예제 #1
0
  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
예제 #2
0
    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
예제 #3
0
 def numAtoms(self):
   """ Returns the number of atoms in the molecule."""
   return molecule.numatoms(self.id)
예제 #4
0
 def numAtoms(self):
     """ Returns the number of atoms in the molecule."""
     return molecule.numatoms(self.id)