本文整理汇总了Python中pymatgen.analysis.reaction_calculator.Reaction.as_dict方法的典型用法代码示例。如果您正苦于以下问题：Python Reaction.as_dict方法的具体用法？Python Reaction.as_dict怎么用？Python Reaction.as_dict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.reaction_calculator.Reaction的用法示例。
在下文中一共展示了Reaction.as_dict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_to_from_dict
# 需要导入模块: from pymatgen.analysis.reaction_calculator import Reaction [as 别名]
# 或者: from pymatgen.analysis.reaction_calculator.Reaction import as_dict [as 别名]
def test_to_from_dict(self):
reactants = [Composition("Fe"), Composition("O2")]
products = [Composition("Fe2O3")]
rxn = Reaction(reactants, products)
d = rxn.as_dict()
rxn = Reaction.from_dict(d)
self.assertEqual(rxn.normalized_repr, "4 Fe + 3 O2 -> 2 Fe2O3")示例2: test_init
# 需要导入模块: from pymatgen.analysis.reaction_calculator import Reaction [as 别名]
# 或者: from pymatgen.analysis.reaction_calculator.Reaction import as_dict [as 别名]
def test_init(self):
reactants = [Composition("Fe"),
Composition("O2")]
products = [Composition("Fe2O3")]
rxn = Reaction(reactants, products)
self.assertEqual(str(rxn), "2.000 Fe + 1.500 O2 -> 1.000 Fe2O3",
"Wrong reaction obtained!")
self.assertEqual(rxn.normalized_repr, "4 Fe + 3 O2 -> 2 Fe2O3",
"Wrong normalized reaction obtained!")
d = rxn.as_dict()
rxn = Reaction.from_dict(d)
self.assertEqual(rxn.normalized_repr, "4 Fe + 3 O2 -> 2 Fe2O3",
"Wrong normalized reaction obtained!")
reactants = [Composition("Fe"), Composition("O"), Composition("Mn"),
Composition("P")]
products = [Composition("FeP"), Composition("MnO")]
rxn = Reaction(reactants, products)
self.assertEqual(str(rxn),
"1.000 Fe + 0.500 O2 + 1.000 Mn + 1.000 P -> 1.000 FeP + 1.000 MnO",
"Wrong reaction obtained!")
self.assertEqual(rxn.normalized_repr,
"2 Fe + O2 + 2 Mn + 2 P -> 2 FeP + 2 MnO",
"Wrong normalized reaction obtained!")
reactants = [Composition("FePO4")]
products = [Composition("FePO4")]
rxn = Reaction(reactants, products)
self.assertEqual(str(rxn), "1.000 FePO4 -> 1.000 FePO4",
"Wrong reaction obtained!")
products = [Composition("Ti2 O4"), Composition("O1")]
reactants = [Composition("Ti1 O2")]
rxn = Reaction(reactants, products)
self.assertEqual(str(rxn), "2.000 TiO2 -> 2.000 TiO2",
"Wrong reaction obtained!")
reactants = [Composition("FePO4"), Composition("Li")]
products = [Composition("LiFePO4")]
rxn = Reaction(reactants, products)
self.assertEqual(str(rxn), "1.000 FePO4 + 1.000 Li -> 1.000 LiFePO4",
"Wrong reaction obtained!")
reactants = [Composition("MgO")]
products = [Composition("MgO")]
rxn = Reaction(reactants, products)
self.assertEqual(str(rxn), "1.000 MgO -> 1.000 MgO",
"Wrong reaction obtained!")
reactants = [Composition("Mg")]
products = [Composition("Mg")]
rxn = Reaction(reactants, products)
self.assertEqual(str(rxn), "1.000 Mg -> 1.000 Mg",
"Wrong reaction obtained!")
reactants = [Composition("FePO4"), Composition("LiPO3")]
products = [Composition("LiFeP2O7")]
rxn = Reaction(reactants, products)
self.assertEqual(str(rxn),
"1.000 FePO4 + 1.000 LiPO3 -> 1.000 LiFeP2O7",
"Wrong reaction obtained!")
reactants = [Composition("Na"), Composition("K2O")]
products = [Composition("Na2O"), Composition("K")]
rxn = Reaction(reactants, products)
self.assertEqual(str(rxn),
"1.000 Na + 0.500 K2O -> 0.500 Na2O + 1.000 K",
"Wrong reaction obtained!")
