parmed.topologyobjects.BondType¶

class parmed.topologyobjects.BondType(k, req, list=None)[source]¶

A bond type with a set of bond parameters

Parameters

kfloat: Force constant in kcal/mol/Angstrom^2
reqfloat: Equilibrium bond distance in Angstroms
listTrackedList: A list of :class:`BondType`s in which this is a member

Notes

Two BondType`s are equal if their `k and req attributes are equal

Examples

>>> bt1 = BondType(10.0, 1.0)
>>> bt2 = BondType(10.0, 1.0)
>>> bt1 is bt2
False
>>> bt1 == bt2
True
>>> bt1.idx # Not in a list or container
-1

As part of a list, they can be indexed

>>> bond_list = []
>>> bond_list.append(BondType(10.0, 1.0, list=bond_list))
>>> bond_list.append(BondType(10.0, 1.0, list=bond_list))
>>> bond_list[0].idx
0
>>> bond_list[1].idx
1

Attributes

idx
uk
ureq

__init__(k, req, list=None)[source]¶: Initialize self. See help(type(self)) for accurate signature.

Methods

__init__(k, req[, list])

Initialize self.

Attributes

`idx`
`uk`
`ureq`