Python Topology.from_openmm方法代码示例

# 需要导入模块: from mdtraj.core.topology import Topology [as 别名]
# 或者: from mdtraj.core.topology.Topology import from_openmm [as 别名]
    def _initialize(self, simulation):
        """Deferred initialization of the reporter, which happens before
        processing the first report.

        At the time that the first report is processed, we now have access
        to the simulation object, which we don't have at the point when the
        reporter is instantiated

        Parameters
        ----------
        simulation : simtk.openmm.app.Simulation
            The Simulation to generate a report for
        """
        if self._atomSubset is not None:
            if not min(self._atomSubset) >= 0:
                raise ValueError('atomSubset must be zero indexed. '
                                 'the smallest allowable value is zero')
            if not max(self._atomSubset) < simulation.system.getNumParticles():
                raise ValueError('atomSubset must be zero indexed. '
                                 'the largest value must be less than the number '
                                 'of particles in the system')
            if not all(a==int(a) for a in self._atomSubset):
                raise ValueError('all of the indices in atomSubset must be integers')

            self._atomSlice = self._atomSubset
            if hasattr(self._traj_file, 'topology'):
                self._traj_file.topology = _topology_from_subset(
                    Topology.from_openmm(simulation.topology), self._atomSubset)
        else:
            self._atomSlice = slice(None)
            if hasattr(self._traj_file, 'topology'):
                self._traj_file.topology = Topology.from_openmm(simulation.topology)


        system = simulation.system
        if self._temperature:
            # Compute the number of degrees of freedom.
            dof = 0
            for i in range(system.getNumParticles()):
                if system.getParticleMass(i) > 0*units.dalton:
                    dof += 3
            dof -= system.getNumConstraints()
            if any(type(system.getForce(i)) == mm.CMMotionRemover for i in range(system.getNumForces())):
                dof -= 3
            self._dof = dof

        if simulation.topology.getUnitCellDimensions() is None:
            self._cell = False

# 需要导入模块: from mdtraj.core.topology import Topology [as 别名]
# 或者: from mdtraj.core.topology.Topology import from_openmm [as 别名]
    def topology(self, topology_object):
        """Set the topology in the file

        Parameters
        ----------
        topology_object : mdtraj.Topology
            A topology object
        """

        # we want to be able to handle the simtk.openmm Topology object
        # here too, so if it's not an mdtraj topology we'll just guess
        # that it's probably an openmm topology and convert
        if not isinstance(topology_object, Topology):
            topology_object = Topology.from_openmm(topology_object)

        try:
            topology_dict = {"chains": [], "bonds": []}

            for chain in topology_object.chains:
                chain_dict = {"residues": [], "index": int(chain.index)}
                for residue in chain.residues:
                    residue_dict = {
                        "index": int(residue.index),
                        "name": str(residue.name),
                        "atoms": [],
                        "resSeq": int(residue.resSeq),
                    }

                    for atom in residue.atoms:

                        try:
                            element_symbol_string = str(atom.element.symbol)
                        except AttributeError:
                            element_symbol_string = ""

                        residue_dict["atoms"].append(
                            {"index": int(atom.index), "name": str(atom.name), "element": element_symbol_string}
                        )
                    chain_dict["residues"].append(residue_dict)
                topology_dict["chains"].append(chain_dict)

            for atom1, atom2 in topology_object.bonds:
                topology_dict["bonds"].append([int(atom1.index), int(atom2.index)])

        except AttributeError as e:
            raise AttributeError(
                "topology_object fails to implement the"
                "chains() -> residue() -> atoms() and bond() protocol. "
                "Specifically, we encountered the following %s" % e
            )

        # actually set the tables
        try:
            self._remove_node(where="/", name="topology")
        except self.tables.NoSuchNodeError:
            pass

        data = json.dumps(topology_dict)
        if not isinstance(data, bytes):
            data = data.encode("ascii")

        if self.tables.__version__ >= "3.0.0":
            self._handle.create_array(where="/", name="topology", obj=[data])
        else:
            self._handle.createArray(where="/", name="topology", object=[data])

# 需要导入模块: from mdtraj.core.topology import Topology [as 别名]
# 或者: from mdtraj.core.topology.Topology import from_openmm [as 别名]
    def topology(self, topology_object):
        """Set the topology in the file

        Parameters
        ----------
        topology_object : mdtraj.Topology
            A topology object
        """
        _check_mode(self.mode, ('w', 'a'))

        # we want to be able to handle the simtk.openmm Topology object
        # here too, so if it's not an mdtraj topology we'll just guess
        # that it's probably an openmm topology and convert
        if not isinstance(topology_object, Topology):
            topology_object = Topology.from_openmm(topology_object)

        try:
            topology_dict = {
                'chains': [],
                'bonds': []
            }

            for chain in topology_object.chains:
                chain_dict = {
                    'residues': [],
                    'index': int(chain.index)
                }
                for residue in chain.residues:
                    residue_dict = {
                        'index': int(residue.index),
                        'name': str(residue.name),
                        'atoms': [],
                        "resSeq": int(residue.resSeq),
                        "segmentID": str(residue.segment_id)
                    }

                    for atom in residue.atoms:

                        try:
                            element_symbol_string = str(atom.element.symbol)
                        except AttributeError:
                            element_symbol_string = ""

                        residue_dict['atoms'].append({
                            'index': int(atom.index),
                            'name': str(atom.name),
                            'element': element_symbol_string
                        })
                    chain_dict['residues'].append(residue_dict)
                topology_dict['chains'].append(chain_dict)

            for atom1, atom2 in topology_object.bonds:
                topology_dict['bonds'].append([
                    int(atom1.index),
                    int(atom2.index)
                ])

        except AttributeError as e:
            raise AttributeError('topology_object fails to implement the'
                'chains() -> residue() -> atoms() and bond() protocol. '
                'Specifically, we encountered the following %s' % e)

        # actually set the tables
        try:
            self._remove_node(where='/', name='topology')
        except self.tables.NoSuchNodeError:
            pass

        data = json.dumps(topology_dict)
        if not isinstance(data, bytes):
            data = data.encode('ascii')

        if self.tables.__version__ >= '3.0.0':
            self._handle.create_array(where='/', name='topology', obj=[data])
        else:
            self._handle.createArray(where='/', name='topology', object=[data])