parmed.topologyobjects.StretchBendType¶

class parmed.topologyobjects.StretchBendType(k1, k2, req1, req2, theteq, list=None)[source]¶

A stretch-bend type with two distances and an angle in AMOEBA

Parameters

k1float: First force constant in kcal/mol/(radians*angstroms)
k2float: Second force constant in kcal/mol/(radians*angstroms)
req1float: Equilibrium bond distance for bond between the first and second atoms in Angstroms
req2float: Equilibrium bond distance for bond between the second and third atoms in Angstroms
theteqfloat: Equilibrium angle in degrees
listTrackedList: A list of `StretchBendType`s in which this is a member

Notes

Two StretchBendType`s are equal if their `req1, req2, theteq, and k attributes are equal

Examples

>>> sbt1 = StretchBendType(10.0, 10.0, 1.0, 1.0, 180.0)
>>> sbt2 = StretchBendType(10.0, 10.0, 1.0, 1.0, 180.0)
>>> sbt1 is sbt2
False
>>> sbt1 == sbt2
True
>>> sbt1.idx # Not part of any list or iterable
-1

As part of a list, they can be indexed

>>> strbnd_list = []
>>> strbnd_list.append(StretchBendType(10.0, 10.0, 1.0, 1.0, 180.0, strbnd_list))
>>> strbnd_list.append(StretchBendType(10.0, 10.0, 1.0, 1.0, 180.0, strbnd_list))
>>> strbnd_list[0].idx
0
>>> strbnd_list[1].idx
1

Attributes

idx
uk1
uk2
ureq1
ureq2
utheteq

__init__(k1, k2, req1, req2, theteq, list=None)[source]¶: Initialize self. See help(type(self)) for accurate signature.

Methods

__init__(k1, k2, req1, req2, theteq[, list])

Initialize self.

Attributes

`idx`
`uk1`
`uk2`
`ureq1`
`ureq2`
`utheteq`