biotite 1.1.0__cp313-cp313-win_amd64.whl → 1.2.0__cp313-cp313-win_amd64.whl

biotite/structure/io/pdbx/convert.py

@@ -3,7 +3,7 @@
 # information.
 
 __name__ = "biotite.structure.io.pdbx"
-__author__ = "Fabrice Allain, Patrick Kunzmann"
+__author__ = "Fabrice Allain, Patrick Kunzmann, Cheyenne Ziegler"
 __all__ = [
     "get_sequence",
     "get_model_count",
@@ -13,6 +13,7 @@ __all__ = [
     "set_component",
     "list_assemblies",
     "get_assembly",
+    "get_sse",
 ]
 
 import itertools
@@ -81,6 +82,7 @@ PDBX_BOND_TYPE_TO_ORDER = {
     BondType.AROMATIC_TRIPLE: "trip",
     # These are masked later, it is merely added here to avoid a KeyError
     BondType.ANY: "",
+    BondType.AROMATIC: "",
     BondType.COORDINATION: "",
 }
 # Map 'chem_comp_bond' bond orders and aromaticity to 'BondType'...
@@ -92,12 +94,19 @@ COMP_BOND_ORDER_TO_TYPE = {
     ("SING", "Y"): BondType.AROMATIC_SINGLE,
     ("DOUB", "Y"): BondType.AROMATIC_DOUBLE,
     ("TRIP", "Y"): BondType.AROMATIC_TRIPLE,
+    ("AROM", "Y"): BondType.AROMATIC,
 }
 # ...and vice versa
 COMP_BOND_TYPE_TO_ORDER = {
     bond_type: order for order, bond_type in COMP_BOND_ORDER_TO_TYPE.items()
 }
 CANONICAL_RESIDUE_LIST = canonical_aa_list + canonical_nucleotide_list
+# it was observed that when the number or rows in `atom_site` and `struct_conn`
+# exceed a certain threshold,
+# a dictionary approach is less computation and memory intensive than the dense
+# vectorized approach.
+# https://github.com/biotite-dev/biotite/pull/765#issuecomment-2708867357
+FIND_MATCHES_SWITCH_THRESHOLD = 4000000
 
 _proteinseq_type_list = ["polypeptide(D)", "polypeptide(L)"]
 _nucleotideseq_type_list = [
@@ -160,8 +169,8 @@ def get_sequence(pdbx_file, data_block=None):
     -------
     sequence_dict : Dictionary of Sequences
         Dictionary keys are derived from ``entity_poly.pdbx_strand_id``
-        (often equivalent to chain_id and atom_site.auth_asym_id
-        in most cases). Dictionary values are sequences.
+        (equivalent to ``atom_site.auth_asym_id``).
+        Dictionary values are sequences.
 
     Notes
     -----
@@ -217,9 +226,7 @@ def get_model_count(pdbx_file, data_block=None):
         The number of models.
     """
     block = _get_block(pdbx_file, data_block)
-    return len(
-        _get_model_starts(block["atom_site"]["pdbx_PDB_model_num"].as_array(np.int32))
-    )
+    return len(np.unique((block["atom_site"]["pdbx_PDB_model_num"].as_array(np.int32))))
 
 
 def get_structure(
@@ -310,7 +317,6 @@ def get_structure(
     >>> arr = get_structure(file, model=1)
     >>> print(len(arr))
     304
-
     """
     block = _get_block(pdbx_file, data_block)
 
@@ -321,13 +327,12 @@ def get_structure(
         raise InvalidFileError("Missing 'atom_site' category in file")
 
     models = atom_site["pdbx_PDB_model_num"].as_array(np.int32)
-    model_starts = _get_model_starts(models)
-    model_count = len(model_starts)
+    model_count = len(np.unique(models))
     atom_count = len(models)
 
     if model is None:
         # For a stack, the annotations are derived from the first model
-        model_atom_site = _filter_model(atom_site, model_starts, 1)
+        model_atom_site = _filter_model(atom_site, 1)
         # Any field of the category would work here to get the length
         model_length = model_atom_site.row_count
         atoms = AtomArrayStack(model_count, model_length)
@@ -373,7 +378,7 @@ def get_structure(
                 f"the given model {model} does not exist"
             )
 
