schrodinger.trajectory.prody.crosscorrelation module¶
This module defines functions for calculating atomic properties from normal modes.
-
schrodinger.trajectory.prody.crosscorrelation.
calcCrossCorr
(modes, n_cpu=1)[source]¶ Return cross-correlations matrix. For a 3-d model, cross-correlations matrix is an NxN matrix, where N is the number of atoms. Each element of this matrix is the trace of the submatrix corresponding to a pair of atoms. Covariance matrix may be calculated using all modes or a subset of modes of an NMA instance. For large systems, calculation of cross-correlations matrix may be time consuming. Optionally, multiple processors may be employed to perform calculations by passing
n_cpu=2
or more.