parmed.topologyobjects.AngleType

class parmed.topologyobjects.AngleType(k, theteq, list=None)

An angle type with a set of angle parameters

Parameters

kfloat

Force constant in kcal/mol/radians^2

theteqfloat

Equilibrium angle in Degrees

listTrackedList

A list of `AngleType`s in which this is a member

Notes

Two AngleType`s are equal if their `k and theteq attributes are equal

Examples

>>> at1 = AngleType(10.0, 180.0)
>>> at2 = AngleType(10.0, 180.0)
>>> at1 is at2
False
>>> at1 == at2
True
>>> at1.idx # not part of any list or iterable
-1

As part of a list, they can be indexed

>>> angle_list = []
>>> angle_list.append(AngleType(10.0, 180.0, list=angle_list))
>>> angle_list.append(AngleType(10.0, 180.0, list=angle_list))
>>> angle_list[0].idx
0
>>> angle_list[1].idx
1

Attributes

idx

uk

utheteq

__init__(k, theteq, list=None)

Initialize self. See help(type(self)) for accurate signature.

Methods

__init__(k, theteq[, list])

Initialize self.

Attributes

idx
uk
utheteq