Frag
- class optking.frag.Frag(Z, geom, masses, intcos=None, frozen=False)[source]
Bases:
object
Attributes Summary
Methods Summary
Bmat
()Prepend h_bonds because that's where optking 2 places them
add_intcos_from_connectivity
([connectivity])freeze
()from_dict
(D)is_atom
()q
()q_array
()q_show
()to_dict
()Update orientation of each dihedrals/tors coordinate This saves an indicator if dihedral is slightly less than pi, or slighly more than -pi.
Attributes Documentation
- Z
- frozen
- geom
- intcos
- masses
- natom
- num_intcos
Methods Documentation
- update_dihedral_orientations()[source]
Update orientation of each dihedrals/tors coordinate This saves an indicator if dihedral is slightly less than pi, or slighly more than -pi. Subsequently, computation of values can be greater than pi or less than -pi to enable computation of Delta(q) when q passed through pi.