本文整理汇总了Python中pymatgen.core.composition.Composition.__iter__方法的典型用法代码示例。如果您正苦于以下问题：Python Composition.__iter__方法的具体用法？Python Composition.__iter__怎么用？Python Composition.__iter__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.core.composition.Composition的用法示例。
在下文中一共展示了Composition.__iter__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: Site
# 需要导入模块: from pymatgen.core.composition import Composition [as 别名]
# 或者: from pymatgen.core.composition.Composition import __iter__ [as 别名]
#.........这里部分代码省略.........
"""
Cartesian z coordinate
"""
return self._coords[2]
def __getitem__(self, el):
"""
Get the occupancy for element
"""
return self._species[el]
def __eq__(self, other):
"""
Site is equal to another site if the species and occupancies are the
same, and the coordinates are the same to some tolerance. numpy
function `allclose` is used to determine if coordinates are close.
"""
if other is None:
return False
return self._species == other._species and \
np.allclose(self._coords, other._coords,
atol=Site.position_atol) and \
self._properties == other._properties
def __ne__(self, other):
return not self.__eq__(other)
def __hash__(self):
"""
Minimally effective hash function that just distinguishes between Sites
with different elements.
"""
return sum([el.Z for el in self._species.keys()])
def __contains__(self, el):
return el in self._species
def __len__(self):
return len(self._species)
def __iter__(self):
return self._species.__iter__()
def __repr__(self):
return "Site: {} ({:.4f}, {:.4f}, {:.4f})".format(
self.species_string, *self._coords)
def __lt__(self, other):
"""
Sets a default sort order for atomic species by electronegativity. Very
useful for getting correct formulas. For example, FeO4PLi is
automatically sorted in LiFePO4.
"""
if self._species.average_electroneg < other._species.average_electroneg:
return True
if self._species.average_electroneg > other._species.average_electroneg:
return False
if self.species_string < other.species_string:
return True
if self.species_string > other.species_string:
return False
return False
def __str__(self):
return "{} {}".format(self._coords, self.species_string)
def as_dict(self):
"""
Json-serializable dict representation for Site.
"""
species_list = []
for spec, occu in self._species.items():
d = spec.as_dict()
del d["@module"]
del d["@class"]
d["occu"] = occu
species_list.append(d)
return {"name": self.species_string, "species": species_list,
"xyz": [float(c) for c in self._coords],
"properties": self._properties,
"@module": self.__class__.__module__,
"@class": self.__class__.__name__}
@classmethod
def from_dict(cls, d):
"""
Create Site from dict representation
"""
atoms_n_occu = {}
for sp_occu in d["species"]:
if "oxidation_state" in sp_occu and Element.is_valid_symbol(
sp_occu["element"]):
sp = Specie.from_dict(sp_occu)
elif "oxidation_state" in sp_occu:
sp = DummySpecie.from_dict(sp_occu)
else:
sp = Element(sp_occu["element"])
atoms_n_occu[sp] = sp_occu["occu"]
props = d.get("properties", None)
return cls(atoms_n_occu, d["xyz"], properties=props)