feat(rewards): add reciprocal-space reward (Fprotein from SFC)

src/sampleworks/eval/generate_synthetic_sf.py

@@ -1,9 +1,11 @@
 """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.
+For each input PDB/mmCIF structure, produces an MTZ file of protein structure factors
+only, or when ``--simulate-solvent-and-scale`` is set, both the protein and total sets
+(Fprotein/SIGFprotein/PHIFprotein and Ftotal/SIGFtotal/PHIFtotal) in the same
+MTZ. The MTZ file has dummy values for the SIGF column(s) and optionally an R-free flag
+column. Each structure can be optionally overridden with unit cell, space group, atom
+selection, and occupancy.
 """
 
 import argparse
@@ -15,20 +17,18 @@
 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 (
+    atomarray_to_gemmi,
     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
+from SFC_Torch.io import PDBParser
 
 
 @dataclass
@@ -127,62 +127,41 @@ def from_dict(cls, row: dict[str, Any]) -> "BatchRowForMTZ":
         )
 
 
-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
+def _amplitude_phase_columns(
+    sfc: SFcalculator,
+    label: str,
+    structure_factor_column: str,
+    miller_index_column: str,
+    sigma_f_scale: float,
+) -> rs.DataSet:
+    """Build a one-amplitude rs.DataSet with labelled F / SIGF / PHIF columns.
+
+    ``sfc.prepare_dataset`` returns an amplitude column and a phase column (degrees)
+    for the given ``structure_factor_column`` attribute. We auto-detect those by MTZ
+    dtype (rather than assuming the unexposed ``FMODEL`` / ``PHIFMODEL`` names),
+    rename them to ``F{label}`` / ``PHIF{label}``, and synthesize a ``SIGF{label}``
+    column so several structure-factor sets (e.g. protein and total) can coexist in
+    one MTZ.
     """
-    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,
+    dataset: rs.DataSet = sfc.prepare_dataset(miller_index_column, structure_factor_column)
+    amplitude_column = dataset.select_mtzdtype(rs.StructureFactorAmplitudeDtype()).columns[0]
+    phase_column = dataset.select_mtzdtype(rs.PhaseDtype()).columns[0]
+    logger.debug(
+        f"Auto-detected amplitude column: {amplitude_column}, "
+        f"phase column: {phase_column} for {label}"
     )
-    if unit_cell is not None:
-        structure.cell = unit_cell
-    if space_group is not None:
-        structure.spacegroup_hm = space_group
-    return structure
+    f_col, phi_col, sig_col = f"F{label}", f"PHIF{label}", f"SIGF{label}"
+    dataset = dataset.rename(columns={amplitude_column: f_col, phase_column: phi_col})
+    dataset[sig_col] = (dataset[f_col] * sigma_f_scale).astype(rs.StandardDeviationDtype())
+    return dataset[[f_col, sig_col, phi_col]]
 