-        model_atom_site = _filter_model(atom_site, model_starts, model)
+        model_atom_site = _filter_model(atom_site, model)
         # Any field of the category would work here to get the length
         model_length = model_atom_site.row_count
         atoms = AtomArray(model_length)
@@ -649,6 +654,17 @@ def _find_matches(query_arrays, reference_arrays):
     `reference_arrays` where all query values match the reference counterpart.
     If no match is found for a query, the corresponding index is -1.
     """
+    if (
+        query_arrays[0].shape[0] * reference_arrays[0].shape[0]
+        <= FIND_MATCHES_SWITCH_THRESHOLD
+    ):
+        match_indices = _find_matches_by_dense_array(query_arrays, reference_arrays)
+    else:
+        match_indices = _find_matches_by_dict(query_arrays, reference_arrays)
+    return match_indices
+
+
+def _find_matches_by_dense_array(query_arrays, reference_arrays):
     match_masks_for_all_columns = np.stack(
         [
             query[:, np.newaxis] == reference[np.newaxis, :]
@@ -676,6 +692,38 @@ def _find_matches(query_arrays, reference_arrays):
     return match_indices
 
 
+def _find_matches_by_dict(query_arrays, reference_arrays):
+    # Convert reference arrays to a dictionary for O(1) lookups
+    reference_dict = {}
+    ambiguous_keys = set()
+    for ref_idx, ref_row in enumerate(zip(*reference_arrays)):
+        ref_key = tuple(ref_row)
+        if ref_key in reference_dict:
+            ambiguous_keys.add(ref_key)
+            continue
+        reference_dict[ref_key] = ref_idx
+
+    match_indices = []
+    for query_idx, query_row in enumerate(zip(*query_arrays)):
+        query_key = tuple(query_row)
+        occurrence = reference_dict.get(query_key)
+
+        if occurrence is None:
+            # -1 indicates that no match was found in the reference
+            match_indices.append(-1)
+        elif query_key in ambiguous_keys:
+            # The query cannot be uniquely matched to an atom in the reference
+            raise InvalidFileError(
+                f"The covalent bond in the 'struct_conn' category at index "
+                f"{query_idx} cannot be unambiguously assigned to atoms in "
+                f"the 'atom_site' category"
+            )
+        else:
+            match_indices.append(occurrence)
+
+    return np.array(match_indices)
+
+
 def _get_struct_conn_col_name(col_name, partner):
     """
     For a column name in ``atom_site`` get the corresponding column name
@@ -714,21 +762,26 @@ def _filter_altloc(array, atom_site, altloc):
         raise ValueError(f"'{altloc}' is not a valid 'altloc' option")
 
 
-def _get_model_starts(model_array):
-    """
-    Get the start index for each model in the arrays of the
-    ``atom_site`` category.
-    """
-    _, indices = np.unique(model_array, return_index=True)
-    indices.sort()
-    return indices
-
-
-def _filter_model(atom_site, model_starts, model):
+def _filter_model(atom_site, model):
     """
     Reduce the ``atom_site`` category to the values for the given
     model.
+
+    Parameters
+    ----------
+    atom_site : CIFCategory or BinaryCIFCategory
+        ``atom_site`` category containing all models.
+    model : int
+        The model to be selected.
+
+    Returns
+    -------
+    atom_site : CIFCategory or BinaryCIFCategory
+        The ``atom_site`` category containing only the selected model.
     """
+    models = atom_site["pdbx_PDB_model_num"].as_array(np.int32)
+    _, model_starts = np.unique(models, return_index=True)
+    model_starts.sort()
     # Append exclusive stop
     model_starts = np.append(model_starts, [atom_site.row_count])
     # Indexing starts at 0, but model number starts at 1
@@ -815,7 +868,6 @@ def set_structure(
     >>> file = CIFFile()
     >>> set_structure(file, atom_array)
     >>> file.write(os.path.join(path_to_directory, "structure.cif"))
-
     """
     _check_non_empty(array)
 
