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(parent: 1363647) | patch
Use shiftForces in ForceOuputs
authorBerk Hess <hess@kth.se>
Fri, 2 Aug 2019 12:56:23 +0000 (14:56 +0200)
committerMark Abraham <mark.j.abraham@gmail.com>
Tue, 20 Aug 2019 12:52:11 +0000 (14:52 +0200)
commit1f2be3d076837ec992907662dd714f6c011c388c
tree82429975759ebdcc2718e3e287c9375f86ca4ff7tree | snapshot
parent13636471f97a9d173500870752f325a089f6d4ddcommit | diff
Use shiftForces in ForceOuputs

The shift force buffer in t_forcerec is changed to std::vector and all
access now happens through ForceWithShiftForces.
Also removed the depreacted rvec getters from ForceOuputs.

Change-Id: I1353e6497d651a8f24e819a8826af78656889953
20 files changed:
src/gromacs/domdec/domdec.cpp diff | blob | history
src/gromacs/domdec/domdec.h diff | blob | history
src/gromacs/gmxlib/nonbonded/nb_free_energy.cpp diff | blob | history
src/gromacs/gmxlib/nonbonded/nb_free_energy.h diff | blob | history
src/gromacs/listed_forces/listed_forces.cpp diff | blob | history
src/gromacs/listed_forces/listed_forces.h diff | blob | history
src/gromacs/mdlib/force.cpp diff | blob | history
src/gromacs/mdlib/forcerec.cpp diff | blob | history
src/gromacs/mdlib/qmmm.cpp diff | blob | history
src/gromacs/mdlib/qmmm.h diff | blob | history
src/gromacs/mdlib/sim_util.cpp diff | blob | history
src/gromacs/mdtypes/forceoutput.h diff | blob | history
src/gromacs/mdtypes/forcerec.h diff | blob | history
src/gromacs/nbnxm/atomdata.cpp diff | blob | history
src/gromacs/nbnxm/atomdata.h diff | blob | history
src/gromacs/nbnxm/gpu_common.h diff | blob | history
src/gromacs/nbnxm/kerneldispatch.cpp diff | blob | history
src/gromacs/nbnxm/nbnxm.cpp diff | blob | history
src/gromacs/nbnxm/nbnxm.h diff | blob | history
src/gromacs/nbnxm/nbnxm_gpu.h diff | blob | history
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