.structure import AtomArray +from loguru import logger +from sampleworks.eval.structure_utils import apply_selection +from sampleworks.utils.atom_array_utils import ( + AltlocInfo, + detect_altlocs, + keep_amino_acids, + keep_polymer, + load_structure_with_altlocs, + remove_hydrogens, +) + + +def validate_occupancy_values(occupancy_values: list[float]) -> None: + """Raise ValueError if any value is outside [0.0, 1.0] or values don't sum to 1.0.""" + for i, v in enumerate(occupancy_values): + if not 0.0 <= v <= 1.0: + raise ValueError(f"Occupancy value {v} at index {i} is out of range [0.0, 1.0]") + if occupancy_values and not math.isclose(sum(occupancy_values), 1.0): + raise ValueError(f"Occupancy values must sum to 1.0, got {sum(occupancy_values)}") + + +def assign_occupancies( + atom_array: AtomArray, + altloc_info: AltlocInfo, + occupancy_mode: str, + occupancy_values: list[float] | None = None, +) -> AtomArray: + """Assign occupancy values to atoms based on their altloc membership. + + Parameters + ---------- + atom_array + Structure to modify + altloc_info + Detected altloc information from detect_altlocs() + occupancy_mode + Assignment mode: 'default' (no change), 'uniform' (1/n_altlocs each), + or 'custom' (user-specified values) + occupancy_values + For 'custom' mode: list of occupancy values [0.0-1.0] assigned to altlocs + in sorted order (e.g., [0.3, 0.7] assigns 0.3 to altloc 'A', 0.7 to 'B'). + If fewer values than altlocs, remaining altlocs get occupancy 0. + + Returns + ------- + AtomArray + Modified structure with updated occupancies + + Raises + ------ + ValueError + If 'custom' mode is requested but no altlocs exist, or if occupancy_values + is None in custom mode, or if any occupancy value is outside [0.0, 1.0] + """ + if occupancy_mode == "default": + return atom_array + + if not altloc_info.altloc_ids: + if occupancy_mode == "custom": + raise ValueError( + "Custom occupancy mode was requested, but the structure has no altlocs." + ) + logger.warning("No altlocs detected, using default occupancies") + return atom_array + + result = atom_array.copy() + occupancy = result.occupancy + + if occupancy_mode == "uniform": + n_altlocs = len(altloc_info.altloc_ids) + uniform_occ = 1.0 / n_altlocs + for altloc in altloc_info.altloc_ids: + occupancy[altloc_info.atom_masks[altloc]] = uniform_occ + + elif occupancy_mode == "custom": + if occupancy_values is None: + raise ValueError("occupancy_values required for custom mode") + n_altlocs = len(altloc_info.altloc_ids) + if len(occupancy_values) > n_altlocs: + logger.warning( + f"Got {len(occupancy_values)} occupancy values but structure " + f"has {n_altlocs} altlocs. Extra values will be ignored." + ) + occupancy_values = occupancy_values[:n_altlocs] + elif len(occupancy_values) < n_altlocs: + logger.warning( + f"Got {len(occupancy_values)} occupancy values but structure " + f"has {n_altlocs} altlocs. Missing values are automatically set to 0." + ) + occupancy_values = occupancy_values + [0.0] * (n_altlocs - len(occupancy_values)) + validate_occupancy_values(occupancy_values) + for altloc, occupancy_value in zip(sorted(altloc_info.altloc_ids), occupancy_values): + occupancy[altloc_info.atom_masks[altloc]] = occupancy_value + + return result + + +def load_structure_for_synthetic_reward( + structure_path: Path, + occupancy_mode: str, + occupancy_values: list[float], + strip_hydrogens: bool = False, + strip_waters: bool = False, + strip_ligands: bool = False, + selection: str | None = None, +) -> AtomArray | None: + """Load and prepare a structure for synthetic reward generation. + + Handles loading, optional atom selection, stripping of unwanted atom classes, + and occupancy assignment. Returns None on load or selection errors (logged); + raises ValueError on invalid occupancy_mode or occupancy assignment errors (logged + before raising). + + Parameters + ---------- + structure_path + Absolute path to the structure file + occupancy_mode + Occupancy assignment mode: 'default' (keep file values), 'uniform' + (1/n_altlocs each), or 'custom' (use occupancy_values) + occupancy_values + Occupancy values for custom mode. If non-empty and occupancy_mode is not + 'custom', occupancy_mode is overridden with a warning. + strip_hydrogens + If True, remove hydrogen atoms + strip_waters + If True, remove water molecules + strip_ligands + If True, keep only polymer amino-acid atoms + selection + Optional atom selection string. If None, the full structure is used. + + Returns + ------- + AtomArray | None + Prepared structure, or None if loading or selection failed + """ + if not structure_path.exists(): + logger.error(f"Structure not found: {structure_path}") + return None + + try: + atom_array = load_structure_with_altlocs(structure_path) + except Exception as e: + logger.error( + f"Failed to load {structure_path} ({type(e).__name__}): {e}\n" + f"{''.join(traceback.format_tb(e.__traceback__))}" + ) + return None + + try: + atom_array = apply_selection(atom_array, selection) + except ValueError as e: + logger.error(f"Selection error for {structure_path}: {e}") + return None + + # This is currently a sort of hacky way to remove ligands by keeping only polymer atoms + # TODO: there's probably a more robust way to do this + atom_array = remove_hydrogens(atom_array) if strip_hydrogens else atom_array + atom_array = remove_waters(atom_array) if strip_waters else atom_array + atom_array = keep_polymer(keep_amino_acids(atom_array)) if strip_ligands else atom_array + assert isinstance(atom_array, AtomArray) + altloc_info = detect_altlocs(atom_array) + if occupancy_values: + if occupancy_mode != "custom": + logger.warning( + f"Custom occupancy values provided for {structure_path}, " + f"but occupancy_mode is '{occupancy_mode}'. Using 'custom' mode." + ) + occupancy_mode = "custom" + try: + atom_array = assign_occupancies( + atom_array, altloc_info, occupancy_mode, occupancy_values + ) + except ValueError as e: + logger.error(f"Occupancy assignment error for {structure_path}: {e}") + raise + elif occupancy_mode in {"uniform", "default"}: + try: + atom_array = assign_occupancies(atom_array, altloc_info, occupancy_mode) + except ValueError as e: + logger.error(f"Occupancy assignment error for {structure_path}: {e}") + raise + else: + logger.error(f"Invalid occupancy mode '{occupancy_mode}' for {structure_path}") + raise ValueError(f"Invalid occupancy mode '{occupancy_mode}'") + + return atom_array diff --git a/src/sampleworks/metrics/metric.py b/src/sampleworks/metrics/metric.py index 08e6a5b1..78577eb7 100644 --- a/src/sampleworks/metrics/metric.py +++ b/src/sampleworks/metrics/metric.py @@ -26,8 +26,10 @@ def instantiate_metric_manager( A dictionary where keys are metric names and values are Hydra configurations for the metrics. """ - metrics = {} + metrics: dict[str, Metric] = {} for name, cfg in metrics_cfg.items(): + if not isinstance(name, str): + raise TypeError(f"metrics_cfg key must be a str, got {type(name).__name__}: {name!r}") metric = hydra.utils.instantiate(cfg) if not isinstance(metric, Metric): raise TypeError(f"{name} must be a Metric instance") diff --git a/src/sampleworks/utils/guidance_script_utils.py b/src/sampleworks/utils/guidance_script_utils.py index 410ad2e0..45476f16 100644 --- a/src/sampleworks/utils/guidance_script_utils.py +++ b/src/sampleworks/utils/guidance_script_utils.py @@ -164,7 +164,7 @@ def save_losses(losses, output_dir): def get_model_and_device( device_str: str, - model_checkpoint_path: str, + model_checkpoint_path: str | None, model_type: str, method: str | None = None, model: Any = None, diff --git a/src/sampleworks/utils/mmseqs2.py b/src/sampleworks/utils/mmseqs2.py index 0babd49a..34866276 100644 --- a/src/sampleworks/utils/mmseqs2.py +++ b/src/sampleworks/utils/mmseqs2.py @@ -297,6 +297,10 @@ def download(ID, path): update_M = False if M not in a3m_lines: a3m_lines[M] = [] + if M is None: + # Well-formed A3M files always begin with a `>` header that sets M, + # so this only triggers on malformed input. Skip rather than KeyError. + continue a3m_lines[M].append(line) # we run all the sequences together in one string, so this is really just a list of file dumps diff --git a/src/sampleworks/utils/msa.py b/src/sampleworks/utils/msa.py index e5b948ec..83e28052 100644 --- a/src/sampleworks/utils/msa.py +++ b/src/sampleworks/utils/msa.py @@ -397,7 +397,9 @@ def get_msa( else: self._cache_hits += 1 - msa_path_dict = {key: path for key, path in zip(data_keys, msa_directories)} + # protenix_msa_search returns string-style paths; normalize to Path so the + # return type matches the declared dict[str | int, Path] (idempotent on Paths). + msa_path_dict = {key: Path(path) for key, path in zip(data_keys, msa_directories)} else: raise ValueError(f"Unknown structure predictor: {structure_predictor}") diff --git a/tests/cli/test_guidance_cli.py b/tests/cli/test_guidance_cli.py index 3d4b496e..5e5cf6c4 100644 --- a/tests/cli/test_guidance_cli.py +++ b/tests/cli/test_guidance_cli.py @@ -66,7 +66,7 @@ def test_model_specific_args_rf3_msa(self): "/data/msa.a3m", ] + COMMON_ARGS config = GuidanceConfig.from_cli(argv) - assert config.msa_path == "/data/msa.a3m" + assert config.msa_path == "/data/msa.a3m" # ty: ignore[unresolved-attribute] def test_guidance_specific_args_fk(self): argv = [ diff --git a/tests/eval/test_generate_synthetic_sf.py b/tests/eval/test_generate_synthetic_sf.py new file mode 100644 index 00000000..39534b37 --- /dev/null +++ b/tests/eval/test_generate_synthetic_sf.py @@ -0,0 +1,166 @@ +"""Tests for atomarray_to_gemmi in generate_synthetic_sf, using real 6b8x structure.""" + +import logging +from pathlib import Path + +import gemmi +import numpy as np +import pytest +import torch +from atomworks.io.transforms.atom_array import remove_waters +from biotite.structure import AtomArray +from sampleworks.eval.generate_synthetic_sf import atomarray_to_gemmi +from sampleworks.eval.synthetic_utils import assign_occupancies +from sampleworks.utils.atom_array_utils import ( + detect_altlocs, + keep_amino_acids, + keep_polymer, + load_structure_with_altlocs, + remove_hydrogens, +) +from SFC_Torch import SFcalculator +from SFC_Torch.io import PDBParser +from SFC_Torch.utils import assert_numpy + + +DMIN = 2.0 + + +@pytest.fixture(scope="module") +def stripped_gemmi(resources_dir: Path) -> gemmi.Structure: + """gemmi.Structure with hydrogens, ligands, and waters removed using gemmi methods.""" + s = gemmi.read_structure(str(resources_dir / "6b8x" / "6b8x_final.pdb")) + s.remove_hydrogens() + s.remove_ligands_and_waters() + return s + + +@pytest.fixture(scope="module") +def stripped_atom_array(resources_dir: Path) -> AtomArray: + """AtomArray with hydrogens, waters, and non-polymer/non-amino-acid atoms + removed using existing utils.""" + arr = load_structure_with_altlocs(resources_dir / "6b8x" / "6b8x_final.pdb") + arr = remove_hydrogens(arr) + arr = remove_waters(arr) + arr = keep_polymer(keep_amino_acids(arr)) + assert isinstance(arr, AtomArray) + return arr + + +@pytest.fixture(scope="module") +def gemmi_structure_from_atomarray( + stripped_atom_array, stripped_gemmi: gemmi.Structure +) -> gemmi.Structure: + """gemmi.Structure converted from the stripped AtomArray.""" + return atomarray_to_gemmi( + stripped_atom_array, stripped_gemmi.cell, stripped_gemmi.spacegroup_hm + ) + + +def _compute_fprotein(gemmi_structure: gemmi.Structure, device: torch.device) -> np.ndarray: + """Compute |Fprotein| amplitudes from a gemmi structure via SFcalculator at ``DMIN`` + resolution. The final assert_numpy converts any tensor or list to a numpy array.""" + sfc = SFcalculator( + PDBParser(gemmi_structure), + mtzdata=None, + dmin=DMIN, + mode="xray", + anomalous=False, + set_experiment=False, + device=device, + ) + sfc.calc_fprotein() + return assert_numpy(sfc.Fprotein_asu) + + +class TestAtomArrayToGemmi: + """Tests for atomarray_to_gemmi using the 6b8x structure.""" + + def test_cell_matches_pdb(self, gemmi_structure_from_atomarray, stripped_gemmi): + """Unit cell parameters are preserved through the biotite→gemmi conversion.""" + result = gemmi_structure_from_atomarray.cell + expected = stripped_gemmi.cell + assert result.a == pytest.approx(expected.a) + assert result.b == pytest.approx(expected.b) + assert result.c == pytest.approx(expected.c) + assert result.alpha == pytest.approx(expected.alpha) + assert result.beta == pytest.approx(expected.beta) + assert result.gamma == pytest.approx(expected.gamma) + + def test_space_group_matches_pdb(self, gemmi_structure_from_atomarray, stripped_gemmi): + """Space group is preserved through the biotite→gemmi conversion.""" + assert gemmi_structure_from_atomarray.spacegroup_hm == stripped_gemmi.spacegroup_hm + + def test_atoms_match_pdb(self, gemmi_structure_from_atomarray, stripped_gemmi): + """Atom names and positions match the original PDB, in the same order.""" + # atom order is preserved: biotite keeps PDB file order, array2hier reconstructs it + parser_from_atomarray = PDBParser(gemmi_structure_from_atomarray) + parser_from_gemmi = PDBParser(stripped_gemmi) + assert np.array_equal(parser_from_atomarray.atom_name, parser_from_gemmi.atom_name) + np.testing.assert_allclose( + parser_from_atomarray.atom_pos, parser_from_gemmi.atom_pos, atol=1e-3 + ) + + def test_occupancy_change_is_applied(self, stripped_atom_array, stripped_gemmi): + """Custom occupancy values are correctly written to each altloc group.""" + occ_values = [0.2, 0.8, 0.0] + altloc_info = detect_altlocs(stripped_atom_array) + arr = assign_occupancies(stripped_atom_array, altloc_info, "custom", occ_values) + parser = PDBParser( + atomarray_to_gemmi(arr, stripped_gemmi.cell, stripped_gemmi.spacegroup_hm) + ) + for altloc, expected in zip(altloc_info.altloc_ids, occ_values): + assert np.allclose(parser.atom_occ[altloc_info.atom_masks[altloc]], expected) + + def test_fprotein_matches_direct_gemmi( + self, gemmi_structure_from_atomarray, stripped_gemmi, device + ): + """Fprotein amplitudes from the converted structure match those from + the original gemmi structure.""" + f_atomarray = _compute_fprotein(gemmi_structure_from_atomarray, device) + f_direct = _compute_fprotein(stripped_gemmi, device) + np.testing.assert_allclose(np.abs(f_atomarray), np.abs(f_direct), atol=1e-3) + + def test_occupancy_warns_on_extra_values(self, stripped_atom_array, caplog): + """A warning is logged when more occupancy values are provided than there are altlocs.""" + altloc_info = detect_altlocs(stripped_atom_array) + with caplog.at_level(logging.WARNING): + assign_occupancies(stripped_atom_array, altloc_info, "custom", [0.2, 0.8, 0.0, 0.0]) + assert "Extra values will be ignored" in caplog.text + + def test_occupancy_warns_on_missing_values(self, stripped_atom_array, caplog): + """A warning is logged when fewer occupancy values are provided than there are altlocs.""" + altloc_info = detect_altlocs(stripped_atom_array) + with caplog.at_level(logging.WARNING): + assign_occupancies(stripped_atom_array, altloc_info, "custom", [0.5, 0.5]) + assert "Missing values are automatically set to 0" in caplog.text + + def test_occupancy_raises_on_out_of_range(self, stripped_atom_array): + """ValueError is raised when an occupancy value is outside [0.0, 1.0].""" + altloc_info = detect_altlocs(stripped_atom_array) + with pytest.raises(ValueError, match="out of range"): + assign_occupancies(stripped_atom_array, altloc_info, "custom", [1.5, 0.0, 0.0]) + + def test_occupancy_raises_on_bad_sum(self, stripped_atom_array): + """ValueError is raised when occupancy values do not sum to 1.0.""" + altloc_info = detect_altlocs(stripped_atom_array) + with pytest.raises(ValueError, match="sum to 1.0"): + assign_occupancies(stripped_atom_array, altloc_info, "custom", [0.3, 0.3, 0.3]) + + def test_fprotein_changes_with_occupancy(self, stripped_atom_array, stripped_gemmi, device): + """Fprotein amplitudes differ when occupancies changes from uniform to custom values.""" + altloc_info = detect_altlocs(stripped_atom_array) + + arr_uniform = assign_occupancies(stripped_atom_array, altloc_info, "uniform") + f_uniform = _compute_fprotein( + atomarray_to_gemmi(arr_uniform, stripped_gemmi.cell, stripped_gemmi.spacegroup_hm), + device, + ) + + arr_custom = assign_occupancies(stripped_atom_array, altloc_info, "custom", [0.2, 0.8, 0.0]) + f_custom = _compute_fprotein( + atomarray_to_gemmi(arr_custom, stripped_gemmi.cell, stripped_gemmi.spacegroup_hm), + device, + ) + + assert not np.allclose(np.abs(f_uniform), np.abs(f_custom), atol=1e-3) diff --git a/tests/rewards/test_real_space_density_reward.py b/tests/rewards/test_real_space_density_reward.py index 66a27cda..dc3c6220 100644 --- a/tests/rewards/test_real_space_density_reward.py +++ b/tests/rewards/test_real_space_density_reward.py @@ -476,8 +476,8 @@ def test_vmap_output_shape(self, reward_function_1vme, test_coordinates_1vme, de unique_combinations, inverse_indices = ( reward_function_1vme.precompute_unique_combinations( - elements_batch[0, 0], # ty: ignore[no-matching-overload, invalid-argument-type] - b_factors_batch[0, 0], # ty: ignore[no-matching-overload, invalid-argument-type] + elements_batch[0, 0], + b_factors_batch[0, 0], ) ) @@ -496,7 +496,7 @@ def test_vmap_output_shape(self, reward_function_1vme, test_coordinates_1vme, de op=rf_partial, ) - assert result.shape == torch.Size([num_particles]) # ty: ignore[unresolved-attribute] + assert result.shape == torch.Size([num_particles]) def test_vmap_consistency(self, reward_function_1vme, test_coordinates_1vme, device): """Test vmap results match sequential calls.""" @@ -520,8 +520,8 @@ def test_vmap_consistency(self, reward_function_1vme, test_coordinates_1vme, dev occupancies_batch = einx.rearrange("n -> p e n", occupancies, p=num_particles, e=1) unique_combinations, inverse_indices = reward_function_1vme.precompute_unique_combinations( - elements_batch[0, 0], # ty: ignore[no-matching-overload, invalid-argument-type] - b_factors_batch[0, 0], # ty: ignore[no-matching-overload, invalid-argument-type] + elements_batch[0, 0], + b_factors_batch[0, 0], ) rf_partial = partial( @@ -549,7 +549,7 @@ def test_vmap_consistency(self, reward_function_1vme, test_coordinates_1vme, dev ) result_sequential.append(loss.item()) - result_sequential = torch.tensor(result_sequential, device=result_vmap.device) # ty: ignore[unresolved-attribute] + result_sequential = torch.tensor(result_sequential, device=result_vmap.device) # GPU vmap and sequential loops accumulate floating-point reductions in # different orders, yielding abs diffs up to ~1.3e-4 and rel diffs up to diff --git a/tests/utils/test_framework_utils.py b/tests/utils/test_framework_utils.py index e052c3bd..1738b6ae 100644 --- a/tests/utils/test_framework_utils.py +++ b/tests/utils/test_framework_utils.py @@ -527,7 +527,7 @@ def test_raises_on_incompatible_batch_sizes(self): def test_raises_on_scalar_input(self): scalar = np.float64(1.0) with pytest.raises(ValueError, match="ndim >= 1"): - match_batch(scalar, target_batch_size=2) # type: ignore[no-matching-overload] + match_batch(scalar, target_batch_size=2) # ty: ignore[no-matching-overload] def test_1d_array(self): array = np.array([42.0]) @@ -549,4 +549,4 @@ def test_preserves_dtype(self): def test_raises_on_unsupported_type(self): with pytest.raises(TypeError, match="unsupported array type"): - match_batch([1, 2, 3], target_batch_size=2) # type: ignore[no-matching-overload] + match_batch([1, 2, 3], target_batch_size=2) # ty: ignore[no-matching-overload]