Molecule.
add
(self, atom_type, pos, bond=[], r=0, theta=0, phi=0, is_deg=True, name='', residue=0)¶Add a new atom in polar coordinates. The pos
input is either
an atom id, that determines is the bond-start,
or a vector for a specific position.
If the polar coordinates are dependent on a bond vector as an axis,
the bond
variable must be set. The coordinate system is then
transformed to the bond axis. If this variable is set to an empty list,
then the given coordinates are assumed to be dependent on the z-axis.
Parameters: |
|
---|
Examples
mol.add("C", [0, 0, 0])
mol.add("C", 0, r=0.153, theta=-135)
mol.add("C", 1, [0, 1], r=0.153, theta= 135)