biotite 0.41.1__cp310-cp310-macosx_10_16_x86_64.whl

biotite/structure/io/general.py

@@ -0,0 +1,257 @@
+# 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.
+
+"""
+This module contains a convenience function for loading structures from
+general structure files.
+"""
+
+__name__ = "biotite.structure.io"
+__author__ = "Patrick Kunzmann"
+__all__ = ["load_structure", "save_structure"]
+
+import datetime
+import os.path
+import io
+from ..atoms import AtomArrayStack
+
+
+def load_structure(file_path, template=None, **kwargs):
+    """
+    Load an :class:`AtomArray` or class`AtomArrayStack` from a structure
+    file without the need to manually instantiate a :class:`File`
+    object.
+
+    Internally this function uses a :class:`File` object, based on the
+    file extension.
+    Trajectory files furthermore require specification of the `template`
+    parameter.
+
+    Parameters
+    ----------
+    file_path : str
+        The path to structure file.
+    template : AtomArray or AtomArrayStack or file-like object or str, optional
+        Only required when reading a trajectory file.
+    kwargs
+        Additional parameters will be passed to either the
+        :func:`get_structure()` or :func:`read()` method of the file
+        object.
+        This does not affect files given via the `template` parameter.
+        The only exception is the `atom_i`, which is applied to the template
+        as well if number of atoms do not match.
+
+    Returns
+    -------
+    array : AtomArray or AtomArrayStack
+        If the file contains multiple models, an AtomArrayStack is
+        returned, otherwise an AtomArray is returned.
+
+    Raises
+    ------
+    ValueError
+        If the file format (i.e. the file extension) is unknown.
+    TypeError
+        If a trajectory file is loaded without specifying the
+        `template` parameter.
+    """
+    # Optionally load template from file
+    if isinstance(template, (io.IOBase, str)):
+        template = load_structure(template)
+
+    # We only need the suffix here
+    _, suffix = os.path.splitext(file_path)
+    match suffix:
+        case ".pdb":
+            from .pdb import PDBFile
+            file = PDBFile.read(file_path)
+            array = file.get_structure(**kwargs)
+            return _as_single_model_if_possible(array)
+        case ".pdbqt":
+            from .pdbqt import PDBQTFile
+            file = PDBQTFile.read(file_path)
+            array = file.get_structure(**kwargs)
+            return _as_single_model_if_possible(array)
+        case ".cif" | ".pdbx":
+            from .pdbx import CIFFile, get_structure
+            file = CIFFile.read(file_path)
+            array = get_structure(file, **kwargs)
+            return _as_single_model_if_possible(array)
+        case ".bcif":
+            from .pdbx import BinaryCIFFile, get_structure
+            file = BinaryCIFFile.read(file_path)
+            array = get_structure(file, **kwargs)
+            return _as_single_model_if_possible(array)
+        case ".gro":
+            from .gro import GROFile
+            file = GROFile.read(file_path)
+            array = file.get_structure(**kwargs)
+            return _as_single_model_if_possible(array)
+        case ".mmtf":
+            from .mmtf import MMTFFile, get_structure
+            file = MMTFFile.read(file_path)
+            array = get_structure(file, **kwargs)
+            return _as_single_model_if_possible(array)
+        case ".npz":
+            from .npz import NpzFile
+            file = NpzFile.read(file_path)
+            array = file.get_structure(**kwargs)
+            return _as_single_model_if_possible(array)
+        case ".mol":
+            from .mol import MOLFile
+            file = MOLFile.read(file_path)
+            array = file.get_structure(**kwargs)
+            # MOL and SDF files only contain a single model
+            return array
+        case ".sdf" | ".sd":
+            from .mol import SDFile, get_structure
+            file = SDFile.read(file_path)
+            array = get_structure(file, **kwargs)
+            return array
+        case ".trr" | ".xtc" | ".tng" | ".dcd" | ".netcdf":
+            if template is None:
+                raise TypeError(
+                    "Template must be specified for trajectory files"
+                )
+            # Filter template for atom ids, if an unfiltered template
+            if (
+                "atom_i" in kwargs
+                and template.shape[-1] != len(kwargs["atom_i"])
+            ):
+                template = template[..., kwargs["atom_i"]]
+            from .trr import TRRFile
+            from .xtc import XTCFile
+            from .tng import TNGFile
+            from .dcd import DCDFile
+            from .netcdf import NetCDFFile
+            if suffix == ".trr":
+                traj_file_cls = TRRFile
+            if suffix == ".xtc":
+                traj_file_cls = XTCFile
+            if suffix == ".tng":
+                traj_file_cls = TNGFile
+            if suffix == ".dcd":
+                traj_file_cls = DCDFile
+            if suffix == ".netcdf":
+                traj_file_cls = NetCDFFile
+            file = traj_file_cls.read(file_path, **kwargs)
+            return file.get_structure(template)
+        case unknown_suffix:
+            raise ValueError(f"Unknown file format '{unknown_suffix}'")
+
+
+def save_structure(file_path, array, **kwargs):
+    """
+    Save an :class:`AtomArray` or class`AtomArrayStack` to a structure
+    file without the need to manually instantiate a :class:`File`
+    object.
