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 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 __len__(self):
return len(_label.listall(self.category))
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")]
