wrap.tor: Wrap Torsion Angle Data

In bio3d: Biological Structure Analysis

Wrap Torsion Angle Data

Description

Adjust angular data so that the absolute difference of any of the observations from its mean is not greater than 180 degrees.

Usage

wrap.tor(data, wrapav=TRUE, avestruc=NULL)

Arguments

data	a numeric vector or matrix of torsion angle data as obtained from torsion.xyz.
wrapav	logical, if TRUE average structure is also ‘wrapped’
avestruc	a numeric vector corresponding to the average structure

Details

This is a basic utility function for coping with the periodicity of torsion angle data, by ‘wraping’ angular data such that the absolute difference of any of the observations from its column-wise mean is not greater than 180 degrees.

Value

A numeric vector or matrix of wrapped torsion angle data.

Author(s)

Karim ElSawy

References

Grant, B.J. et al. (2006) Bioinformatics 22, 2695–2696.

See Also

torsion.xyz

bio3d documentation built on Oct. 30, 2024, 1:08 a.m.