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(parent: f6babac) | patch
Remove foreign energy groups from gmx_enerdata_t
authorejjordan <ejjordan@kth.se>
Mon, 24 May 2021 15:38:49 +0000 (17:38 +0200)
committerJoe Jordan <ejjordan12@gmail.com>
Wed, 26 May 2021 11:25:46 +0000 (11:25 +0000)
commitef7d1a60651ffb7358743a8e7da0b84c20d88e0c
treeb5adffe15278438458208f611d3a5224bb9c2ec3tree | snapshot
parentf6babacfe5692ee225a4161b4aaac19c00d1feafcommit | diff
Remove foreign energy groups from gmx_enerdata_t

These members are only used for local storage and can be eliminated.

Added function to zero the energy group pair terms.

This will aid in further refactoring of the nonboded FEP kernels.
src/gromacs/listed_forces/listed_forces.cpp diff | blob | history
src/gromacs/listed_forces/listed_forces.h diff | blob | history
src/gromacs/mdlib/enerdata_utils.cpp diff | blob | history
src/gromacs/mdlib/enerdata_utils.h diff | blob | history
src/gromacs/mdlib/energyoutput.cpp diff | blob | history
src/gromacs/mdtypes/enerdata.h diff | blob | history
src/gromacs/nbnxm/kerneldispatch.cpp diff | blob | history
src/gromacs/nbnxm/nbnxm.h diff | blob | history
src/gromacs/nbnxm/nbnxm_setup.cpp diff | blob | history
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