Source code for MDAnalysis.transformations.fit

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"""\
Fitting transformations --- :mod:`MDAnalysis.transformations.fit`
=================================================================

Translate and/or rotates the coordinates of a given trajectory to align
a given AtomGroup to a reference structure.

.. autoclass:: fit_translation

.. autoclass:: fit_rot_trans

"""
import numpy as np

from ..analysis import align
from ..lib.transformations import euler_from_matrix, euler_matrix

from .base import TransformationBase


[docs] class fit_translation(TransformationBase): """Translates a given AtomGroup so that its center of geometry/mass matches the respective center of the given reference. A plane can be given by the user using the option `plane`, and will result in the removal of the translation motions of the AtomGroup over that particular plane. Example ------- Removing the translations of a given AtomGroup `ag` on the XY plane by fitting its center of mass to the center of mass of a reference `ref`: .. code-block:: python ag = u.select_atoms("protein") ref = mda.Universe("reference.pdb") transform = mda.transformations.fit_translation(ag, ref, plane="xy", weights="mass") u.trajectory.add_transformations(transform) Parameters ---------- ag : Universe or AtomGroup structure to translate, a :class:`~MDAnalysis.core.groups.AtomGroup` or a whole :class:`~MDAnalysis.core.universe.Universe` reference : Universe or AtomGroup reference structure, a :class:`~MDAnalysis.core.groups.AtomGroup` or a whole :class:`~MDAnalysis.core.universe.Universe` plane: str, optional used to define the plane on which the translations will be removed. Defined as a string of the plane. Suported planes are yz, xz and xy planes. weights : {"mass", ``None``} or array_like, optional choose weights. With ``"mass"`` uses masses as weights; with ``None`` weigh each atom equally. If a float array of the same length as `ag` is provided, use each element of the `array_like` as a weight for the corresponding atom in `ag`. Returns ------- MDAnalysis.coordinates.timestep.Timestep .. versionchanged:: 2.0.0 The transformation was changed from a function/closure to a class with ``__call__``. .. versionchanged:: 2.0.0 The transformation was changed to inherit from the base class for limiting threads and checking if it can be used in parallel analysis. """ def __init__(self, ag, reference, plane=None, weights=None, max_threads=None, parallelizable=True): super().__init__(max_threads=max_threads, parallelizable=parallelizable) self.ag = ag self.reference = reference self.plane = plane self.weights = weights if self.plane is not None: axes = {'yz': 0, 'xz': 1, 'xy': 2} try: self.plane = axes[self.plane] except (TypeError, KeyError): raise ValueError(f'{self.plane} is not a valid plane') \ from None try: if self.ag.atoms.n_residues != self.reference.atoms.n_residues: errmsg = ( f"{self.ag} and {self.reference} have mismatched" f"number of residues" ) raise ValueError(errmsg) except AttributeError: errmsg = ( f"{self.ag} or {self.reference} is not valid" f"Universe/AtomGroup" ) raise AttributeError(errmsg) from None self.ref, self.mobile = align.get_matching_atoms(self.reference.atoms, self.ag.atoms) self.weights = align.get_weights(self.ref.atoms, weights=self.weights) self.ref_com = self.ref.center(self.weights) def _transform(self, ts): mobile_com = np.asarray(self.mobile.atoms.center(self.weights), np.float32) vector = self.ref_com - mobile_com if self.plane is not None: vector[self.plane] = 0 ts.positions += vector return ts
[docs] class fit_rot_trans(TransformationBase): """Perform a spatial superposition by minimizing the RMSD. Spatially align the group of atoms `ag` to `reference` by doing a RMSD fit. This fit works as a way to remove translations and rotations of a given AtomGroup in a trajectory. A plane can be given using the flag `plane` so that only translations and rotations in that particular plane are removed. This is useful for protein-membrane systems to where the membrane must remain in the same orientation. Note ---- ``max_threads`` is set to 1 for this transformation with which it performs better. Example ------- Removing the translations and rotations of a given AtomGroup `ag` on the XY plane by fitting it to a reference `ref`, using the masses as weights for the RMSD fit: .. code-block:: python ag = u.select_atoms("protein") ref = mda.Universe("reference.pdb") transform = mda.transformations.fit_rot_trans(ag, ref, plane="xy", weights="mass") u.trajectory.add_transformations(transform) Parameters ---------- ag : Universe or AtomGroup structure to translate and rotate, a :class:`~MDAnalysis.core.groups.AtomGroup` or a whole :class:`~MDAnalysis.core.universe.Universe` reference : Universe or AtomGroup reference structure, a :class:`~MDAnalysis.core.groups.AtomGroup` or a whole :class:`~MDAnalysis.core.universe.Universe` plane: str, optional used to define the plane on which the rotations and translations will be removed. Defined as a string of the plane. Supported planes are "yz", "xz" and "xy" planes. weights : {"mass", ``None``} or array_like, optional choose weights. With ``"mass"`` uses masses as weights; with ``None`` weigh each atom equally. If a float array of the same length as `ag` is provided, use each element of the `array_like` as a weight for the corresponding atom in `ag`. Returns ------- MDAnalysis.coordinates.timestep.Timestep .. versionchanged:: 2.0.0 The transformation was changed from a function/closure to a class with ``__call__``. .. versionchanged:: 2.0.0 The transformation was changed to inherit from the base class for limiting threads and checking if it can be used in parallel analysis. """ def __init__(self, ag, reference, plane=None, weights=None, max_threads=1, parallelizable=True): super().__init__(max_threads=max_threads, parallelizable=parallelizable) self.ag = ag self.reference = reference self.plane = plane self.weights = weights if self.plane is not None: axes = {'yz': 0, 'xz': 1, 'xy': 2} try: self.plane = axes[self.plane] except (TypeError, KeyError): raise ValueError(f'{self.plane} is not a valid plane') \ from None try: if self.ag.atoms.n_residues != self.reference.atoms.n_residues: errmsg = ( f"{self.ag} and {self.reference} have mismatched " f"number of residues" ) raise ValueError(errmsg) except AttributeError: errmsg = ( f"{self.ag} or {self.reference} is not valid " f"Universe/AtomGroup" ) raise AttributeError(errmsg) from None self.ref, self.mobile = align.get_matching_atoms(self.reference.atoms, self.ag.atoms) self.weights = align.get_weights(self.ref.atoms, weights=self.weights) self.ref_com = self.ref.center(self.weights) self.ref_coordinates = self.ref.atoms.positions - self.ref_com def _transform(self, ts): mobile_com = self.mobile.atoms.center(self.weights) mobile_coordinates = self.mobile.atoms.positions - mobile_com rotation, dump = align.rotation_matrix(mobile_coordinates, self.ref_coordinates, weights=self.weights) vector = self.ref_com if self.plane is not None: matrix = np.r_[rotation, np.zeros(3).reshape(1, 3)] matrix = np.c_[matrix, np.zeros(4)] euler_angs = np.asarray(euler_from_matrix(matrix, axes='sxyz'), np.float32) for i in range(0, euler_angs.size): euler_angs[i] = (euler_angs[self.plane] if i == self.plane else 0) rotation = euler_matrix(euler_angs[0], euler_angs[1], euler_angs[2], axes='sxyz')[:3, :3] vector[self.plane] = mobile_com[self.plane] ts.positions = ts.positions - mobile_com ts.positions = np.dot(ts.positions, rotation.T) ts.positions = ts.positions + vector return ts