Source code for gmso.core.improper

from typing import Tuple, Optional

from pydantic import Field

from import Connection
from gmso.core.atom import Atom
from gmso.core.improper_type import ImproperType

[docs]class Improper(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.ImproperType The connectivity of an improper is: m2 | m1 / \ 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 """ connection_members_: Tuple[Atom, Atom, Atom, Atom] = Field( ..., description='The 4 atoms of this improper. Central site first, ' 'then the three atoms connected to the central site.' ) improper_type_: Optional[ImproperType] = Field( default=None, description='ImproperType of this improper.' ) @property def improper_type(self): return self.__dict__.get('improper_type_') @property def connection_type(self): # ToDo: Deprecate this? return self.__dict__.get('improper_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 an improper: i, j, k, l == i, k, j, l where i, j, k, and l are the connection members. """ equiv_members = [self.connection_members[0], self.connection_members[2], self.connection_members[1], self.connection_members[3]] return frozenset([ self.connection_members, tuple(equiv_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 an improper: i, j, k, l == i, k, j, l where i, j, k, and l are the connection members. Here j and k are interchangeable and i and l are fixed. """ return hash(tuple([ self.connection_members[0], self.connection_members[3], frozenset([self.connection_members[1], self.connection_members[2]]) ])) def __setattr__(self, key, value): if key == 'connection_type': super(Improper, self).__setattr__('improper_type', value) else: super(Improper, self).__setattr__(key, value) class Config: fields = { 'improper_type_': 'improper_type', 'connection_members_': 'connection_members' } alias_to_fields = { 'improper_type': 'improper_type_', 'connection_members': 'connection_members_' }