parmed.topologyobjects.MultipoleFrame

class parmed.topologyobjects.MultipoleFrame(atom, frame_pt_num, vectail, vechead, nvec)

This defines the frame of reference for computing multipole interactions in the AMOEBA force field.

Parameters

atomAtom

The atom for which the frame of reference is defined

frame_pt_numint

The frame point number

vectailint

The vector tail index

vecheadint

The vector head index

nvecint

The number of vectors

Examples

>>> atom = Atom()
>>> mf = MultipoleFrame(atom, 0, 1, 2, 3)
>>> atom in mf
True
>>> mf.frame_pt_num
0
>>> mf.vectail
1
>>> mf.vechead
2
>>> mf.nvec
3

__init__(atom, frame_pt_num, vectail, vechead, nvec)

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

Methods

__init__(atom, frame_pt_num, vectail, …)

Initialize self.