@@ -836,7 +888,11 @@ def set_structure(
     )
     atom_site["label_comp_id"] = np.copy(array.res_name)
     atom_site["label_asym_id"] = np.copy(array.chain_id)
-    atom_site["label_entity_id"] = _determine_entity_id(array.chain_id)
+    atom_site["label_entity_id"] = (
+        np.copy(array.label_entity_id)
+        if "label_entity_id" in array.get_annotation_categories()
+        else _determine_entity_id(array.chain_id)
+    )
     atom_site["label_seq_id"] = np.copy(array.res_id)
     atom_site["pdbx_PDB_ins_code"] = Column(
         np.copy(array.ins_code),
@@ -1181,7 +1237,13 @@ def _filter_canonical_links(array, bond_array):
     )  # fmt: skip
 
 
-def get_component(pdbx_file, data_block=None, use_ideal_coord=True, res_name=None):
+def get_component(
+    pdbx_file,
+    data_block=None,
+    use_ideal_coord=True,
+    res_name=None,
+    allow_missing_coord=False,
+):
     """
     Create an :class:`AtomArray` for a chemical component from the
     ``chem_comp_atom`` and, if available, the ``chem_comp_bond``
@@ -1209,6 +1271,11 @@ def get_component(pdbx_file, data_block=None, use_ideal_coord=True, res_name=Non
         In this case, the component with the given residue name is
         read.
         By default, all rows would be read in this case.
+    allow_missing_coord : bool, optional
+        Whether to allow missing coordinate values in components.
+        If ``True``, these will be represented as ``nan`` values.
+        If ``False``, a ``ValueError`` is raised when missing coordinates
+        are encountered.
 
     Returns
     -------
@@ -1299,7 +1366,8 @@ def get_component(pdbx_file, data_block=None, use_ideal_coord=True, res_name=Non
         else:
             raise
         array.coord = _parse_component_coordinates(
-            [atom_category[field] for field in alt_coord_fields]
+            [atom_category[field] for field in alt_coord_fields],
+            allow_missing=allow_missing_coord,
         )
 
     try:
@@ -1310,7 +1378,7 @@ def get_component(pdbx_file, data_block=None, use_ideal_coord=True, res_name=Non
             )
     except KeyError:
         warnings.warn(
-            "Category 'chem_comp_bond' not found. " "No bonds will be parsed",
+            "Category 'chem_comp_bond' not found. No bonds will be parsed",
             UserWarning,
         )
     else:
@@ -1330,14 +1398,20 @@ def get_component(pdbx_file, data_block=None, use_ideal_coord=True, res_name=Non
     return array
 
 
-def _parse_component_coordinates(coord_columns):
+def _parse_component_coordinates(coord_columns, allow_missing=False):
     coord = np.zeros((len(coord_columns[0]), 3), dtype=np.float32)
     for i, column in enumerate(coord_columns):
         if column.mask is not None and column.mask.array.any():
-            raise ValueError(
-                "Missing coordinates for some atoms",
-            )
-        coord[:, i] = column.as_array(np.float32)
+            if allow_missing:
+                warnings.warn(
+                    "Missing coordinates for some atoms. Those will be set to nan",
+                    UserWarning,
+                )
+            else:
+                raise ValueError(
+                    "Missing coordinates for some atoms",
+                )
+        coord[:, i] = column.as_array(np.float32, masked_value=np.nan)
     return coord
 
 
@@ -1445,6 +1519,7 @@ def list_assemblies(pdbx_file, data_block=None):
 
