def from_string(cls, string, format, name="molecule"):
hand = StringHandler()
data = hand.read(string,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_string(cls, string, format, name="molecule"):
hand = StringHandler()
data = hand.read(string, 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 as_string(self, format="xyz"):
from PyQuante.IO.Data import Data
data = Data()
data.molecule = self
hand = StringHandler()
return hand.write(data, format)
def as_string(self,format="xyz"):
from PyQuante.IO.Data import Data
data = Data()
data.molecule = self
hand = StringHandler()
return hand.write(data, format)