def get_label_data(category, atomids, molids): """ Utility function to get VMD data for label. """ rev_atomids = atomids[::-1] rev_molids = molids[::-1] for hit in _label.listall(category): if hit['atomid'] == atomids and hit['molid'] == molids: # Found it, return data return hit # The lists of atomids and molids may be reversed elif hit['atomid'] == rev_atomids and hit['molid'] == rev_molids: # Found it, return data return hit
def __iter__(self): for label in _label.listall(self.category): yield self._label_cls(*(Atom(a, Molecule(m)) for a, m in zip(label['atomid'], label['molid'])))
def __len__(self): return len(_label.listall(self.category))
def atomLabels(): """ Returns a list of all existing atom labels.""" return [ apply(AtomLabel, d["molid"] + d["atomid"]) for d in label.listall("Atoms") ]
def dihedralLabels(): """ Returns a list of all existing dihedral labels.""" return [ apply(DihedralLabel, d["molid"] + d["atomid"]) for d in label.listall("Dihedrals") ]
def angleLabels(): """ Returns a list of all existing angle labels.""" return [ apply(AngleLabel, d["molid"] + d["atomid"]) for d in label.listall("Angles") ]
def bondLabels(): """ Returns a list of all existing bond labels.""" return [ apply(BondLabel, d["molid"] + d["atomid"]) for d in label.listall("Bonds") ]
def __iter__(self): for label in _label.listall(self.category): yield self._label_cls( *(Atom(a, Molecule(m)) for a, m in zip(label['atomid'], label['molid'])))
def dihedralLabels(): """ Returns a list of all existing dihedral labels.""" return [apply(DihedralLabel, d["molid"]+d["atomid"]) for d in label.listall("Dihedrals")]
def angleLabels(): """ Returns a list of all existing angle labels.""" return [apply(AngleLabel, d["molid"]+d["atomid"]) for d in label.listall("Angles")]
def bondLabels(): """ Returns a list of all existing bond labels.""" return [apply(BondLabel, d["molid"]+d["atomid"]) for d in label.listall("Bonds")]
def atomLabels(): """ Returns a list of all existing atom labels.""" return [apply(AtomLabel, d["molid"]+d["atomid"]) for d in label.listall("Atoms")]