Source code for gmso.core.dihedral

from typing import Callable, ClassVar, Optional, Tuple

from pydantic import Field

from import Connection
from gmso.core.atom import Atom
from gmso.core.dihedral_type import DihedralType

[docs]class Dihedral(Connection): __base_doc__ = """A 4-partner connection between sites. This is a subclass of the gmso.Connection superclass. This class has strictly 4 members in its connection_members. The connection_type in this class corresponds to gmso.DihedralType. The connectivity of a dihedral is: m1–m2–m3–m4 where m1, m2, m3, and m4 are connection members 1-4, respectively. Notes ----- Inherits some methods from Connection: __eq__, __repr__, _validate methods Additional _validate methods are presented """ __members_creator__: ClassVar[Callable] = Atom.parse_obj connection_members_: Tuple[Atom, Atom, Atom, Atom] = Field( ..., description="The 4 atoms involved in the dihedral." ) dihedral_type_: Optional[DihedralType] = Field( default=None, description="DihedralType of this dihedral." ) @property def dihedral_type(self): return self.__dict__.get("dihedral_type_") @property def connection_type(self): # ToDo: Deprecate this? return self.__dict__.get("dihedral_type_")
[docs] def equivalent_members(self): """Get a set of the equivalent connection member tuples Returns _______ frozenset A unique set of tuples of equivalent connection members Notes _____ For a dihedral: i, j, k, l == l, k, j, i where i, j, k, and l are the connection members. """ return frozenset( [self.connection_members, tuple(reversed(self.connection_members))] )
def _equivalent_members_hash(self): """Returns a unique hash representing the connection Returns _______ int A unique hash to represent the connection members Notes _____ For a dihedral: i, j, k, l == l, k, j, i where i, j, k, and l are the connection members. Here i and j are interchangeable, j and k are interchangeable, and k and l are interchangeble, as long as each are adjacent to one another. """ return hash( frozenset( [ frozenset( [self.connection_members[0], self.connection_members[1]] ), frozenset( [self.connection_members[1], self.connection_members[2]] ), frozenset( [self.connection_members[2], self.connection_members[3]] ), ] ) ) def __setattr__(self, key, value): if key == "connection_type": super(Dihedral, self).__setattr__("dihedral_type", value) else: super(Dihedral, self).__setattr__(key, value)
[docs] class Config: fields = { "dihedral_type_": "dihedral_type", "connection_members_": "connection_members", } alias_to_fields = { "dihedral_type": "dihedral_type_", "connection_members": "connection_members_", }