from typing import Tuple, Optional
from pydantic import Field
from gmso.abc.abstract_connection 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_'
}