diffpy.structure/tests/test_spacegroups.py at 2351e86f0d4057f39a0f25f3a5baedfe2754638e · diffpy/diffpy.structure · GitHub

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#!/usr/bin/env python
##############################################################################
#
# diffpy.structure  Complex Modeling Initiative
#                   (c) 2019 Brookhaven Science Associates,
#                   Brookhaven National Laboratory.
#                   All rights reserved.
#
# File coded by:    Pavol Juhas
#
# See AUTHORS.txt for a list of people who contributed.
# See LICENSE.txt for license information.
#
##############################################################################

"""Unit tests for diffpy.structure.spacegroups"""


import unittest

from diffpy.structure.spacegroups import FindSpaceGroup, GetSpaceGroup, SpaceGroupList, _hashSymOpList

# ----------------------------------------------------------------------------


class TestRoutines(unittest.TestCase):

    def setUp(self):
        return

    def test_old_alt_name(self):
        "check GetSpaceGroup lookup from deprecated alt_name values"
        # alt_name values which do not map to short_name or pdb_name
        altnames_sgnos = (
            ("P M 3", 200),
            ("P N 3", 201),
            ("F M 3", 202),
            ("F D 3", 203),
            ("I M 3", 204),
            ("P A 3", 205),
            ("I A 3", 206),
            ("P M 3 M", 221),
            ("P N 3 N", 222),
            ("P M 3 N", 223),
            ("P N 3 M", 224),
            ("F M 3 M", 225),
            ("F M 3 C", 226),
            ("F D 3 M", 227),
            ("F D 3 C", 228),
            ("I M 3 M", 229),
            ("I A 3 D", 230),
        )
        for name, sgno in altnames_sgnos:
            self.assertIs(GetSpaceGroup(sgno), GetSpaceGroup(name))
        return

    def test_GetSpaceGroup(self):
        "check GetSpaceGroup function"
        from diffpy.structure.spacegroups import sg125

        self.assertRaises(ValueError, GetSpaceGroup, 0)
        self.assertRaises(ValueError, GetSpaceGroup, 300)
        self.assertRaises(ValueError, GetSpaceGroup, "300")
        self.assertIs(sg125, GetSpaceGroup(125))
        self.assertIs(sg125, GetSpaceGroup("125"))
        self.assertIs(sg125, GetSpaceGroup("P4/nbm"))
        self.assertIs(sg125, GetSpaceGroup("P 4/n 2/b 2/m"))
        # old alt_name
        self.assertIs(sg125, GetSpaceGroup("P 4/N B M"))
        # upper case pdb_name
        self.assertIs(sg125, GetSpaceGroup("P 4/N 2/B 2/M"))
        return

    def test_FindSpaceGroup(self):
        "check FindSpaceGroup function"
        sg123 = GetSpaceGroup(123)
        ops123 = list(sg123.iter_symops())
        self.assertRaises(ValueError, FindSpaceGroup, [])
        self.assertRaises(ValueError, FindSpaceGroup, 2 * ops123)
        self.assertIs(sg123, FindSpaceGroup(ops123))
        sg123r = FindSpaceGroup(ops123[::-1])
        self.assertIsNot(sg123, sg123r)
        self.assertIsNot(sg123.symop_list, sg123r.symop_list)
        self.assertEqual(ops123[::-1], sg123r.symop_list)
        self.assertEqual(_hashSymOpList(sg123.symop_list), _hashSymOpList(sg123r.symop_list))
        self.assertIs(sg123, FindSpaceGroup(ops123[::-1], shuffle=True))
        return

    def test__hashSymOpList(self):
        "verify _hashSymOpList is unique for each spacegroup"
        hset = set(_hashSymOpList(sg.symop_list) for sg in SpaceGroupList)
        self.assertEqual(len(SpaceGroupList), len(hset))
        return

    def test_spacegroup_representation(self):
        """Verify SpaceGroup.__repr__()."""
        self.assertEqual(
            repr(GetSpaceGroup(1)), "SpaceGroup #1 (P1, Triclinic). Symmetry matrices: 1, point sym. matr.: 1"
        )
        self.assertEqual(
            repr(GetSpaceGroup(3)), "SpaceGroup #3 (P2, Monoclinic). Symmetry matrices: 2, point sym. matr.: 2"
        )
        self.assertEqual(
            repr(GetSpaceGroup(16)),
            ("SpaceGroup #16 (P222, Orthorhombic). Symmetry matrices: 4, point sym. " "matr.: 4"),
        )
        self.assertEqual(
            repr(GetSpaceGroup(75)), "SpaceGroup #75 (P4, Tetragonal). Symmetry matrices: 4, point sym. matr.: 4"
        )
        self.assertEqual(
            repr(GetSpaceGroup(143)), "SpaceGroup #143 (P3, Trigonal). Symmetry matrices: 3, point sym. matr.: 3"
        )
        self.assertEqual(
            repr(GetSpaceGroup(168)), "SpaceGroup #168 (P6, Hexagonal). Symmetry matrices: 6, point sym. matr.: 6"
        )
        self.assertEqual(
            repr(GetSpaceGroup(229)),
            ("SpaceGroup #229 (Im-3m, Cubic). Symmetry matrices: 96, point sym. " "matr.: 48"),
        )
        return


# End of class TestRoutines

# ----------------------------------------------------------------------------

if __name__ == "__main__":
    unittest.main()