本文整理汇总了Python中pymatgen.core.composition.Composition.get_reduced_composition_and_factor方法的典型用法代码示例。如果您正苦于以下问题：Python Composition.get_reduced_composition_and_factor方法的具体用法？Python Composition.get_reduced_composition_and_factor怎么用？Python Composition.get_reduced_composition_and_factor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.get_reduced_composition_and_factor方法的2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: __init__
# 需要导入模块: from pymatgen.core.composition import Composition [as 别名]
# 或者: from pymatgen.core.composition.Composition import get_reduced_composition_and_factor [as 别名]
def __init__(self, entry1, entry2, working_ion_entry):
#initialize some internal variables
working_element = working_ion_entry.composition.elements[0]
entry_charge = entry1
entry_discharge = entry2
if entry_charge.composition.get_atomic_fraction(working_element) \
> entry2.composition.get_atomic_fraction(working_element):
(entry_charge, entry_discharge) = (entry_discharge, entry_charge)
comp_charge = entry_charge.composition
comp_discharge = entry_discharge.composition
ion_sym = working_element.symbol
frame_charge_comp = Composition({el: comp_charge[el]
for el in comp_charge
if el.symbol != ion_sym})
frame_discharge_comp = Composition({el: comp_discharge[el]
for el in comp_discharge
if el.symbol != ion_sym})
#Data validation
#check that the ion is just a single element
if not working_ion_entry.composition.is_element:
raise ValueError("VoltagePair: The working ion specified must be "
"an element")
#check that at least one of the entries contains the working element
if not comp_charge.get_atomic_fraction(working_element) > 0 and \
not comp_discharge.get_atomic_fraction(working_element) > 0:
raise ValueError("VoltagePair: The working ion must be present in "
"one of the entries")
#check that the entries do not contain the same amount of the workin
#element
if comp_charge.get_atomic_fraction(working_element) == \
comp_discharge.get_atomic_fraction(working_element):
raise ValueError("VoltagePair: The working ion atomic percentage "
"cannot be the same in both the entries")
#check that the frameworks of the entries are equivalent
if not frame_charge_comp.reduced_formula == \
frame_discharge_comp.reduced_formula:
raise ValueError("VoltagePair: the specified entries must have the"
" same compositional framework")
#Initialize normalization factors, charged and discharged entries
valence_list = Element(ion_sym).oxidation_states
working_ion_valence = max(valence_list)
(self.framework,
norm_charge) = frame_charge_comp.get_reduced_composition_and_factor()
norm_discharge = \
frame_discharge_comp.get_reduced_composition_and_factor()[1]
self._working_ion_entry = working_ion_entry
#Initialize normalized properties
self._vol_charge = entry_charge.structure.volume / norm_charge
self._vol_discharge = entry_discharge.structure.volume / norm_discharge
comp_charge = entry_charge.composition
comp_discharge = entry_discharge.composition
self._mass_charge = comp_charge.weight / norm_charge
self._mass_discharge = comp_discharge.weight / norm_discharge
self._num_ions_transferred = \
(comp_discharge[working_element] / norm_discharge) \
- (comp_charge[working_element] / norm_charge)
self._voltage = \
(((entry_charge.energy / norm_charge) -
(entry_discharge.energy / norm_discharge)) / \
self._num_ions_transferred + working_ion_entry.energy_per_atom) / working_ion_valence
self._mAh = self._num_ions_transferred * Charge(1, "e").to("C") * \
Time(1, "s").to("h") * AVOGADROS_CONST * 1000 * working_ion_valence
#Step 4: add (optional) hull and muO2 data
self.decomp_e_charge = \
entry_charge.data.get("decomposition_energy", None)
self.decomp_e_discharge = \
entry_discharge.data.get("decomposition_energy", None)
self.muO2_charge = entry_charge.data.get("muO2", None)
self.muO2_discharge = entry_discharge.data.get("muO2", None)
self.entry_charge = entry_charge
self.entry_discharge = entry_discharge
self.normalization_charge = norm_charge
self.normalization_discharge = norm_discharge
self._frac_charge = comp_charge.get_atomic_fraction(working_element)
self._frac_discharge = \
comp_discharge.get_atomic_fraction(working_element)示例2: __init__
# 需要导入模块: from pymatgen.core.composition import Composition [as 别名]
# 或者: from pymatgen.core.composition.Composition import get_reduced_composition_and_factor [as 别名]
def __init__(self, entry1, entry2, working_ion_entry):
"""
Args:
entry1:
Entry corresponding to one of the entries in the voltage step.
