overreact/coords.py
def _find_point_group_symmetric_dihedral(
    atomcoords, groups, axes, rotor_class, proper_axes=None, rtol=0.0, atol=1.0e-2
):
    """Find a dihedral point group for symmetric tops.

    Point groups searched for are: Dn, Dnh, Dnd.

    See find_point_group for information on parameters and return values.
    """
    if proper_axes is None:
        proper_axes = _get_proper_axes(
            atomcoords, groups, axes, rotor_class, rtol=rtol, atol=atol
        )
    mirror_axes = _get_mirror_planes(
        atomcoords, groups, axes, rotor_class, proper_axes, rtol=rtol, atol=atol
    )

    if mirror_axes:
        if mirror_axes[0][0] == "h":
            return f"D{proper_axes[0][0]}h"
        elif len([v for c, v in mirror_axes if c == "v"]) == proper_axes[0][0]:
            # all vertical mirror planes are dihedral for Dnd point groups
            return f"D{proper_axes[0][0]}d"
    return f"D{proper_axes[0][0]}"
Find a dihedral point group for symmetric tops.

    Point groups searched for are: Dn, Dnh, Dnd.

    See find_point_group for information on parameters and return values.
    
Find a dihedral point group for symmetric tops.
Point groups searched for are: Dn, Dnh, Dnd.

See find_point_group for information on parameters and return values.
Find a dihedral point group for symmetric tops . Point groups searched for are : Dn Dnh Dnd . See find_point_group for information on parameters and return values .
def _find_point_group_symmetric_dihedral(
    atomcoords, groups, axes, rotor_class, proper_axes=None, rtol=0.0, atol=1.0e-2
):
    if proper_axes is None:
        proper_axes = _get_proper_axes(
            atomcoords, groups, axes, rotor_class, rtol=rtol, atol=atol
        )
    mirror_axes = _get_mirror_planes(
        atomcoords, groups, axes, rotor_class, proper_axes, rtol=rtol, atol=atol
    )
    if mirror_axes:
        if mirror_axes[0][0] == "h":
            return f"D{proper_axes[0][0]}h"
        elif len([v for c, v in mirror_axes if c == "v"]) == proper_axes[0][0]:
            return f"D{proper_axes[0][0]}d"
    return f"D{proper_axes[0][0]}"
def _find_point_group_symmetric_dihedral ( atomcoords , groups , axes , rotor_class , proper_axes = None , rtol = 0.0 , atol = 1.0e-2 ) : if proper_axes is None : proper_axes = _get_proper_axes ( atomcoords , groups , axes , rotor_class , rtol = rtol , atol = atol ) mirror_axes = _get_mirror_planes ( atomcoords , groups , axes , rotor_class , proper_axes , rtol = rtol , atol = atol ) if mirror_axes : if mirror_axes [ 0 ] [ 0 ] == "h" : return f"D{proper_axes[0][0]}h" elif len ( [ v for c , v in mirror_axes if c == "v" ] ) == proper_axes [ 0 ] [ 0 ] : return f"D{proper_axes[0][0]}d" return f"D{proper_axes[0][0]}"
Find a dihedral point group for symmetric tops.
Find a dihedral point group for symmetric tops .
"""Find a dihedral point group for symmetric tops.

    Point groups searched for are: Dn, Dnh, Dnd.

    See find_point_group for information on parameters and return values.
    """ # all vertical mirror planes are dihedral for Dnd point groups
atomcoords
groups
axes
rotor_class
proper_axes
rtol
atol