# Test for an old bug which has a problem when excess product is
# defined.
products = [Composition("FePO4"), Composition("O")]
reactants = [Composition("FePO4")]
rxn = Reaction(reactants, products)
self.assertEqual(str(rxn), "1.000 FePO4 -> 1.000 FePO4",
"Wrong reaction obtained!")
products = list(map(Composition, ['La8Ti8O12', 'O2', 'LiCrO2']))
reactants = [Composition('LiLa3Ti3CrO12')]
rxn = Reaction(reactants, products)
self.assertEqual(str(rxn),
"1.000 LiLa3Ti3CrO12 -> 1.500 La2Ti2O3 + 2.750 O2 + 1.000 LiCrO2",
"Wrong reaction obtained!")示例3: test_init
# 需要导入模块: from pymatgen.analysis.reaction_calculator import Reaction [as 别名]
# 或者: from pymatgen.analysis.reaction_calculator.Reaction import as_dict [as 别名]
def test_init(self):
reactants = [Composition("Fe"),
Composition("O2")]
products = [Composition("Fe2O3")]
rxn = Reaction(reactants, products)
self.assertEqual(str(rxn), "2 Fe + 1.5 O2 -> Fe2O3")
self.assertEqual(rxn.normalized_repr, "4 Fe + 3 O2 -> 2 Fe2O3")
d = rxn.as_dict()
rxn = Reaction.from_dict(d)
repr, factor = rxn.normalized_repr_and_factor()
self.assertEqual(repr, "4 Fe + 3 O2 -> 2 Fe2O3")
self.assertAlmostEqual(factor, 2)
reactants = [Composition("FePO4"), Composition('Mn')]
products = [Composition("FePO4"), Composition('Xe')]
rxn = Reaction(reactants, products)
self.assertEqual(str(rxn), "FePO4 -> FePO4")
products = [Composition("Ti2 O4"), Composition("O1")]
reactants = [Composition("Ti1 O2")]
rxn = Reaction(reactants, products)
self.assertEqual(str(rxn), "2 TiO2 -> 2 TiO2")
reactants = [Composition("FePO4"), Composition("Li")]
products = [Composition("LiFePO4")]
rxn = Reaction(reactants, products)
self.assertEqual(str(rxn), "FePO4 + Li -> LiFePO4")
reactants = [Composition("MgO")]
products = [Composition("MgO")]
rxn = Reaction(reactants, products)
self.assertEqual(str(rxn), "MgO -> MgO")
reactants = [Composition("Mg")]
products = [Composition("Mg")]
rxn = Reaction(reactants, products)
self.assertEqual(str(rxn), "Mg -> Mg")
reactants = [Composition("FePO4"), Composition("LiPO3")]
products = [Composition("LiFeP2O7")]
rxn = Reaction(reactants, products)
self.assertEqual(str(rxn),
"FePO4 + LiPO3 -> LiFeP2O7")
reactants = [Composition("Na"), Composition("K2O")]
products = [Composition("Na2O"), Composition("K")]
rxn = Reaction(reactants, products)
self.assertEqual(str(rxn),
"2 Na + K2O -> Na2O + 2 K")
# Test for an old bug which has a problem when excess product is
# defined.
products = [Composition("FePO4"), Composition("O")]
reactants = [Composition("FePO4")]
rxn = Reaction(reactants, products)
self.assertEqual(str(rxn), "FePO4 -> FePO4")
products = list(map(Composition, ['LiCrO2', 'La8Ti8O12', 'O2']))
reactants = [Composition('LiLa3Ti3CrO12')]
rxn = Reaction(reactants, products)
self.assertEqual(str(rxn),
"LiLa3Ti3CrO12 -> LiCrO2 + 1.5 La2Ti2O3 + 2.75 O2")