test_loadstructure.py

#!/usr/bin/env python

"""Unit tests for the loadStructure factory."""

import unittest

import pytest

from diffpy.structure import PDFFitStructure, Structure, load_structure, loadStructure
from diffpy.structure.structureerrors import StructureFormatError


##############################################################################
class TestLoadStructure(unittest.TestCase):
    @pytest.fixture(autouse=True)
    def prepare_fixture(self, datafile):
        self.datafile = datafile

    def test_xcfg(self):
        """Check loading of atomeye xcfg format."""
        f = self.datafile("BubbleRaftShort.xcfg")
        stru = load_structure(f)
        self.assertTrue(type(stru) is Structure)
        self.assertRaises(StructureFormatError, load_structure, f, "xyz")
        return

    def test_discus(self):
        """Check loading of discus file format."""
        f = self.datafile("Ni-discus.stru")
        stru = load_structure(f)
        self.assertTrue(type(stru) is PDFFitStructure)
        return

    def test_cif(self):
        """Check loading of CIF file format."""
        f = self.datafile("PbTe.cif")
        stru = load_structure(f)
        self.assertTrue(isinstance(stru, Structure))
        self.assertFalse(isinstance(stru, PDFFitStructure))
        return

    def test_badfile(self):
        """Check loading of CIF file format."""
        f = self.datafile("Ni-bad.stru")
        self.assertRaises(StructureFormatError, loadStructure, f)
        return

    def test_load_bad_file(self):
        """Check loading of CIF file format."""
        f = self.datafile("Ni-bad.stru")
        self.assertRaises(StructureFormatError, load_structure, f)
        return

    def test_goodkwarg(self):
        """Check loading of CIF file and passing of parser keyword
        argument."""
        f = self.datafile("graphite.cif")
        stru = load_structure(f, eps=1e-10)
        self.assertEqual(8, len(stru))
        return

    def test_badkwarg(self):
        """Check loading of xyz file format with invalid keyword
        argument."""
        f = self.datafile("bucky.xyz")
        self.assertRaises(TypeError, load_structure, f, eps=1e-10)
        return


# End of class TestLoadStructure


# ----------------------------------------------------------------------------
@pytest.mark.parametrize(
    "filename, expected",
    [  # C1: Load the cif file in Path object, expected to load the Structure instance.
        ("PbTe.cif", (True, False)),
    ],
)
def test_load_structure_cif_in_path(datafile, filename, expected):
    from pathlib import Path

    f = datafile(filename)
    f_path = Path(f)
    stru = load_structure(f_path)
    actual = (
        isinstance(stru, Structure),
        isinstance(stru, PDFFitStructure),
    )

    assert actual == expected


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