from typing import Tuple, Optional
from pydantic import Field
from gmso.core.atom import Atom
from gmso.abc.abstract_connection import Connection
from gmso.core.angle_type import AngleType
[docs]class Angle(Connection):
__base_doc__ = """A 3-partner connection between Atoms.
This is a subclass of the gmso.Connection superclass.
This class has strictly 3 members in its connection members.
The connection_type in this class corresponds to gmso.AngleType.
Notes
-----
Inherits some methods from Connection:
__eq__, __repr__, _validate methods
Additional _validate methods are presented
"""
connection_members_: Tuple[Atom, Atom, Atom] = Field(
...,
description='The 3 atoms involved in the angle.'
)
angle_type_: Optional[AngleType] = Field(
default=None,
description='AngleType of this angle.'
)
@property
def angle_type(self):
return self.__dict__.get('angle_type_')
@property
def connection_type(self):
return self.__dict__.get('angle_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 angle:
i, j, k == k, j, i
where i, j and k 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 an angle:
i, j, k == k, j, i
where i, j, and k are the connection members.
Here, j is fixed and i and k are replaceable.
"""
return hash(tuple([
self.connection_members[1],
frozenset([self.connection_members[0],
self.connection_members[2]])
]))
def __setattr__(self, key, value):
if key == 'connection_type':
super(Angle, self).__setattr__('angle_type', value)
else:
super(Angle, self).__setattr__(key, value)
class Config:
fields = {
'connection_members_': 'connection_members',
'angle_type_': 'angle_type'
}
alias_to_fields = {
'connection_members': 'connection_members_',
'angle_type': 'angle_type_'
}