entry2:
Entry corresponding to the other entry in the voltage step.
working_ion_entry:
A single ComputedEntry or PDEntry representing the element that
carries charge across the battery, e.g. Li.
"""
#initialize some internal variables
working_element = working_ion_entry.composition.elements[0]
entry_charge = entry1
entry_discharge = entry2
if entry_charge.composition.get_atomic_fraction(working_element) \
> entry2.composition.get_atomic_fraction(working_element):
(entry_charge, entry_discharge) = (entry_discharge, entry_charge)
comp_charge = entry_charge.composition
comp_discharge = entry_discharge.composition
ion_sym = working_element.symbol
frame_charge_comp = Composition({el: comp_charge[el]
for el in comp_charge
if el.symbol != ion_sym})
frame_discharge_comp = Composition({el: comp_discharge[el]
for el in comp_discharge
if el.symbol != ion_sym})
#Data validation
#check that the ion is just a single element
if not working_ion_entry.composition.is_element:
raise ValueError("VoltagePair: The working ion specified must be "
"an element")
#check that at least one of the entries contains the working element
if not comp_charge.get_atomic_fraction(working_element) > 0 and \
not comp_discharge.get_atomic_fraction(working_element) > 0:
raise ValueError("VoltagePair: The working ion must be present in "
"one of the entries")
#check that the entries do not contain the same amount of the workin
#element
if comp_charge.get_atomic_fraction(working_element) == \
comp_discharge.get_atomic_fraction(working_element):
raise ValueError("VoltagePair: The working ion atomic percentage "
"cannot be the same in both the entries")
#check that the frameworks of the entries are equivalent
if not frame_charge_comp.reduced_formula == \
frame_discharge_comp.reduced_formula:
raise ValueError("VoltagePair: the specified entries must have the"
" same compositional framework")
#Initialize normalization factors, charged and discharged entries
(self.framework,
norm_charge) = frame_charge_comp.get_reduced_composition_and_factor()
norm_discharge = \
frame_discharge_comp.get_reduced_composition_and_factor()[1]
self._working_ion_entry = working_ion_entry
#Initialize normalized properties
self._vol_charge = entry_charge.structure.volume / norm_charge
self._vol_discharge = entry_discharge.structure.volume / norm_discharge
comp_charge = entry_charge.composition
comp_discharge = entry_discharge.composition
self._mass_charge = comp_charge.weight / norm_charge
self._mass_discharge = comp_discharge.weight / norm_discharge
self._num_ions_transferred = \
(comp_discharge[working_element] / norm_discharge) \
- (comp_charge[working_element] / norm_charge)
self._voltage = \
((entry_charge.energy / norm_charge) -
(entry_discharge.energy / norm_discharge)) / \
self._num_ions_transferred + working_ion_entry.energy_per_atom
self._mAh = self._num_ions_transferred * ELECTRON_TO_AMPERE_HOURS * 1e3
#Step 4: add (optional) hull and muO2 data
self.decomp_e_charge = \
entry_charge.data.get("decomposition_energy", None)
self.decomp_e_discharge = \
entry_discharge.data.get("decomposition_energy", None)
self.muO2_charge = entry_charge.data.get("muO2", None)
self.muO2_discharge = entry_discharge.data.get("muO2", None)
self.entry_charge = entry_charge
self.entry_discharge = entry_discharge
self.normalization_charge = norm_charge
self.normalization_discharge = norm_discharge
#.........这里部分代码省略.........