parmed.topologyobjects.ImproperType

class parmed.topologyobjects.ImproperType(psi_k, psi_eq, list=None)

An improper type with a set of improper torsion parameters

Parameters

psi_kfloat

Force constant in kcal/mol/radians^2

psi_eqfloat

Equilibrium torsion angle in Degrees

listTrackedList

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

Notes

Two ImproperType`s are equal if their `psi_k and psi_eq attributes are equal

Examples

>>> it1 = ImproperType(10.0, 180.0)
>>> it2 = ImproperType(10.0, 180.0)
>>> it1 is it2
False
>>> it1 == it2
True
>>> it1.idx # Not part of any list or iterable
-1

As part of a list, they can be indexed

>>> improper_list = []
>>> improper_list.append(ImproperType(10.0, 180.0, list=improper_list))
>>> improper_list.append(ImproperType(10.0, 180.0, list=improper_list))
>>> improper_list[0].idx
0
>>> improper_list[1].idx
1

Attributes

idx

upsi_eq

upsi_k

__init__(psi_k, psi_eq, list=None)

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

Methods

__init__(psi_k, psi_eq[, list])

Initialize self.

Attributes

idx
upsi_eq
upsi_k