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(parent: 1bd2298) | patch
Add index group option to density fitting
authorChristian Blau <cblau@gwdg.de>
Wed, 14 Aug 2019 10:30:40 +0000 (12:30 +0200)
committerMark Abraham <mark.j.abraham@gmail.com>
Tue, 27 Aug 2019 13:29:06 +0000 (15:29 +0200)
commit8bec4630cd63c8db6b2899c9337f87f0a1ff943d
treef38454349033afa3a464b679b539af21c1298674tree | snapshot
parent1bd229837ec87f43bbfc7ef416e934e3d480bb03commit | diff
Add index group option to density fitting

Adds the option to select a specific group for density fitting, stores
the indices in the tpr file and restores them after reading.

Adapted the densityfittingoptions test to test fixture to better reflect
the increased required complexity for testing the storage of indices.

refs #2282

Change-Id: I3e33508bbcadf968b0ddf978a73e7f6cf5753b5b
src/gromacs/applied_forces/CMakeLists.txt diff | blob | history
src/gromacs/applied_forces/densityfitting.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.cpp [new file with mode: 0644] blob
src/gromacs/applied_forces/densityfittingparameters.h diff | blob | history
src/gromacs/applied_forces/tests/densityfittingoptions.cpp diff | blob | history
src/gromacs/gmxpreprocess/grompp.cpp diff | blob | history
src/gromacs/mdrun/mdmodules.cpp diff | blob | history
src/gromacs/mdrunutility/mdmodulenotification.h diff | blob | history
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