+
+    Internally this function uses a :class:`File` object, based on the
+    file extension.
+
+    Parameters
+    ----------
+    file_path : str
+        The path to structure file.
+    array : AtomArray or AtomArrayStack
+        The structure to be saved.
+    kwargs
+        Additional parameters will be passed to the respective `set_structure`
+        method.
+
+    Raises
+    ------
+    ValueError
+        If the file format (i.e. the file extension) is unknown.
+    """
+    # We only need the suffix here
+    _, suffix = os.path.splitext(file_path)
+    match suffix:
+        case ".pdb":
+            from .pdb import PDBFile
+            file = PDBFile()
+            file.set_structure(array, **kwargs)
+            file.write(file_path)
+        case ".pdbqt":
+            from .pdbqt import PDBQTFile
+            file = PDBQTFile()
+            file.set_structure(array, **kwargs)
+            file.write(file_path)
+        case ".cif" | ".pdbx":
+            from .pdbx import CIFFile, set_structure
+            file = CIFFile()
+            set_structure(file, array, **kwargs)
+            file.write(file_path)
+        case ".bcif":
+            from .pdbx import BinaryCIFFile, set_structure
+            file = BinaryCIFFile()
+            set_structure(file, array, **kwargs)
+            file.write(file_path)
+        case ".gro":
+            from .gro import GROFile
+            file = GROFile()
+            file.set_structure(array, **kwargs)
+            file.write(file_path)
+        case ".mmtf":
+            from .mmtf import MMTFFile, set_structure
+            file = MMTFFile()
+            set_structure(file, array, **kwargs)
+            file.write(file_path)
+        case ".npz":
+            from .npz import NpzFile
+            file = NpzFile()
+            file.set_structure(array, **kwargs)
+            file.write(file_path)
+        case ".mol":
+            from .mol import MOLFile
+            file = MOLFile()
+            file.set_structure(array, **kwargs)
+            file.header = _mol_header()
+            file.write(file_path)
+        case ".sdf" | ".sd":
+            from .mol import SDFile, SDRecord, set_structure
+            record = SDRecord()
+            record.set_structure(array, **kwargs)
+            record.header = _mol_header()
+            file = SDFile({"Molecule": record})
+            file.write(file_path)
+        case ".trr" | ".xtc" | ".tng" | ".dcd" | ".netcdf":
+            from .trr import TRRFile
+            from .xtc import XTCFile
+            from .tng import TNGFile
+            from .dcd import DCDFile
+            from .netcdf import NetCDFFile
+            if suffix == ".trr":
+                traj_file_cls = TRRFile
+            if suffix == ".xtc":
+                traj_file_cls = XTCFile
+            if suffix == ".tng":
+                traj_file_cls = TNGFile
+            if suffix == ".dcd":
+                traj_file_cls = DCDFile
+            if suffix == ".netcdf":
+                traj_file_cls = NetCDFFile
+            file = traj_file_cls()
+            file.set_structure(array, **kwargs)
+            file.write(file_path)
+        case unknown_suffix:
+            raise ValueError(f"Unknown file format '{unknown_suffix}'")
+
+
+def _as_single_model_if_possible(atoms):
+    if isinstance(atoms, AtomArrayStack) and atoms.stack_depth() == 1:
+        # Stack containing only one model -> return as atom array
+        return atoms[0]
+    else:
+        return atoms
+
+
+def _mol_header():
+    from .mol import Header
+    return Header(
+        mol_name="Molecule",
+        program="Biotite",
+        time=datetime.datetime.now(),
+        dimensions="3D",
+    )

biotite/structure/io/gro/__init__.py

@@ -0,0 +1,14 @@
+# 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.
