parmed.topologyobjects.TorsionTorsionType

class parmed.topologyobjects.TorsionTorsionType(dims, ang1, ang2, f, dfda1=None, dfda2=None, d2fda1da2=None, list=None)[source]

The type containing the parameter maps for the Amoeba torsion-torsion potentials. It contains the original potential as well as interpolated first and second derivatives for the AMOEBA force field.

Parameters
dimstuple of 2 ints

The table dimensions

ang1list of floats

The list of angles in the first dimension

ang2list of floats

The list of angles in the second dimension

flist of floats

The interpolation table for the energy

dfda1list of floats

The interpolation table of the gradient w.r.t. angle 1

dfda2list of floats

The interpolation table of the gradient w.r.t. angle 2

d2fda1da2list of floats

The interpolation table of the 2nd derivative w.r.t. both angles

listTrackedList

The list containing this coupled torsion-torsion map

Attributes
dimstuple of 2 ints

The table dimensions

ang1list of floats

The list of angles in the first dimension

ang2list of floats

The list of angles in the second dimension

f_TorTorTable

The interpolation table for the energy as a _TorTorTable

dfda1_TorTorTable

The interpolation table for the first gradient as a _TorTorTable

dfda2_TorTorTable

The interpolation table for the second gradient as a _TorTorTable

d2fda1da2_TorTorTable

The interpolation table for the second derivative as a _TorTorTable

listTrackedList

The list that may, or may not, contain this TorsionTorsionType

idxint

The index of this item in the list or iterable defined by list

__init__(dims, ang1, ang2, f, dfda1=None, dfda2=None, d2fda1da2=None, list=None)[source]

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

Methods

__init__(dims, ang1, ang2, f[, dfda1, …])

Initialize self.

Attributes

idx