本文整理匯總了Python中mdtraj.core.topology.Topology.create_standard_bonds方法的典型用法代碼示例。如果您正苦於以下問題：Python Topology.create_standard_bonds方法的具體用法？Python Topology.create_standard_bonds怎麽用？Python Topology.create_standard_bonds使用的例子？那麽, 這裏精選的方法代碼示例或許可以為您提供幫助。您也可以進一步了解該方法所在類mdtraj.core.topology.Topology的用法示例。
在下文中一共展示了Topology.create_standard_bonds方法的1個代碼示例，這些例子默認根據受歡迎程度排序。您可以為喜歡或者感覺有用的代碼點讚，您的評價將有助於係統推薦出更棒的Python代碼示例。
示例1: PDBTrajectoryFile
# 需要導入模塊: from mdtraj.core.topology import Topology [as 別名]
# 或者: from mdtraj.core.topology.Topology import create_standard_bonds [as 別名]
#.........這裏部分代碼省略.........
atomReplacements = PDBTrajectoryFile._atomNameReplacements[resName]
else:
atomReplacements = {}
for atom in residue.atoms:
atomName = atom.get_name()
if atomName in atomReplacements:
atomName = atomReplacements[atomName]
atomName = atomName.strip()
element = atom.element
if element is None:
element = self._guess_element(atomName, residue)
newAtom = self._topology.add_atom(atomName, element, r, serial=atom.serial_number)
atomByNumber[atom.serial_number] = newAtom
# load all of the positions (from every model)
_positions = []
for model in pdb.iter_models(use_all_models=True):
coords = []
for chain in model.iter_chains():
for residue in chain.iter_residues():
for atom in residue.atoms:
coords.append(atom.get_position())
_positions.append(coords)
if not all(len(f) == len(_positions[0]) for f in _positions):
raise ValueError('PDB Error: All MODELs must contain the same number of ATOMs')
self._positions = np.array(_positions)
## The atom positions read from the PDB file
self._unitcell_lengths = pdb.get_unit_cell_lengths()
self._unitcell_angles = pdb.get_unit_cell_angles()
self._topology.create_standard_bonds()
self._topology.create_disulfide_bonds(self.positions[0])
# Add bonds based on CONECT records.
connectBonds = []
for connect in pdb.models[0].connects:
i = connect[0]
for j in connect[1:]:
if i in atomByNumber and j in atomByNumber:
connectBonds.append((atomByNumber[i], atomByNumber[j]))
if len(connectBonds) > 0:
# Only add bonds that don't already exist.
existingBonds = set(self._topology.bonds)
for bond in connectBonds:
if bond not in existingBonds and (bond[1], bond[0]) not in existingBonds:
self._topology.add_bond(bond[0], bond[1])
existingBonds.add(bond)
@staticmethod
def _loadNameReplacementTables():
"""Load the list of atom and residue name replacements."""
if len(PDBTrajectoryFile._residueNameReplacements) == 0:
tree = etree.parse(os.path.join(os.path.dirname(__file__), 'data', 'pdbNames.xml'))
allResidues = {}
proteinResidues = {}
nucleicAcidResidues = {}
for residue in tree.getroot().findall('Residue'):
name = residue.attrib['name']
if name == 'All':
PDBTrajectoryFile._parseResidueAtoms(residue, allResidues)
elif name == 'Protein':
PDBTrajectoryFile._parseResidueAtoms(residue, proteinResidues)
elif name == 'Nucleic':