 
 def process_amplitudes_to_dataset(
     sfc: SFcalculator,
+    structure_factor_columns: dict[str, str],
     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,
@@ -193,14 +172,20 @@ def process_amplitudes_to_dataset(
     ----------
     sfc: SFcalculator
         SFcalculator instance
+    structure_factor_columns: dict[str, str]
+        Mapping of ``label -> SFcalculator attribute``. One structure-factor set
+        (``F{label}``/``SIGF{label}``/``PHIF{label}``) is emitted per entry, and
+        multiple entries are merged into one MTZ sharing the same HKL list
+        (``miller_index_column``) and a single R-free column, e.g.
+        ``{"protein": "Fprotein_asu", "total": "Ftotal_asu"}`` produces
+        ``Fprotein``/``SIGFprotein``/``PHIFprotein`` and
+        ``Ftotal``/``SIGFtotal``/``PHIFtotal``.
     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).
@@ -214,18 +199,18 @@ def process_amplitudes_to_dataset(
     Returns
     -------
     rs.DataSet
-        Dataset with structure factor amplitudes, fake sigma column, and optionally
-        R-free flags.
+        Dataset with structure factor amplitudes, dummy sigma column(s), phases,
+        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 not structure_factor_columns:
+        raise ValueError("structure_factor_columns must contain at least one entry.")
+    column_items = iter(structure_factor_columns.items())
+    label, attribute = next(column_items)
+    dataset = _amplitude_phase_columns(sfc, label, attribute, miller_index_column, sigma_f_scale)
+    for label, attribute in column_items:
+        ds = _amplitude_phase_columns(sfc, label, attribute, miller_index_column, sigma_f_scale)
+        for col in ds.columns:
+            dataset[col] = ds[col]
     if test_fraction > 0:
         dataset = rs.utils.add_rfree(
             dataset,
@@ -288,8 +273,9 @@ def _process_single_row(
         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.
+        If True, compute bulk solvent and scale factors and write a single MTZ containing
+        both the protein and total structure factor sets. If False (default), only the
+        protein set is written. One set contains F{label}/SIGF{label}/PHIF{label}.
     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.
@@ -354,15 +340,17 @@ def _process_single_row(
             f"n_atoms: {len(sfc.atom_pos_orth)}"
         )
         sfc.calc_fprotein()
+        structure_factor_columns = {"protein": "Fprotein_asu"}
         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}")
+            structure_factor_columns.update({"total": "Ftotal_asu"})
+        logger.debug(
+            f"Computed {'Fprotein + Ftotal' if simulate_solvent_and_scale else 'Fprotein'} "
+            f"for {row.filename} on {device}"
+        )
     except Exception as e:
         logger.error(
             f"Failed to compute for {row.filename} ({type(e).__name__}): {e}\n"
@@ -375,7 +363,7 @@ def _process_single_row(
     try:
         process_amplitudes_to_dataset(
             sfc,
-            structure_factor_column=F_attribute,
+            structure_factor_columns=structure_factor_columns,
             test_fraction=test_fraction,
             seed=seed,
             output_path=output_path,
@@ -552,7 +540,11 @@ def parse_args() -> argparse.Namespace:
     sf_group.add_argument(
         "--simulate-solvent-and-scale",
         action="store_true",
-        help="Compute bulk solvent and overall scale factors (outputs Ftotal instead of Fprotein)",
+        help=(
+            "Compute bulk solvent and overall scale factors and write both protein and "
+            "total structure factor in one MTZ. Without this flag, protein only. Each "
+            "set contains F\\{label\\}/SIGF\\{label\\}/PHIF\\{label\\}."
+        ),
     )
     sf_group.add_argument(
         "--remove-hydrogens",

src/sampleworks/eval/synthetic_utils.py

@@ -4,12 +4,15 @@
 import traceback
 from pathlib import Path
 
+import gemmi
+import numpy as np
 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,
+    BLANK_ALTLOC_IDS,
     detect_altlocs,
     keep_amino_acids,
     keep_polymer,
@@ -194,3 +197,75 @@ def load_structure_for_synthetic_reward(
         raise ValueError(f"Invalid occupancy mode '{occupancy_mode}'")
 
     return atom_array
+
+
+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'. If
+    the atom array has no ``altloc_id`` annotation (e.g. arrays reconstructed by
+    a model wrapper), all altlocs default to blank.
+
+    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
+    """
+    # Lazy import so importing this module does not require SFC_Torch on paths
+    # that don't need it (e.g. synthetic density generation).
+    from SFC_Torch.io import array2hier
+
+    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)
+    ]
+    # altloc_id is not a mandatory biotite annotation; default to blank when absent.
+    # gemmi uses '\x00' for blank altloc
+    if "altloc_id" in atom_array.get_annotation_categories():
+        atom_altloc = ["\x00" if a in BLANK_ALTLOC_IDS else a for a in atom_array.altloc_id]
+    else:
+        atom_altloc = ["\x00"] * n
+    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,
+    )
+    # array2hier names the single model "SFC" and its setup_entities() assigns auto-generated
+    # subchain ids (label_asym_id, e.g. "Axp"). Both corrupt a written-out mmCIF: the
+    # non-integer model name breaks mmCIF parsers' pdbx_PDB_model_num (biotite/atomworks read
+    # it as int), and the multi-char label_asym_id is re-read as the chain id (then rejected by
+    # SFcalculator's PDB-header step, which needs a <=1-char chain). Normalize both — a valid
+    # numeric model id and label_asym_id == the chain name — so saved structures
+    # (generate_synthetic_sf --save-structure) round-trip.
+    for model_idx, model in enumerate(structure):
+        model.name = str(model_idx + 1)
+        for chain in model:
+            for residue in chain:
+                residue.subchain = chain.name
+    if unit_cell is not None:
+        structure.cell = unit_cell
+    if space_group is not None:
+        structure.spacegroup_hm = space_group
+    return structure