+
+"""
+This subpackage is used for reading and writing an :class:`AtomArray` or
+:class:`AtomArrayStack` using the Gro format used by the gromacs
+software package.
+"""
+
+__name__ = "biotite.structure.io.gro"
+__author__ = "Daniel Bauer"
+
+from .file import *

biotite/structure/io/gro/file.py

@@ -0,0 +1,343 @@
+# 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.
+
+__name__ = "biotite.structure.io.gro"
+__author__ = "Daniel Bauer, Patrick Kunzmann"
+__all__ = ["GROFile"]
+
+import numpy as np
+from ...atoms import AtomArray, AtomArrayStack
+from ...box import is_orthogonal
+from ....file import TextFile, InvalidFileError
+from ...repair import infer_elements
+from ...error import BadStructureError
+import copy
+from datetime import datetime
+
+_atom_records = {"res_id"    : (0, 5),
+                 "res_name"  : (5,10),
+                 "atom_name" : (10,15),
+                 "atom_id"   : (15,20),
+                 "coord_x"   : (20, 28),
+                 "coord_y"   : (28, 36),
+                 "coord_z"   : (36, 44),
+                 "v_x"       : (44, 52),
+                 "v_y"       : (52, 60),
+                 "v_z"       : (60, 68)}
+
+
+class GROFile(TextFile):
+    r"""
+    This class represents a GRO file.
+
+    This class only provides support for reading/writing the pure atom
+    information
+
+    Examples
+    --------
+    Load a `\\*.gro` file, modify the structure and save the new
+    structure into a new file:
+
+    >>> import os.path
+    >>> file = GROFile.read(os.path.join(path_to_structures, "1l2y.gro"))
+    >>> array_stack = file.get_structure()
+    >>> array_stack_mod = rotate(array_stack, [1,2,3])
+    >>> file = GROFile()
+    >>> file.set_structure(array_stack_mod)
+    >>> file.write(os.path.join(path_to_directory, "1l2y_mod.gro"))
+
+    """
+    def get_model_count(self):
+        """
+        Get the number of models contained in this GRO file.
+
+        Returns
+        -------
+        model_count : int
+            The number of models.
+        """
+        model_count = 0
+        for line in self.lines:
+            if _is_int(line):
+                model_count += 1
+        return model_count
+
+
+    def get_structure(self, model=None):
+        """
+        Get an :class:`AtomArray` or :class:`AtomArrayStack` from the
+        GRO file.
+
+        Parameters
+        ----------
+        model : int, optional
+            If this parameter is given, the function will return an
+            :class:`AtomArray` from the atoms corresponding to the given
+            model number (starting at 1).
+            Negative values are used to index models starting from the
+            last model insted of the first model.
+            If this parameter is omitted, an :class:`AtomArrayStack`
+            containing all models will be returned, even if the
+            structure contains only one model.
+
+        Returns
+        -------
+        array : AtomArray or AtomArrayStack
+            The return type depends on the `model` parameter.
+        """
+
+        def get_atom_line_i(model_start_i, model_atom_counts):
+            """
+            Helper function to get the indices of all atoms for a model
+            """
+            return np.arange(
+                model_start_i+1, model_start_i+1+model_atom_counts
+            )
+
+        def set_box_dimen(box_param):
+            """
+            Helper function to create the box vectors from the values
+            in the GRO file
+
+            Parameters
+            ----------
+            box_param : list of float
+                The box dimensions in the GRO file.
+
+            Returns
+            -------
+            box_vectors : ndarray, dtype=float, shape=(3,3)
+                The atom array compatible box vectors.
