Molecule.
part_angle
(self, bond_a, bond_b, atoms, angle, zero)¶Change the bond angle of two bond vectors. Variable atoms
specifies which atoms or rather which part of the molecule needs to be
rotated in order to change the specified bond angle. First however the
system needs to be set to zero. Therefore, the atom id to define the new
coordinate system must be given for the set of specified atoms.
Normally this is the atom that touches the angle.
The rotation axis is determined by creating the cross product of the two bond vectors. Thus, getting the normal vector of a surface that contains both bond vectors.
Parameters: |
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Examples
mol.part_angle([0, 1], [1, 2], [1, 2, 3], 90, 1)