     Examples
     --------
+
     >>> import os.path
     >>> file = CIFFile.read(os.path.join(path_to_structures, "1f2n.cif"))
     >>> assembly_ids = list_assemblies(file)
@@ -1742,4 +1817,118 @@ def _convert_string_to_sequence(string, stype):
     elif stype in _other_type_list:
         return None
     else:
-        raise InvalidFileError("mmCIF _entity_poly.type unsupported" " type: " + stype)
+        raise InvalidFileError("mmCIF _entity_poly.type unsupported type: " + stype)
+
+
+def get_sse(pdbx_file, data_block=None, match_model=None):
+    """
+    Get the secondary structure from a PDBx file.
+
+    Parameters
+    ----------
+    pdbx_file : CIFFile or CIFBlock or BinaryCIFFile or BinaryCIFBlock
+        The file object.
+        The following categories are required:
+
+        - ``entity_poly``
+        - ``struct_conf`` (if alpha-helices are present)
+        - ``struct_sheet_range`` (if beta-strands are present)
+        - ``atom_site`` (if `match_model` is set)
+
+    data_block : str, optional
+        The name of the data block.
+        Default is the first (and most times only) data block of the
+        file.
+        If the data block object is passed directly to `pdbx_file`,
+        this parameter is ignored.
+    match_model : None, optional
+        If a model number is given, only secondary structure elements for residues are
+        kept, that are resolved in the given model.
+        This means secondary structure elements for residues that would not appear
+        in a corresponding :class:`AtomArray` from :func:`get_structure()` are removed.
+        By default, all residues in the sequence are kept.
+
+    Returns
+    -------
+    sse_dict : dict of str -> ndarray, dtype=str
+        The dictionary maps the chain ID (derived from ``auth_asym_id``) to the
+        secondary structure of the respective chain.
+
+        - ``"a"``: alpha-helix
+        - ``"b"``: beta-strand
+        - ``"c"``: coil or not an amino acid
+
+        Each secondary structure element corresponds to the ``label_seq_id`` of the
+        ``atom_site`` category.
+        This means that the 0-th position of the array corresponds to the residue
+        in ``atom_site`` with ``label_seq_id`` ``1``.
+
+    Examples
+    --------
+
+    >>> import os.path
+    >>> file = CIFFile.read(os.path.join(path_to_structures, "1aki.cif"))
+    >>> sse = get_sse(file, match_model=1)
+    >>> print(sse)
+    {'A': array(['c', 'c', 'c', 'c', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a',
+                 'a', 'c', 'c', 'c', 'c', 'c', 'a', 'a', 'a', 'c', 'c', 'a', 'a',
+                 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'c', 'c', 'c',
+                 'c', 'c', 'c', 'b', 'b', 'b', 'c', 'c', 'c', 'c', 'c', 'b', 'b',
+                 'b', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c',
+                 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c',
+                 'c', 'a', 'a', 'a', 'a', 'a', 'c', 'c', 'c', 'c', 'a', 'a', 'a',
+                 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'c', 'c', 'a',
+                 'a', 'a', 'a', 'c', 'a', 'a', 'a', 'a', 'a', 'a', 'c', 'c', 'c',
+                 'c', 'c', 'a', 'a', 'a', 'a', 'c', 'c', 'c', 'c', 'c', 'c'],
+                 dtype='<U1')}
+
+    If only secondary structure elements for resolved residues are requested, the length
+    of the returned array matches the number of peptide residues in the structure.
+
+    >>> file = CIFFile.read(os.path.join(path_to_structures, "3o5r.cif"))
+    >>> print(len(get_sse(file, match_model=1)["A"]))
+    128
+    >>> atoms = get_structure(file, model=1)
+    >>> atoms = atoms[filter_amino_acids(atoms) & (atoms.chain_id == "A")]
+    >>> print(get_residue_count(atoms))
+    128
+    """
+    block = _get_block(pdbx_file, data_block)
+
+    # Init all chains with "c" for coil
+    sse_dict = {
+        chain_id: np.repeat("c", len(sequence))
+        for chain_id, sequence in get_sequence(block).items()
+    }
+
+    # Populate SSE arrays with helices and strands
+    for sse_symbol, category_name in [
+        ("a", "struct_conf"),
+        ("b", "struct_sheet_range"),
+    ]:
+        if category_name in block:
+            category = block[category_name]
+            chains = category["beg_auth_asym_id"].as_array(str)
+            start_positions = category["beg_label_seq_id"].as_array(int)
+            end_positions = category["end_label_seq_id"].as_array(int)
+
+            # set alpha helix positions
+            for chain, start, end in zip(chains, start_positions, end_positions):
+                # Translate the 1-based positions from PDBx into 0-based array indices
+                sse_dict[chain][start - 1 : end] = sse_symbol
+
+    if match_model is not None:
+        model_atom_site = _filter_model(block["atom_site"], match_model)
+        chain_ids = model_atom_site["auth_asym_id"].as_array(str)
+        res_ids = model_atom_site["label_seq_id"].as_array(int, masked_value=-1)
+        # Filter out masked residues, i.e. residues not part of a chain
+        mask = res_ids != -1
+        chain_ids = chain_ids[mask]
+        res_ids = res_ids[mask]
+        for chain_id, sse in sse_dict.items():
+            res_ids_in_chain = res_ids[chain_ids == chain_id]
+            # Transform from 1-based residue ID to 0-based index
+            indices = np.unique(res_ids_in_chain) - 1
+            sse_dict[chain_id] = sse[indices]
+
+    return sse_dict

