Adaptive force scaling for densityfitting
authorChristian Blau <cblau@gwdg.de>
Tue, 24 Sep 2019 14:32:28 +0000 (16:32 +0200)
committerChristian Blau <cblau@gwdg.de>
Fri, 18 Oct 2019 06:30:11 +0000 (08:30 +0200)
commitd907b19e331eeaed924cc224c7b4a67c82fa12f5
tree8ee4684da701ad074104dba14f9780943842c93b
parent39e5b3a9c01be9f8dd668f01855a22ef71b5cec9
Adaptive force scaling for densityfitting

Scales the force adaptively for density-guided-simulations

refs #2282

Change-Id: I96310f498cf2fae9f7385a9396f1253b760d135e
12 files changed:
src/gromacs/applied_forces/densityfitting.cpp
src/gromacs/applied_forces/densityfittingforceprovider.cpp
src/gromacs/applied_forces/densityfittingforceprovider.h
src/gromacs/applied_forces/densityfittingoptions.cpp
src/gromacs/applied_forces/densityfittingoptions.h
src/gromacs/applied_forces/densityfittingparameters.h
src/gromacs/applied_forces/tests/densityfittingoptions.cpp
src/gromacs/math/exponentialmovingaverage.cpp
src/gromacs/math/exponentialmovingaverage.h
src/gromacs/math/tests/exponentialmovingaverage.cpp
src/gromacs/mdrun/runner.cpp
src/gromacs/utility/mdmodulenotification.h