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

    Point groups searched for are: Td, Oh, Ih.
    I might eventually search for T, Th, O in the future.

    See find_point_group for information on parameters and return values.
    """
    if not _has_inversion_center(atomcoords, groups, rtol=rtol, atol=atol):
        return "Td"

    if proper_axes is None:
        proper_axes = _get_proper_axes(
            atomcoords, groups, axes, rotor_class, rtol=rtol, atol=atol
        )

    for n, _ in proper_axes:
        if n == 5:
            return "Ih"
        elif n < 5:
            break
    return "Oh"

    # see https://www.chem.uci.edu/~lawm/9-28.pdf for more about high
    # symmetry groups
    # see too
    # http://web.mit.edu/5.03/www/readings/point_groups/point_groups.pdf

    # the following workflow is loosely inspired by some articles:
    # 1. DOI:10.1016/0097-8485(76)80004-6
    #     elif _has_3_C4(atomcoords):
    #         if _has_center_of_inversion(atomcoords):
    #             return "oh"
    #         else:
    #             return "o"
    #     elif _has_3_S4_parallel_to_C2(atomcoords):
    #         return "td"
    #     elif _has_center_of_inversion(atomcoords):
    #         return "th"
    #     else:
    #         return "t"
Find point group for spheric tops.

    Point groups searched for are: Td, Oh, Ih.
    I might eventually search for T, Th, O in the future.

    See find_point_group for information on parameters and return values.
    
Find point group for spheric tops.
Point groups searched for are: Td, Oh, Ih.
I might eventually search for T, Th, O in the future.

See find_point_group for information on parameters and return values.
Find point group for spheric tops . Point groups searched for are : Td Oh Ih . I might eventually search for T Th O in the future . See find_point_group for information on parameters and return values .
def _find_point_group_spheric(
    atomcoords, groups, axes, rotor_class, proper_axes=None, rtol=0.0, atol=1.0e-2
):
    if not _has_inversion_center(atomcoords, groups, rtol=rtol, atol=atol):
        return "Td"
    if proper_axes is None:
        proper_axes = _get_proper_axes(
            atomcoords, groups, axes, rotor_class, rtol=rtol, atol=atol
        )
    for n, _ in proper_axes:
        if n == 5:
            return "Ih"
        elif n < 5:
            break
    return "Oh"
def _find_point_group_spheric ( atomcoords , groups , axes , rotor_class , proper_axes = None , rtol = 0.0 , atol = 1.0e-2 ) : if not _has_inversion_center ( atomcoords , groups , rtol = rtol , atol = atol ) : return "Td" if proper_axes is None : proper_axes = _get_proper_axes ( atomcoords , groups , axes , rotor_class , rtol = rtol , atol = atol ) for n , _ in proper_axes : if n == 5 : return "Ih" elif n < 5 : break return "Oh"
Find point group for spheric tops.
Find point group for spheric tops .
"""Find point group for spheric tops.

    Point groups searched for are: Td, Oh, Ih.
    I might eventually search for T, Th, O in the future.

    See find_point_group for information on parameters and return values.
    """ # see https://www.chem.uci.edu/~lawm/9-28.pdf for more about high # symmetry groups # see too # http://web.mit.edu/5.03/www/readings/point_groups/point_groups.pdf # the following workflow is loosely inspired by some articles: # 1. DOI:10.1016/0097-8485(76)80004-6 #     elif _has_3_C4(atomcoords): #         if _has_center_of_inversion(atomcoords): #             return "oh" #         else: #             return "o" #     elif _has_3_S4_parallel_to_C2(atomcoords): #         return "td" #     elif _has_center_of_inversion(atomcoords): #         return "th" #     else: #         return "t"
atomcoords
groups
axes
rotor_class
proper_axes
rtol
atol