Source code for gmso.core.pairpotential_type

from typing import Optional, Tuple

import unyt as u

from gmso.core.parametric_potential import ParametricPotential
from gmso.utils.expression import PotentialExpression

try:
    from pydantic.v1 import Field
except ImportError:
    from pydantic import Field


[docs] class PairPotentialType(ParametricPotential): __base_doc__ = """A description of custom pairwise potential between 2 AtomTypes that does not follow combination rule. This is a subclass of the gmso.core.ParametricPotential superclass. PairPotentialType represents a type of pairwise potential between two Atomtypes that does not follow a specific combination rule, and includes the functional form describing its interactions. The functional form of the potential is stored as a `sympy` expression and the parameters, with units, are stored explicitly. The AtomTypes that are used to define the dihedral type are stored as `member_types`. Notes ----- Inherits many functions from gmso.ParametricPotential: __eq__, _validate functions """ member_types_: Optional[Tuple[str, str]] = Field( None, description="List-like of strs, referring to gmso.Atomtype.name or gmso.Atomtype.atomclass, " "defining the members of this pair potential type", ) def __init__( self, name="PairPotentialType", expression=None, parameters=None, independent_variables=None, potential_expression=None, member_types=None, tags=None, ): super(PairPotentialType, self).__init__( name=name, expression=expression, parameters=parameters, independent_variables=independent_variables, member_types=member_types, potential_expression=potential_expression, tags=tags, ) @property def member_types(self): return self.__dict__.get("member_types_") @staticmethod def _default_potential_expr(): return PotentialExpression( expression="4 * eps * ((sigma / r)**12 - (sigma / r)**6)", independent_variables={"r"}, parameters={"eps": 1 * u.Unit("kJ / mol"), "sigma": 1 * u.nm}, )
[docs] class Config: fields = {"member_types_": "member_types"} alias_to_fields = {"member_types": "member_types_"}