Add ForceBuffers class
authorBerk Hess <hess@kth.se>
Thu, 27 Aug 2020 06:09:17 +0000 (06:09 +0000)
committerBerk Hess <hess@kth.se>
Thu, 27 Aug 2020 06:09:17 +0000 (06:09 +0000)
commit8601caf88e4fb4047c987830c14572ede4c994c6
tree906875cac2fdb039b4e2ce4dbc3bd60a018787b2
parent7d83d16072e7521bcf8fc43ceda7bf29803466e1
Add ForceBuffers class

This change replaces the type of the force buffer in mdrun from
PaddedHostVector<RVec> to a new class ForceBuffers. This new class
currently only holds one force buffer, but this is in preparation for
multiple time stepping where a second force buffer is needed.
27 files changed:
src/gromacs/domdec/mdsetup.cpp
src/gromacs/domdec/mdsetup.h
src/gromacs/domdec/partition.cpp
src/gromacs/domdec/partition.h
src/gromacs/mdlib/force.h
src/gromacs/mdlib/mdoutf.cpp
src/gromacs/mdlib/mdoutf.h
src/gromacs/mdlib/sim_util.cpp
src/gromacs/mdlib/trajectory_writing.cpp
src/gromacs/mdlib/trajectory_writing.h
src/gromacs/mdrun/md.cpp
src/gromacs/mdrun/mimic.cpp
src/gromacs/mdrun/minimize.cpp
src/gromacs/mdrun/rerun.cpp
src/gromacs/mdrun/shellfc.cpp
src/gromacs/mdrun/shellfc.h
src/gromacs/mdrun/tpi.cpp
src/gromacs/mdtypes/CMakeLists.txt
src/gromacs/mdtypes/forcebuffers.cpp [new file with mode: 0644]
src/gromacs/mdtypes/forcebuffers.h [new file with mode: 0644]
src/gromacs/mdtypes/tests/CMakeLists.txt [new file with mode: 0644]
src/gromacs/mdtypes/tests/forcebuffers.cpp [new file with mode: 0644]
src/gromacs/modularsimulator/domdechelper.cpp
src/gromacs/modularsimulator/forceelement.cpp
src/gromacs/modularsimulator/propagator.cpp
src/gromacs/modularsimulator/statepropagatordata.cpp
src/gromacs/modularsimulator/statepropagatordata.h