biotite/structure/io/trajfile.py

@@ -187,9 +187,11 @@ class TrajectoryFile(File, metaclass=abc.ABCMeta):
         time : float or ndarray, dtype=float32, shape=(n,) or None
             The simulation time of the current frame or stack in *ps*.
 
-        See also
+        See Also
         --------
-        read_iter_structure
+        read_iter_structure :
+            Get an :class:`AtomArray` for each frame or an :class:`AtomArrayStack`
+            for each chunk of frames instead.
 
         Notes
         -----
@@ -315,9 +317,10 @@ class TrajectoryFile(File, metaclass=abc.ABCMeta):
             If `stack_size` is set, multiple frames are returned as
             :class:`AtomArrayStack`.
 
-        See also
+        See Also
         --------
-        read_iter
+        read_iter :
+            Get an the raw data for each frame or for each chunk of frames instead.
 
         Notes
         -----
@@ -480,7 +483,7 @@ class TrajectoryFile(File, metaclass=abc.ABCMeta):
 
         Parameters
         ----------
-        time : ndarray, dtype=float, shape=(m,3,3)
+        box : ndarray, dtype=float, shape=(m,3,3)
             The box vectors to be set.
         """
         self._check_model_count(box)
@@ -546,7 +549,7 @@ class TrajectoryFile(File, metaclass=abc.ABCMeta):
         ------
         NotImplementedError
         """
-        raise NotImplementedError("Copying is not implemented " "for trajectory files")
+        raise NotImplementedError("Copying is not implemented for trajectory files")
 
     @classmethod
     @abc.abstractmethod

biotite/structure/io/util.py

@@ -0,0 +1,38 @@
+# This source code is part of the Biotite package and is distributed
+# under the 3-Clause BSD License. Please see 'LICENSE.rst' for further
+# information.
+
+"""
+Common functions used by a number of subpackages.
+"""
+
+__name__ = "biotite.structure.io"
+__author__ = "Patrick Kunzmann"
+__all__ = ["number_of_integer_digits"]
+
+import numpy as np
+
+
+def number_of_integer_digits(values):
+    """
+    Get the maximum number of characters needed to represent the
+    pre-decimal positions of the given numeric values.
+
+    Parameters
+    ----------
+    values : ndarray, dtype=float
+        The values to be checked.
+
+    Returns
+    -------
+    n_digits : int
+        The maximum number of characters needed to represent the
+        pre-decimal positions of the given numeric values.
+    """
+    if len(values) == 0:
+        return 0
+    values = values.astype(int, copy=False)
+    n_digits = 0
+    n_digits = max(n_digits, len(str(np.min(values))))
+    n_digits = max(n_digits, len(str(np.max(values))))
+    return n_digits

biotite/structure/mechanics.py

@@ -30,7 +30,6 @@ def gyration_radius(array, masses=None):
         Must have the same length as `array`. By default, the standard
         atomic mass for each element is taken.
 
