Source code for gmso.core.dihedral_type

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 DIHEDRAL_TYPE_DICT

[docs]class DihedralType(ParametricPotential): __base_doc__ = """A descripton of the interaction between 4 bonded partners. This is a subclass of the gmso.core.Potential superclass. DihedralType represents a dihedral 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 dihedral type are stored as `member_types`. The connectivity of a dihedral is: m1–m2–m3–m4 where m1, m2, m3, and m4 are connection members 1-4, respectively. Notes ---- Inherits many functions from gmso.ParametricPotential: __eq__, _validate functions """ member_types_: Optional[Tuple[str, str, str, str]] = Field( None, description="List-like of of or gmso.AtomType.atomclass " "defining the members of this dihedral type", ) def __init__( self, name="DihedralType", expression="k * (1 + cos(n * phi - phi_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)"), "phi_eq": 180 * u.deg, "n": 1 * u.dimensionless, } if independent_variables is None: independent_variables = {"phi"} super(DihedralType, self).__init__( name=name, expression=expression, parameters=parameters, independent_variables=independent_variables, topology=topology, member_types=member_types, set_ref=DIHEDRAL_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_"}