from typing import Optional, Tuple
import unyt as u
from pydantic import Field
from gmso.core.parametric_potential import ParametricPotential
from gmso.utils._constants import ANGLE_TYPE_DICT
[docs]class AngleType(ParametricPotential):
__base_doc__ = """A descripton of the interaction between 3 bonded partners.
This is a subclass of the gmso.core.Potential superclass.
AngleType represents an angle type 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 angle type are
stored as `member_types`.
Notes
----
Inherits many functions from gmso.ParametricPotential:
__eq__, _validate functions
"""
member_types_: Optional[Tuple[str, str, str]] = Field(
None,
description="List-like of gmso.AtomType.name or gmso.AtomType.atomclass "
"defining the members of this angle type",
)
def __init__(
self,
name="AngleType",
expression="0.5 * k * (theta-theta_eq)**2",
parameters=None,
independent_variables=None,
member_types=None,
topology=None,
tags=None,
):
if parameters is None:
parameters = {
"k": 1000 * u.Unit("kJ / (deg**2)"),
"theta_eq": 180 * u.deg,
}
if independent_variables is None:
independent_variables = {"theta"}
super(AngleType, self).__init__(
name=name,
expression=expression,
parameters=parameters,
independent_variables=independent_variables,
topology=topology,
member_types=member_types,
set_ref=ANGLE_TYPE_DICT,
tags=tags,
)
@property
def member_types(self):
return self.__dict__.get("member_types_")
class Config:
fields = {"member_types_": "member_types"}
alias_to_fields = {"member_types": "member_types_"}