-
     Returns
     -------
     masses : float or ndarray, dtype=float

biotite/structure/molecules.py

@@ -39,11 +39,6 @@ def get_molecule_indices(array):
         Consequently, the length of this list is equal to the number of
         molecules in the input `array`.
 
-    See also
-    --------
-    get_molecule_masks
-    molecule_iter
-
     Examples
     --------
     Get an :class:`AtomArray` for ATP and show that it is a single
@@ -157,11 +152,6 @@ def get_molecule_masks(array):
         Consequently, the length of this list is equal to the number of
         molecules in the input `array`.
 
-    See also
-    --------
-    get_molecule_indices
-    molecule_iter
-
     Examples
     --------
     Get an :class:`AtomArray` for ATP and show that it is a single
@@ -270,11 +260,6 @@ def molecule_iter(array):
     molecule : AtomArray or AtomArrayStack
         A single molecule of the input `array`.
 
-    See also
-    --------
-    get_molecule_indices
-    get_molecule_masks
-
     Examples
     --------
     Get an :class:`AtomArray` for ATP and break it into two molecules

biotite/structure/pseudoknots.py

@@ -69,6 +69,11 @@ def pseudoknots(base_pairs, scores=None, max_pseudoknot_order=None):
     Therefore, there are no pseudoknots between base pairs with the same
     pseudoknot order.
 
+    References
+    ----------
+
+    .. footbibliography::
+
     Examples
     --------
     Remove the pseudoknotted base pair for the sequence *ABCbac*, where
@@ -102,17 +107,6 @@ def pseudoknots(base_pairs, scores=None, max_pseudoknot_order=None):
     [[0 0 1]]
     >>> print(dot_bracket(basepairs, 6)[0])
     (([))]
-
-    See Also
-    --------
-    base_pairs
-    dot_bracket
-
-    References
-    ----------
-
-    .. footbibliography::
-
     """
     if len(base_pairs) == 0:
         # No base pairs -> empty pseudoknot order array
@@ -149,9 +143,9 @@ class _Region:
 
     Parameters
     ----------
-    base_pairs: ndarray, shape=(n,2), dtype=int
+    base_pairs : ndarray, shape=(n,2), dtype=int
         All base pairs of the structure the region is a subset for.
-    region_pairs: ndarray, dtype=int
+    region_pairs : ndarray, dtype=int
         The indices of the base pairs in ``base_pairs`` that are part of
         the region.
     scores : ndarray, dtype=int, shape=(n,) (default: None)

biotite/structure/repair.py

@@ -48,7 +48,6 @@ def create_continuous_res_ids(atoms, restart_each_chain=True):
     >>> res_ids, _ = get_residues(atom_array)
     >>> print(res_ids)
     [ 1  2  3  4  5  6  7  8  9 10 11 12 13 14 15 16 17 18 19]
-
     """
     res_ids_diff = np.zeros(atoms.array_length(), dtype=int)
     res_starts = get_residue_starts(atoms)
@@ -80,7 +79,7 @@ def infer_elements(atoms):
 
     See Also
     --------
-    create_atoms_names : The opposite of this function
+    create_atoms_names : The opposite of this function.
 
     Examples
     --------
@@ -89,7 +88,6 @@ def infer_elements(atoms):
     ['N' 'C' 'C' 'O' 'C' 'C' 'O' 'N' 'H' 'H']
     >>> print(infer_elements(["CA", "C", "C1", "OD1", "HD21", "1H", "FE"]))
     ['C' 'C' 'C' 'O' 'H' 'H' 'FE']
-
     """
     if isinstance(atoms, (AtomArray, AtomArrayStack)):
         atom_names = atoms.atom_name
@@ -117,7 +115,7 @@ def create_atom_names(atoms):
 
     See Also
     --------
-    infer_elements : The opposite of this function
+    infer_elements : The opposite of this function.
 
     Notes
     -----