+            """
+            if not any(box_param):
+                return None
+            if len(box_param) == 3:
+                x, y, z = box_param
+                return np.array([[x,0,0], [0,y,0], [0,0,z]], dtype=float)
+            elif len(box_param) == 9:
+                x1, y2, z3, x2, x3, y1, y3, z1, z2 = box_param
+                return np.array(
+                    [[x1,x2,x3], [y1,y2,y3], [z1,z2,z3]], dtype=float
+                )
+            else:
+                raise InvalidFileError(
+                    f"Invalid amount of box parameters: {len(box_param)}"
+                )
+
+        # Line indices where a new model starts
+        model_start_i = np.array([i for i in range(len(self.lines))
+                                  if _is_int(self.lines[i])],
+                                 dtype=int)
+
+        # Number of atoms in each model
+        model_atom_counts = np.array(
+            [int(self.lines[i]) for i in model_start_i]
+        )
+
+        if model is None:
+            # Check if all models have the same length
+            if np.all(model_atom_counts != model_atom_counts[0]):
+                raise BadStructureError("The models in the file have unequal "
+                                        "amount of atoms, give an explicit "
+                                        "model instead")
+            depth = len(model_start_i)
+            length = model_atom_counts[0]
+            array = AtomArrayStack(depth, length)
+
+            # Line indices for annotation determination is determined
+            # from model 1
+            annot_i = get_atom_line_i(model_start_i[0], length)
+        else:
+            if model == 0:
+                raise ValueError("The model index must not be 0")
+            # Negative models mean index starting from last model
+            model = len(model_start_i) + model + 1 if model < 0 else model
+            if model > len(model_start_i):
+                raise ValueError(
+                    f"The file has {len(model_start_i)} models, "
+                    f"the given model {model} does not exist"
+                )
+
+            length = model_atom_counts[model-1]
+            array = AtomArray(length)
+
+            annot_i = get_atom_line_i(model_start_i[model-1], length)
+
+        # Replace empty strings for elements with guessed types
+        # i is index in array, line_i is line index
+        for i, line_i in enumerate(annot_i):
+            line = self.lines[line_i]
+            array.res_id[i] = int(line[0:5])
+            array.res_name[i] = line[5:10].strip()
+            array.atom_name[i] = line[10:15].strip()
+        array.element = infer_elements(array.atom_name)
+
+        # Fill in coordinates and boxes
+        if isinstance(array, AtomArray):
+            atom_i = annot_i
+            for i, line_i in enumerate(atom_i):
+                line = self.lines[line_i]
+                # gro files use nm instead of A
+                array.coord[i,0] = float(line[20:28])*10
+                array.coord[i,1] = float(line[28:36])*10
+                array.coord[i,2] = float(line[36:44])*10
+            # Box is stored in last line (after coordinates)
+            box_i = atom_i[-1] + 1
+            box_param = [float(e)*10 for e in self.lines[box_i].split()]
+            array.box = set_box_dimen(box_param)
+
+        elif isinstance(array, AtomArrayStack):
+            for m in range(len(model_start_i)):
+                atom_i = get_atom_line_i(
+                    model_start_i[m], model_atom_counts[m]
+                )
+                for i, line_i in enumerate(atom_i):
+                    line = self.lines[line_i]
+                    array.coord[m,i,0] = float(line[20:28])*10
+                    array.coord[m,i,1] = float(line[28:36])*10
+                    array.coord[m,i,2] = float(line[36:44])*10
+                # Box is stored in last line (after coordinates)
+                box_i = atom_i[-1] + 1
+                box_param = [float(e)*10 for e in self.lines[box_i].split()]
+                box = set_box_dimen(box_param)
+                # Create a box in the stack if not already existing
+                # and the box is not a dummy
+                if box is not None:
+                    if array.box is None:
+                        array.box = np.zeros((array.stack_depth(), 3, 3))
+                    array.box[m] = box
+
+        return array
+
+
+    def set_structure(self, array):
+        """
+        Set the :class:`AtomArray` or :class:`AtomArrayStack` for the
+        file.
+
+        Parameters
+        ----------
+        array : AtomArray or AtomArrayStack
+            The array or stack to be saved into this file. If a stack
+            is given, each array in the stack is saved as separate
+            model.
+        """
+        def get_box_dimen(array):
+            """
+            GRO files have the box dimensions as last line for each
+            model.
+            In case, the `box` attribute of the atom array is
+            `None`, we simply use the min and max coordinates in xyz
+            to get the correct size
+
+            Parameters
+            ----------
+            array : AtomArray
+                The atom array to get the box dimensions from.
+
+            Returns
+            -------
+            box : str
+                The box, properly formatted for GRO files.
