Ejemplos de StructureMatcher.get_all_anonymous_mappings en Python

Ejemplo n.º 1

    def test_electronegativity(self):
        sm = StructureMatcher(ltol=0.2, stol=0.3, angle_tol=5)

        s1 = Structure.from_file(os.path.join(test_dir, "Na2Fe2PAsO4S4.json"))
        s2 = Structure.from_file(os.path.join(test_dir, "Na2Fe2PNO4Se4.json"))
        self.assertEqual(sm.get_best_electronegativity_anonymous_mapping(s1, s2),
                    {Element('S'): Element('Se'),
                     Element('As'): Element('N'),
                     Element('Fe'): Element('Fe'),
                     Element('Na'): Element('Na'),
                     Element('P'): Element('P'),
                     Element('O'): Element('O'),})
        self.assertEqual(len(sm.get_all_anonymous_mappings(s1, s2)), 2)

        # test include_dist
        dists = {Element('N'): 0, Element('P'): 0.0010725064}
        for mapping, d in sm.get_all_anonymous_mappings(s1, s2, include_dist=True):
            self.assertAlmostEqual(dists[mapping[Element('As')]], d)

Ejemplo n.º 2

Archivo: test_structure_matcher.py Proyecto: Lightslayer/pymatgen

    def test_electronegativity(self):
        sm = StructureMatcher(ltol=0.2, stol=0.3, angle_tol=5)

        s1 = Structure.from_file(os.path.join(test_dir, "Na2Fe2PAsO4S4.json"))
        s2 = Structure.from_file(os.path.join(test_dir, "Na2Fe2PNO4Se4.json"))
        self.assertEqual(sm.get_best_electronegativity_anonymous_mapping(s1, s2),
                    {Element('S'): Element('Se'),
                     Element('As'): Element('N'),
                     Element('Fe'): Element('Fe'),
                     Element('Na'): Element('Na'),
                     Element('P'): Element('P'),
                     Element('O'): Element('O'),})
        self.assertEqual(len(sm.get_all_anonymous_mappings(s1, s2)), 2)

        # test include_dist
        dists = {Element('N'): 0, Element('P'): 0.0010725064}
        for mapping, d in sm.get_all_anonymous_mappings(s1, s2, include_dist=True):
            self.assertAlmostEqual(dists[mapping[Element('As')]], d)

Ejemplo n.º 3

Archivo: test_structure_matcher.py Proyecto: eantono/pymatgen

    def test_electronegativity(self):
        sm = StructureMatcher(ltol=0.2, stol=0.3, angle_tol=5)

        s1 = Structure.from_file(os.path.join(test_dir, "Na2Fe2PAsO4S4.json"))
        s2 = Structure.from_file(os.path.join(test_dir, "Na2Fe2PNO4Se4.json"))
        self.assertEqual(sm.get_best_electronegativity_anonymous_mapping(s1, s2),
                    {Element('S'): Element('Se'),
                     Element('As'): Element('N'),
                     Element('Fe'): Element('Fe'),
                     Element('Na'): Element('Na'),
                     Element('P'): Element('P'),
                     Element('O'): Element('O'),})
        self.assertEqual(len(sm.get_all_anonymous_mappings(s1, s2)), 2)

Ejemplo n.º 4

    def test_electronegativity(self):
        sm = StructureMatcher(ltol=0.2, stol=0.3, angle_tol=5)

        s1 = Structure.from_file(os.path.join(test_dir, "Na2Fe2PAsO4S4.json"))
        s2 = Structure.from_file(os.path.join(test_dir, "Na2Fe2PNO4Se4.json"))
        self.assertEqual(sm.get_best_electronegativity_anonymous_mapping(s1, s2),
                    {Element('S'): Element('Se'),
                     Element('As'): Element('N'),
                     Element('Fe'): Element('Fe'),
                     Element('Na'): Element('Na'),
                     Element('P'): Element('P'),
                     Element('O'): Element('O'),})
        self.assertEqual(len(sm.get_all_anonymous_mappings(s1, s2)), 2)

Ejemplo n.º 5

Archivo: test_structure_matcher.py Proyecto: dcossey014/pymatgen

    def test_electronegativity(self):
        sm = StructureMatcher(ltol=0.2, stol=0.3, angle_tol=5)

        s1 = Structure.from_file(os.path.join(test_dir, "Na2Fe2PAsO4S4.json"))
        s2 = Structure.from_file(os.path.join(test_dir, "Na2Fe2PNO4Se4.json"))
        self.assertEqual(
            sm.get_best_electronegativity_anonymous_mapping(s1, s2),
            {
                Element("S"): Element("Se"),
                Element("As"): Element("N"),
                Element("Fe"): Element("Fe"),
                Element("Na"): Element("Na"),
                Element("P"): Element("P"),
                Element("O"): Element("O"),
            },
        )
        self.assertEqual(len(sm.get_all_anonymous_mappings(s1, s2)), 2)