Python SpaceGroup.is_subgroup示例

示例#1

def symmetry_relation(initial_point_group, final_point_group):
    if initial_point_group in ["3m", "-3m"]:
        initial_point_group += "1"
    if final_point_group in ["3m", "-3m"]:
        final_point_group += "1"

    initial = SpaceGroup(f"P{initial_point_group}")
    final = SpaceGroup(f"P{final_point_group}")
    if initial == final:
        return SymmRelation.same
    elif final.is_subgroup(initial):
        return SymmRelation.subgroup
    elif final.is_supergroup(initial):
        return SymmRelation.supergroup
    else:
        return SymmRelation.another

示例#2

def symmetry_relation(initial_point_group, final_point_group):
    """ Check the point group symmetry relation using the space group relation
    implemented in pymatgen.
    """
    if initial_point_group in ["3m", "-3m"]:
        initial_point_group += "1"
    if final_point_group in ["3m", "-3m"]:
        final_point_group += "1"

    initial = SpaceGroup(f"P{initial_point_group}")
    final = SpaceGroup(f"P{final_point_group}")
    if initial == final:
        return SymmRelation.same
    elif final.is_subgroup(initial):
        return SymmRelation.subgroup
    elif final.is_supergroup(initial):
        return SymmRelation.supergroup
    else:
        return SymmRelation.another