qp.analyze.multiwfn.get_com¶
- qp.analyze.multiwfn.get_com(fragment_atom_indices, scr_dir_path)[source]¶
Gets the center of mass of the atoms in the PDB file (0.pdb). Calculates the center of mass only for the given fragment atom indices.
- Parameters:
fragment_atom_indices (list of int) – A list of atom serial numbers to include in the calculation.
- Returns:
center_of_mass – List containing the x, y, z coordinates
- Return type:
list