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bio3d (version 2.3-3)

wrap.tor: 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

Value

A numeric vector or matrix of wrapped torsion angle data.

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.

References

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

See Also

torsion.xyz