import numpy
import pint
import pint.compat
[docs]class ParameterGradientKey:
@property
def tag(self):
return self._tag
@property
def smirks(self):
return self._smirks
@property
def attribute(self):
return self._attribute
[docs] def __init__(self, tag=None, smirks=None, attribute=None):
self._tag = tag
self._smirks = smirks
self._attribute = attribute
def __getstate__(self):
return {"tag": self._tag, "smirks": self._smirks, "attribute": self._attribute}
def __setstate__(self, state):
self._tag = state["tag"]
self._smirks = state["smirks"]
self._attribute = state["attribute"]
def __str__(self):
return f"tag={self._tag} smirks={self._smirks} attribute={self._attribute}"
def __repr__(self):
return f"<ParameterGradientKey {str(self)}>"
def __hash__(self):
return hash((self._tag, self._smirks, self._attribute))
def __eq__(self, other):
return (
isinstance(other, ParameterGradientKey)
and self._tag == other._tag
and self._smirks == other._smirks
and self._attribute == other._attribute
)
def __ne__(self, other):
return not self.__eq__(other)
[docs]class ParameterGradient:
@property
def key(self):
return self._key
@property
def value(self):
return self._value
[docs] def __init__(self, key=None, value=None):
self._key = key
self._value = value
def __getstate__(self):
return {
"key": self._key,
"value": self._value,
}
def __setstate__(self, state):
self._key = state["key"]
self._value = state["value"]
def __str__(self):
return f"key=({self._key}) value={self._value}"
def __repr__(self):
return f"<ParameterGradient key={self._key} value={self._value}>"
def __add__(self, other):
"""
Parameters
----------
other: ParameterGradient
"""
if not isinstance(other, ParameterGradient):
raise ValueError("Only ParameterGradient objects can be added together.")
elif other.key != self.key:
raise ValueError(
"Only ParameterGradient objects with the same key can be added together."
)
return ParameterGradient(self.key, self.value + other.value)
def __sub__(self, other):
"""
Parameters
----------
other: ParameterGradient
"""
if not isinstance(other, ParameterGradient):
raise ValueError("Only ParameterGradient objects can be subtracted.")
elif other.key != self.key:
raise ValueError(
"Only ParameterGradient objects with the same key can be subtracted."
)
return ParameterGradient(self.key, self.value - other.value)
def __mul__(self, other):
"""
Parameters
----------
other: float, int, pint.Quantity
"""
if (
not isinstance(other, float)
and not isinstance(other, int)
and not isinstance(other, pint.Quantity)
):
raise ValueError(
"ParameterGradient objects can only be multiplied by int's, "
"float's or Quantity objects."
)
return ParameterGradient(self.key, self.value * other)
def __rmul__(self, other):
return self.__mul__(other)
def __truediv__(self, other):
"""
Parameters
----------
other: float, int, pint.Quantity
"""
if (
not isinstance(other, float)
and not isinstance(other, int)
and not isinstance(other, pint.Quantity)
):
raise ValueError(
"ParameterGradient objects can only be divided by int's, "
"float's or Quantity objects."
)
return ParameterGradient(self.key, self.value / other)
def __eq__(self, other):
return (
isinstance(other, ParameterGradient)
and self.key == other.key
and numpy.allclose(self.value, other.value)
)
pint.compat.upcast_types.append(ParameterGradient)