Source code for gmso.core.dihedral_type

from typing import Tuple, Optional
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): 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 ) @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_' }