Source code for

"""Module for 2-partner connections between sites."""
from typing import Optional, Tuple

from pydantic import Field

from import Connection
from gmso.core.atom import Atom
from gmso.core.bond_type import BondType

[docs]class Bond(Connection): __base_doc__ = """A 2-partner connection between sites. This is a subclass of the superclass. This class has strictly 2 members in its connection_members. The connection_type in this class corresponds to gmso.BondType. Notes ----- Inherits some methods from Connection: __eq__, __repr__, _validate methods. Additional _validate methods are presented. """ connection_members_: Tuple[Atom, Atom] = Field( ..., description="The 2 atoms involved in the bond." ) bond_type_: Optional[BondType] = Field( default=None, description="BondType of this bond." ) @property def bond_type(self): """Return parameters of the potential type.""" return self.__dict__.get("bond_type_") @property def connection_type(self): """Return parameters of the potential type.""" # ToDo: Deprecate this? return self.__dict__.get("bond_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 bond: i, j == j, i where i and j are the connection members. """ return frozenset( [self.connection_members, tuple(reversed(self.connection_members))] )
def _equivalent_members_hash(self): """Return a unique hash representing the connection. Returns ------- int A unique hash to represent the connection members Notes ----- For a bond: i, j == j, i where i and j are the connection members. Here, i and j are interchangeable. """ return hash( frozenset([self.connection_members[0], self.connection_members[1]]) ) def __setattr__(self, key, value): """Handle attribute assignment.""" if key == "connection_type": super(Bond, self).__setattr__("bond_type", value) else: super(Bond, self).__setattr__(key, value)
[docs] class Config: """Pydantic configuration for Bond.""" fields = { "bond_type_": "bond_type", "connection_members_": "connection_members", } alias_to_fields = { "bond_type": "bond_type_", "connection_members": "connection_members_", }