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(parent: 5915b83) | patch
Add option to normalize densities prior to density fitting
authorChristian Blau <cblau@gwdg.de>
Fri, 6 Sep 2019 11:55:24 +0000 (13:55 +0200)
committerChristian Blau <cblau@gwdg.de>
Mon, 9 Sep 2019 08:02:05 +0000 (10:02 +0200)
commit1b69a44042dfdf58dbf90407869b3f7c98613286
treeeacb4e7978c6fd14f47bd3f55c593e759661d591tree | snapshot
parent5915b8359132652990ff9a269e21f28a2e42b6e8commit | diff
Add option to normalize densities prior to density fitting

Adds an mdp option that makes sure that the sum of voxel values
for both input densities is unity.

refs #2282

Change-Id: I9d3c63d7548bca72a083cdafa6818ded4fcdd400
src/gromacs/applied_forces/densityfitting.cpp diff | blob | history
src/gromacs/applied_forces/densityfittingforceprovider.cpp diff | blob | history
src/gromacs/applied_forces/densityfittingoptions.cpp diff | blob | history
src/gromacs/applied_forces/densityfittingoptions.h diff | blob | history
src/gromacs/applied_forces/densityfittingparameters.h diff | blob | history
src/gromacs/applied_forces/tests/densityfittingoptions.cpp diff | blob | history
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