Description

Essential dynamics vector. TODO: split into working data and input data NOTE: called eigvec, because traditionally eigenvectors from PCA analysis were used as essential dynamics vectors, however, vectors used for ED need not have any special properties.

Public Attributes
int	neig = 0
	nr of eigenvectors

int *	ieig = nullptr
	index nrs of eigenvectors

real *	stpsz = nullptr
	stepsizes (per eigenvector)

rvec **	vec = nullptr
	eigenvector components

real *	xproj = nullptr
	instantaneous x projections

real *	fproj = nullptr
	instantaneous f projections

real	radius = 0.
	instantaneous radius

real *	refproj = nullptr
	starting or target projections

The documentation for this struct was generated from the following file:

src/gromacs/essentialdynamics/edsam.cpp

Description

Public Attributes