Use ObservablesReducer for LINCS RMSD computation
authorMark Abraham <mark.j.abraham@gmail.com>
Mon, 27 Sep 2021 09:21:47 +0000 (09:21 +0000)
committerJoe Jordan <ejjordan12@gmail.com>
Mon, 27 Sep 2021 09:21:47 +0000 (09:21 +0000)
commit908c7ff435e8acbb954b98ad5db5fc528556559e
tree3310f00634a7dba3c8c4c88595c51a1c7fcb87e5
parent610a5e82ff325d165decf59fade3554079c196b3
Use ObservablesReducer for LINCS RMSD computation
17 files changed:
src/gromacs/mdlib/constr.cpp
src/gromacs/mdlib/constr.h
src/gromacs/mdlib/lincs.cpp
src/gromacs/mdlib/lincs.h
src/gromacs/mdlib/md_support.cpp
src/gromacs/mdlib/md_support.h
src/gromacs/mdlib/stat.cpp
src/gromacs/mdlib/stat.h
src/gromacs/mdlib/tests/constrtestrunners.cpp
src/gromacs/mdlib/tests/energyoutput.cpp
src/gromacs/mdlib/update_vv.cpp
src/gromacs/mdrun/md.cpp
src/gromacs/mdrun/mimic.cpp
src/gromacs/mdrun/minimize.cpp
src/gromacs/mdrun/rerun.cpp
src/gromacs/mdrun/runner.cpp
src/gromacs/modularsimulator/computeglobalselement.cpp