本文整理汇总了Python中pymatgen.analysis.structure_matcher.StructureMatcher.get_all_anonymous_mappings方法的典型用法代码示例。如果您正苦于以下问题：Python StructureMatcher.get_all_anonymous_mappings方法的具体用法？Python StructureMatcher.get_all_anonymous_mappings怎么用？Python StructureMatcher.get_all_anonymous_mappings使用的例子？那么恭喜您, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在类pymatgen.analysis.structure_matcher.StructureMatcher的用法示例。
在下文中一共展示了StructureMatcher.get_all_anonymous_mappings方法的3个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的Python代码示例。
示例1: test_electronegativity
# 需要导入模块: from pymatgen.analysis.structure_matcher import StructureMatcher [as 别名]
# 或者: from pymatgen.analysis.structure_matcher.StructureMatcher import get_all_anonymous_mappings [as 别名]
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)示例2: test_electronegativity
# 需要导入模块: from pymatgen.analysis.structure_matcher import StructureMatcher [as 别名]
# 或者: from pymatgen.analysis.structure_matcher.StructureMatcher import get_all_anonymous_mappings [as 别名]
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)示例3: test_electronegativity
# 需要导入模块: from pymatgen.analysis.structure_matcher import StructureMatcher [as 别名]
# 或者: from pymatgen.analysis.structure_matcher.StructureMatcher import get_all_anonymous_mappings [as 别名]
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)