def _make_openbabel_from_ccdata(self):
"""Create Open Babel and Pybel molecules from ccData.
"""
obmol = makeopenbabel(self.ccdata.atomcoords,
self.ccdata.atomnos,
charge=self.ccdata.charge,
mult=self.ccdata.mult)
if self.jobfilename is not None:
obmol.SetTitle(self.jobfilename)
return (obmol, pb.Molecule(obmol))
def _make_openbabel_from_ccdata(self):
"""Create Open Babel and Pybel molecules from ccData."""
if not hasattr(self.ccdata, 'charge'):
logging.warning("ccdata object does not have charge, setting to 0")
_charge = 0
else:
_charge = self.ccdata.charge
if not hasattr(self.ccdata, 'mult'):
logging.warning("ccdata object does not have spin multiplicity, setting to 1")
_mult = 1
else:
_mult = self.ccdata.mult
obmol = makeopenbabel(self.ccdata.atomcoords,
self.ccdata.atomnos,
charge=_charge,
mult=_mult)
if self.jobfilename is not None:
obmol.SetTitle(self.jobfilename)
return (obmol, pb.Molecule(obmol))
def _make_openbabel_from_ccdata(self):
"""Create Open Babel and Pybel molecules from ccData."""
if not hasattr(self.ccdata, 'charge'):
logging.warning("ccdata object does not have charge, setting to 0")
_charge = 0
else:
_charge = self.ccdata.charge
if not hasattr(self.ccdata, 'mult'):
logging.warning(
"ccdata object does not have spin multiplicity, setting to 1")
_mult = 1
else:
_mult = self.ccdata.mult
obmol = makeopenbabel(self.ccdata.atomcoords,
self.ccdata.atomnos,
charge=_charge,
mult=_mult)
if self.jobfilename is not None:
obmol.SetTitle(self.jobfilename)
return (obmol, pb.Molecule(obmol))