Source code for MDAnalysis.converters.OpenMM

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"""OpenMM structure I/O --- :mod:`MDAnalysis.converters.OpenMM`
================================================================


Read coordinates data from a
`OpenMM <http://docs.openmm.org/latest/api-python/generated/openmm.app.simulation.Simulation.html#openmm.app.simulation.Simulation>`_
:class:`openmm.app.simulation.Simulation` with :class:`OpenMMReader`
into a MDAnalysis Universe.

Also converts other objects within the
`OpenMM Application Layer <http://docs.openmm.org/latest/api-python/app.html>`_:

- `openmm.app.pdbfile.PDBFile <http://docs.openmm.org/latest/api-python/generated/openmm.app.pdbfile.PDBFile.html#openmm.app.pdbfile.PDBFile>`_
- `openmm.app.modeller.Modeller <http://docs.openmm.org/latest/api-python/generated/openmm.app.modeller.Modeller.html#openmm.app.modeller.Modeller>`_
- `openmm.app.pdbxfile.PDBxFile <http://docs.openmm.org/latest/api-python/generated/openmm.app.pdbxfile.PDBxFile.html#openmm.app.pdbxfile.PDBxFile>`_

Example
-------
OpenMM can read various file formats into OpenMM objects.
MDAnalysis can then convert some of these OpenMM objects into MDAnalysis Universe objects.

    >>> import openmm.app as app
    >>> import MDAnalysis as mda
    >>> from MDAnalysis.tests.datafiles import PDBX
    >>> pdbxfile = app.PDBxFile(PDBX)
    >>> mda.Universe(pdbxfile)
    <Universe with 60 atoms>



Classes
-------

.. autoclass:: OpenMMSimulationReader
   :members:

.. autoclass:: OpenMMAppReader
   :members:


"""


import numpy as np

from ..coordinates import base


[docs] class OpenMMSimulationReader(base.SingleFrameReaderBase): """Reader for OpenMM Simulation objects .. versionadded:: 2.0.0 """ format = "OPENMMSIMULATION" units = {"time": "ps", "length": "nm", "velocity": "nm/ps", "force": "kJ/(mol*nm)", "energy": "kJ/mol"} @staticmethod def _format_hint(thing): """Can this reader read *thing*? """ try: from openmm.app import Simulation except ImportError: try: # pragma: no cover from simtk.openmm.app import Simulation except ImportError: return False else: return isinstance(thing, Simulation) def _read_first_frame(self): self.n_atoms = self.filename.topology.getNumAtoms() self.ts = self._mda_timestep_from_omm_context() if self.convert_units: self.convert_pos_from_native(self.ts._pos) self.ts.triclinic_dimensions = self.convert_pos_from_native( self.ts.triclinic_dimensions, inplace=False ) self.ts.dimensions[3:] = _sanitize_box_angles(self.ts.dimensions[3:]) self.convert_velocities_from_native(self.ts._velocities) self.convert_forces_from_native(self.ts._forces) self.convert_time_from_native(self.ts.dt) def _mda_timestep_from_omm_context(self): """ Construct Timestep object from OpenMM context """ try: import openmm.unit as u except ImportError: # pragma: no cover import simtk.unit as u state = self.filename.context.getState(-1, getVelocities=True, getForces=True, getEnergy=True) n_atoms = self.filename.context.getSystem().getNumParticles() ts = self._Timestep(n_atoms, **self._ts_kwargs) ts.frame = 0 ts.data["time"] = state.getTime()._value ts.data["potential_energy"] = ( state.getPotentialEnergy().in_units_of(u.kilojoule/u.mole) ) ts.data["kinetic_energy"] = ( state.getKineticEnergy().in_units_of(u.kilojoule/u.mole) ) ts.triclinic_dimensions = state.getPeriodicBoxVectors( asNumpy=True)._value ts.dimensions[3:] = _sanitize_box_angles(ts.dimensions[3:]) ts.positions = state.getPositions(asNumpy=True)._value ts.velocities = state.getVelocities(asNumpy=True)._value ts.forces = state.getForces(asNumpy=True)._value return ts
[docs] class OpenMMAppReader(base.SingleFrameReaderBase): """Reader for OpenMM Application layer objects See also `the object definition in the OpenMM Application layer <http://docs.openmm.org/latest/api-python/generated/openmm.app.simulation.Simulation.html#openmm.app.simulation.Simulation>`_ .. versionadded:: 2.0.0 """ format = "OPENMMAPP" units = {"time": "ps", "length": "nm"} @staticmethod def _format_hint(thing): """Can this reader read *thing*? """ try: from openmm import app except ImportError: try: # pragma: no cover from simtk.openmm import app except ImportError: return False else: return isinstance(thing, (app.PDBFile, app.Modeller, app.PDBxFile)) def _read_first_frame(self): self.n_atoms = self.filename.topology.getNumAtoms() self.ts = self._mda_timestep_from_omm_app() if self.convert_units: self.convert_pos_from_native(self.ts._pos) if self.ts.dimensions is not None: self.ts.triclinic_dimensions = self.convert_pos_from_native( self.ts.triclinic_dimensions, inplace=False ) self.ts.dimensions[3:] = _sanitize_box_angles(self.ts.dimensions[3:]) def _mda_timestep_from_omm_app(self): """ Construct Timestep object from OpenMM Application object """ omm_object = self.filename n_atoms = omm_object.topology.getNumAtoms() ts = self._Timestep(n_atoms, **self._ts_kwargs) ts.frame = 0 if omm_object.topology.getPeriodicBoxVectors() is not None: ts.triclinic_dimensions = np.array( omm_object.topology.getPeriodicBoxVectors()._value ) ts.dimensions[3:] = _sanitize_box_angles(ts.dimensions[3:]) ts.positions = np.array(omm_object.getPositions()._value) return ts
def _sanitize_box_angles(angles): """ Ensure box angles correspond to first quadrant See `discussion on unitcell angles <https://github.com/MDAnalysis/mdanalysis/pull/2917/files#r620558575>`_ """ inverted = 180 - angles return np.min(np.array([angles, inverted]), axis=0)