def from_file(cls, filename, format=None,name="molecule"):
hand = FileHandler()
data = hand.read(filename,format)
atomlist = [ (at.atno, at.r) for at in data.molecule.atoms ]
return cls( name, atomlist = atomlist,
charge = data.molecule.charge,
multiplicity = data.molecule.multiplicity)
def from_file(cls, filename, format=None, name="molecule"):
hand = FileHandler()
data = hand.read(filename, format)
atomlist = [(at.atno, at.r) for at in data.molecule.atoms]
return cls(name,
atomlist=atomlist,
charge=data.molecule.charge,
multiplicity=data.molecule.multiplicity)
def dump(self, filename, format=None):
from PyQuante.IO.Data import Data
data = Data()
data.molecule = self
hand = FileHandler()
hand.write(filename, data, format)
def dump(self,filename, format=None):
from PyQuante.IO.Data import Data
data = Data()
data.molecule = self
hand = FileHandler()
hand.write(filename,data,format)
