def __init__(self, name=None, id=None, atoms=0):
"""
Creating a new Molecule instance with no arguments will create a new
empty molecule in VMD. Passing a valid molecule id will make the
Molecule instance mirror the state of the corresponding molecule in VMD.
If id is None, and a name is given, the new molecule will have that name.
"""
if id is None:
if name is None:
name = "molecule"
self.id = molecule.new(name, atoms)
else:
self.id = id
self.atoms = molecule.numatoms(self.id)
if not molecule.exists(self.id):
raise ValueError, "Molecule with id %d does not exist." % self.id
def __init__(self, name=None, id=None, atoms=0):
"""
Creating a new Molecule instance with no arguments will create a new
empty molecule in VMD. Passing a valid molecule id will make the
Molecule instance mirror the state of the corresponding molecule in VMD.
If id is None, and a name is given, the new molecule will have that name.
"""
if id is None:
if name is None:
name = "molecule"
self.id = molecule.new(name, atoms)
else:
self.id = id
self.atoms = molecule.numatoms(self.id)
if not molecule.exists(self.id):
raise ValueError, "Molecule with id %d does not exist." % self.id
def numAtoms(self): """ Returns the number of atoms in the molecule.""" return molecule.numatoms(self.id)
def numAtoms(self):
""" Returns the number of atoms in the molecule."""
return molecule.numatoms(self.id)