def GetTopology(self):
"""Determine bonded topology of molecules from coordinates."""
topology.GetBondGraph(self)
topology.GetBonds(self)
topology.GetAngles(self)
topology.GetTorsions(self)
topology.GetOutofplanes(self)
topology.GetNonints(self)
def GetTopology(self):
"""Determine bonded topology of molecules from coordinates."""
self.bond_graph = topology.GetBondGraph(self.atoms)
self.bonds = topology.GetBonds(self.atoms, self.bond_graph)
self.angles = topology.GetAngles(self.atoms, self.bond_graph)
self.torsions = topology.GetTorsions(self.atoms, self.bond_graph)
self.outofplanes = topology.GetOutofplanes(self.atoms, self.bond_graph)
self.nonints = topology.GetNonints(self.bonds, self.angles,
self.torsions)
self.n_bonds = len(self.bonds)
self.n_angles = len(self.angles)
self.n_torsions = len(self.torsions)
self.n_outofplanes = len(self.outofplanes)