+            """
+            if array.box is None:
+                coord = array.coord
+                bx, by, bz = (coord.max(axis=0) - coord.min(axis=0)) / 10
+                return f"{bx:>8.3f} {by:>8.3f} {bz:>8.3f}"
+            else:
+                box = array.box
+                if is_orthogonal(box):
+                    bx, by, bz = np.diag(box) / 10
+                    return f"{bx:>9.5f} {by:>9.5f} {bz:>9.5f}"
+                else:
+                    box = box / 10
+                    box_elements = (
+                        box[0,0], box[1,1], box[2,2],
+                        box[0,1], box[0,2],
+                        box[1,0], box[1,2],
+                        box[2,0], box[2,1],
+                    )
+                    return " ".join([f"{e:>9.5f}" for e in box_elements])
+
+        if "atom_id" in array.get_annotation_categories():
+            atom_id = array.atom_id
+        else:
+            atom_id = np.arange(1, array.array_length() + 1)
+        # Atom IDs are supported up to 99999,
+        # but negative IDs are also possible
+        gro_atom_id = np.where(
+            atom_id > 0,
+            ((atom_id - 1) % 99999) + 1,
+            atom_id
+        )
+        # Residue IDs are supported up to 9999,
+        # but negative IDs are also possible
+        gro_res_id = np.where(
+            array.res_id > 0,
+            ((array.res_id - 1) % 99999) + 1,
+            array.res_id
+        )
+
+        if isinstance(array, AtomArray):
+            self.lines = [None] * (array.array_length() + 3)
+
+            # Write header lines
+            self.lines[0] = f"Generated by Biotite at {datetime.now()}"
+            self.lines[1] = str(array.array_length())
+
+            # Write atom lines
+            fmt = "{:>5d}{:5s}{:>5s}{:>5d}{:>8.3f}{:>8.3f}{:>8.3f}"
+            for i in range(array.array_length()):
+                # gro format is in nm -> multiply coords by 10
+                self.lines[i+2] = fmt.format(
+                    gro_res_id[i], array.res_name[i], array.atom_name[i],
+                    gro_atom_id[i], array.coord[i,0]/10, array.coord[i,1]/10,
+                    array.coord[i,2]/10
+                )
+            # Write box lines
+            self.lines[-1] = get_box_dimen(array)
+        elif isinstance(array, AtomArrayStack):
+            self.lines = []
+            # The entire information, but the coordinates,
+            # is equal for each model
+            # Therefore template lines are created
+            # which are afterwards applied for each model
+            templines = [None] * array.array_length()
+            fmt = '{:>5d}{:5s}{:>5s}{:5d}'
+            for i in range(array.array_length()):
+                templines[i] = fmt.format(gro_res_id[i], array.res_name[i],
+                                           array.atom_name[i], gro_atom_id[i])
+
+            for i in range(array.stack_depth()):
+                self.lines.append(
+                    f"Generated by Biotite at {datetime.now()}, model={i+1}"
+                )
+                self.lines.append(str(array.array_length()))
+
+                # Fill in coordinates for each model
+                modellines = copy.copy(templines)
+                for j, line in enumerate(modellines):
+                    # Insert coordinates
+                    line = (line + "{:>8.3f}{:>8.3f}{:>8.3f}".format(
+                                    array.coord[i,j,0]/10,
+                                    array.coord[i,j,1]/10,
+                                    array.coord[i,j,2]/10))
+                    modellines[j] = line
+                self.lines.extend(modellines)
+                self.lines.append(get_box_dimen(array[i]))
+        else:
+            raise TypeError("An atom array or stack must be provided")
+        # Add terminal newline, since PyMOL requires it
+        self.lines.append("")
+
+
+def _is_int(string):
+    """
+    Return ``True`, if the string can be parsed to an int.
+    """
+    try:
+        int(string)
+        return True
+    except ValueError:
+        return False

biotite/structure/io/mmtf/__init__.py

@@ -0,0 +1,21 @@
+# 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.
+
+"""
+This subpackage is used for reading and writing an :class:`AtomArray` or
+:class:`AtomArrayStack` using the binary MMTF format. This format
+features a smaller file size and a highly increased I/O operation
+performance, than the text based file formats.
+
+DEPRECATED: Use :class:`biotite.structure.io.pdbx.BinaryCIFFile`
+instead.
+"""
+
+__name__ = "biotite.structure.io.mmtf"
+__author__ = "Patrick Kunzmann"
+
+from .assembly import *
+from .file import *
+from .convertfile import *
+from .convertarray import *