本文整理汇总了Python中pymatgen.Structure.add_oxidation_state_by_site方法的典型用法代码示例。如果您正苦于以下问题：Python Structure.add_oxidation_state_by_site方法的具体用法？Python Structure.add_oxidation_state_by_site怎么用？Python Structure.add_oxidation_state_by_site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.Structure的用法示例。
在下文中一共展示了Structure.add_oxidation_state_by_site方法的1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_write
# 需要导入模块: from pymatgen import Structure [as 别名]
# 或者: from pymatgen.Structure import add_oxidation_state_by_site [as 别名]
#.........这里部分代码省略.........
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.317460 0.817460 0.000000 1.0
Gd Gd1 1 0.182540 0.317460 0.000000 1.0
Gd Gd2 1 0.817460 0.682540 0.000000 1.0
Gd Gd3 1 0.682540 0.182540 0.000000 1.0
B B4 1 0.000000 0.000000 0.202900 1.0
B B5 1 0.500000 0.500000 0.797100 1.0
B B6 1 0.000000 0.000000 0.797100 1.0
B B7 1 0.500000 0.500000 0.202900 1.0
B B8 1 0.175900 0.038000 0.500000 1.0
B B9 1 0.962000 0.175900 0.500000 1.0
B B10 1 0.038000 0.824100 0.500000 1.0
B B11 1 0.675900 0.462000 0.500000 1.0
B B12 1 0.324100 0.538000 0.500000 1.0
B B13 1 0.824100 0.962000 0.500000 1.0
B B14 1 0.538000 0.675900 0.500000 1.0
B B15 1 0.462000 0.324100 0.500000 1.0
B B16 1 0.086700 0.586700 0.500000 1.0
B B17 1 0.413300 0.086700 0.500000 1.0
B B18 1 0.586700 0.913300 0.500000 1.0
B B19 1 0.913300 0.413300 0.500000 1.0
loop_
_atom_site_moment_label
_atom_site_moment_crystalaxis_x
_atom_site_moment_crystalaxis_y
_atom_site_moment_crystalaxis_z
Gd0 0.00000 0.00000 7.14178
Gd1 0.00000 0.00000 7.14178
Gd2 0.00000 0.00000 -7.14178
Gd3 0.00000 0.00000 -7.14178
"""
self.assertEqual(cw.__str__(), cw_ref_string_magnitudes)
# test we're getting correct magmoms in ncl case
s_ncl2 = self.mcif_ncl2.get_structures()[0]
list_magmoms = [list(m) for m in s_ncl2.site_properties['magmom']]
self.assertEqual(list_magmoms[0][0], 0.0)
self.assertAlmostEqual(list_magmoms[0][1], 5.9160793408726366)
self.assertAlmostEqual(list_magmoms[1][0], -5.1234749999999991)
self.assertAlmostEqual(list_magmoms[1][1], 2.9580396704363183)
# test creating an structure without oxidation state doesn't raise errors
s_manual = Structure(Lattice.cubic(4.2), ["Cs", "Cl"],[[0, 0, 0], [0.5, 0.5, 0.5]])
s_manual.add_spin_by_site([1, -1])
cw = CifWriter(s_manual, write_magmoms=True)
# check oxidation state
cw_manual_oxi_string = """# generated using pymatgen
data_CsCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20000000
_cell_length_b 4.20000000
_cell_length_c 4.20000000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCl
_chemical_formula_sum 'Cs1 Cl1'
_cell_volume 74.08800000
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs+ 1.0
Cl+ 1.0
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs+ Cs0 1 0.000000 0.000000 0.000000 1
Cl+ Cl1 1 0.500000 0.500000 0.500000 1
loop_
_atom_site_moment_label
_atom_site_moment_crystalaxis_x
_atom_site_moment_crystalaxis_y
_atom_site_moment_crystalaxis_z
"""
s_manual.add_oxidation_state_by_site([1,1])
cw = CifWriter(s_manual, write_magmoms=True)
self.assertEqual(cw.__str__(), cw_manual_oxi_string)