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valence.py
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valence.py
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"""Valence related calculations"""
from typing import Union, List
from collections.abc import Iterable
from numbers import Number
import metallurgy as mg
def valence_number(
alloy: Union[mg.Alloy, str, dict], orbital: str
) -> Union[Number, None, List[Union[Number, None]]]:
"""Returns the number of the valence electrons which are in a particular
orbital.
:group: calculations.valence
Parameters
----------
alloy : mg.Alloy, str, dict
The alloy for which to calculate the valence proportion.
orbital : str
The orbital to calculate the proportion of.
"""
if isinstance(alloy, Iterable) and not isinstance(alloy, (str, dict)):
return [valence_number(a, orbital) for a in alloy]
if not isinstance(alloy, mg.Alloy):
alloy = mg.Alloy(alloy)
proportion = valence_proportion(alloy, orbital)
return proportion * mg.linear_mixture(alloy, "valence_electrons")
def valence_proportion(
alloy: Union[mg.Alloy, str, dict], orbital: str
) -> Union[Number, None, List[Union[Number, None]]]:
"""Returns the proportion of the valence electrons which are in a particular
orbital.
:group: calculations.valence
Parameters
----------
alloy : mg.Alloy, str, dict
The alloy for which to calculate the valence proportion.
orbital : str
The orbital to calculate the proportion of.
"""
if isinstance(alloy, Iterable) and not isinstance(alloy, (str, dict)):
return [valence_proportion(a, orbital) for a in alloy]
if not isinstance(alloy, mg.Alloy):
alloy = mg.Alloy(alloy)
orbital_count = {}
for element in alloy.elements:
orbital_count[element] = 0
valence_electrons = mg.periodic_table.elements[element][
"valence_electrons"
]
orbitals = mg.periodic_table.elements[element]["orbitals"]
i = 0
electrons = 0
while electrons < valence_electrons:
electrons += orbitals[-1 - i]["electrons"]
if orbitals[-1 - i]["orbital"][-1] == orbital:
orbital_count[element] += orbitals[-1 - i]["electrons"]
i += 1
total_valence = mg.linear_mixture(alloy, "valence_electrons")
if total_valence > 0:
total = 0
for element in alloy.elements:
total += orbital_count[element] * alloy.composition[element]
return total / total_valence
return 0
def s_valence(
alloy: Union[mg.Alloy, str, dict]
) -> Union[Number, None, List[Union[Number, None]]]:
"""Returns the proportion of the valence electrons which are in the s
orbital.
:group: calculations.valence
Parameters
----------
alloy : mg.Alloy, str, dict
The alloy for which to calculate the s-valence proportion.
"""
return valence_proportion(alloy, "s")
def p_valence(
alloy: Union[mg.Alloy, str, dict]
) -> Union[Number, None, List[Union[Number, None]]]:
"""Returns the proportion of the valence electrons which are in the p
orbital.
:group: calculations.valence
Parameters
----------
alloy : mg.Alloy, str, dict
The alloy for which to calculate the p-valence proportion.
"""
return valence_proportion(alloy, "p")
def d_valence(
alloy: Union[mg.Alloy, str, dict]
) -> Union[Number, None, List[Union[Number, None]]]:
"""Returns the proportion of the valence electrons which are in the d
orbital.
:group: calculations.valence
Parameters
----------
alloy : mg.Alloy, str, dict
The alloy for which to calculate the d-valence proportion.
"""
return valence_proportion(alloy, "d")
def f_valence(
alloy: Union[mg.Alloy, str, dict]
) -> Union[Number, None, List[Union[Number, None]]]:
"""Returns the proportion of the valence electrons which are in the f
orbital.
:group: calculations.valence
Parameters
----------
alloy : mg.Alloy, str, dict
The alloy for which to calculate the f-valence proportion.
"""
return valence_proportion(alloy, "f")
def s_valence_number(
alloy: Union[mg.Alloy, str, dict]
) -> Union[Number, None, List[Union[Number, None]]]:
"""Returns the number of valence electrons which are in the s
orbital.
:group: calculations.valence
Parameters
----------
alloy : mg.Alloy, str, dict
The alloy for which to calculate the s-valence proportion.
"""
return valence_number(alloy, "s")
def p_valence_number(
alloy: Union[mg.Alloy, str, dict]
) -> Union[Number, None, List[Union[Number, None]]]:
"""Returns the number of the valence electrons which are in the p
orbital.
:group: calculations.valence
Parameters
----------
alloy : mg.Alloy, str, dict
The alloy for which to calculate the p-valence number.
"""
return valence_number(alloy, "p")
def d_valence_number(
alloy: Union[mg.Alloy, str, dict]
) -> Union[Number, None, List[Union[Number, None]]]:
"""Returns the number of the valence electrons which are in the d
orbital.
:group: calculations.valence
Parameters
----------
alloy : mg.Alloy, str, dict
The alloy for which to calculate the d-valence number.
"""
return valence_number(alloy, "d")
def f_valence_number(
alloy: Union[mg.Alloy, str, dict]
) -> Union[Number, None, List[Union[Number, None]]]:
"""Returns the number of the valence electrons which are in the f
orbital.
:group: calculations.valence
Parameters
----------
alloy : mg.Alloy, str, dict
The alloy for which to calculate the f-valence number.
"""
return valence_number(alloy, "f")