Source code for gmso.core.improper_type

"""Defined interactions for improper-style connections."""
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 ImproperType(ParametricPotential): __base_doc__ = """A description of the interaction between 4 bonded partners. This is a subclass of the gmso.core.Potential superclass. ImproperType represents a improper 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 improper type are stored as `member_types`. The connectivity of an improper is: m2 | m1 / \ 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 gmso.AtomType.name " "defining the members of this improper type", ) member_classes_: Optional[Tuple[str, str, str, str]] = Field( None, description="List-like of gmso.AtomType.atomclass " "defining the members of this improper type", ) def __init__( self, name="ImproperType", expression=None, parameters=None, independent_variables=None, potential_expression=None, member_types=None, member_classes=None, tags=None, ): super(ImproperType, self).__init__( name=name, expression=expression, parameters=parameters, independent_variables=independent_variables, potential_expression=potential_expression, member_types=member_types, member_classes=member_classes, tags=tags, ) @property def member_types(self): """Return member information for this ImproperType.""" return self.__dict__.get("member_types_") @property def member_classes(self): return self.__dict__.get("member_classes_") @staticmethod def _default_potential_expr(): return PotentialExpression( expression="0.5 * k * ((phi - phi_eq))**2", parameters={ "k": 1000 * u.Unit("kJ / (deg**2)"), "phi_eq": 180 * u.deg, }, independent_variables={"phi"}, )
[docs] class Config: """Pydantic configuration for attributes.""" fields = { "member_types_": "member_types", "member_classes_": "member_classes", } alias_to_fields = { "member_types": "member_types_", "member_classes": "member_classes_", }