Allow non-uniform Gaussians
commit5bbf73eddcb4b9c123d7b1ef77b332a8e36adecb
authorChristian Blau <cblau@gwdg.de>
Fri, 31 May 2019 06:19:52 +0000 (31 08:19 +0200)
committerChristian Blau <cblau@gwdg.de>
Thu, 20 Jun 2019 08:01:58 +0000 (20 10:01 +0200)
tree4465e87b6c721bcbd0e0390fefaa4639353988f1
parent99c978fecdf9c607edc3c9e5c220d641ac89e56b
Allow non-uniform Gaussians

For three-dimensional Gaussian spreading, as well as density guided force
evaluation, allow spreading with different widths along x, y, and z-direction.

This required to account for the common, slightly non-uniform grid
spacing in input densities.

Added some simplifactions for the vector operations based on newly
implemented functions in for BasicVector in a previous patch.

refs #2282

Change-Id: I730897fe672d2444a04ea68fea83e2273b359b27
src/gromacs/math/densityfittingforce.cpp
src/gromacs/math/densityfittingforce.h
src/gromacs/math/gausstransform.cpp
src/gromacs/math/gausstransform.h
src/gromacs/math/tests/densityfittingforce.cpp
src/gromacs/math/tests/gausstransform.cpp