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)