Add class ListedForces
authorBerk Hess <hess@kth.se>
Wed, 24 Jun 2020 17:35:16 +0000 (17:35 +0000)
committerPaul Bauer <paul.bauer.q@gmail.com>
Wed, 24 Jun 2020 17:35:16 +0000 (17:35 +0000)
commitc444d582d185b361cf3c10700a7b642579a5ebd2
tree75c1f8730d465db55dd97441e68bdfafe6924a12
parent5c4a4519fb8694d1651b1dbb9b9ffe58420498b5
Add class ListedForces

Gather all data that is only used for the listed force calculation
in a new class called ListedForces. This is a first step in
refactoring, more parameters to the listed forces calculation can
be moved into class.
Also converted bonded_threading_t, t_fcdata and bondedtable_t to C++.
Made listed_threading.h internal to the listed_forces module.

This change is only refactoring.
42 files changed:
src/gromacs/domdec/domdec.cpp
src/gromacs/domdec/mdsetup.cpp
src/gromacs/gmxana/gmx_disre.cpp
src/gromacs/gmxana/gmx_nmr.cpp
src/gromacs/listed_forces/bonded.cpp
src/gromacs/listed_forces/disre.cpp
src/gromacs/listed_forces/disre.h
src/gromacs/listed_forces/listed_forces.cpp
src/gromacs/listed_forces/listed_forces.h
src/gromacs/listed_forces/listed_internal.h
src/gromacs/listed_forces/manage_threading.cpp
src/gromacs/listed_forces/manage_threading.h
src/gromacs/listed_forces/orires.cpp
src/gromacs/listed_forces/orires.h
src/gromacs/mdlib/energyoutput.cpp
src/gromacs/mdlib/force.cpp
src/gromacs/mdlib/force.h
src/gromacs/mdlib/forcerec.cpp
src/gromacs/mdlib/forcerec.h
src/gromacs/mdlib/sim_util.cpp
src/gromacs/mdlib/tests/energyoutput.cpp
src/gromacs/mdlib/tests/leapfrogtestrunners.cpp
src/gromacs/mdlib/update.cpp
src/gromacs/mdlib/update.h
src/gromacs/mdrun/isimulator.h
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/mdrun/shellfc.cpp
src/gromacs/mdrun/shellfc.h
src/gromacs/mdrun/simulatorbuilder.h
src/gromacs/mdrun/tpi.cpp
src/gromacs/mdtypes/fcdata.h
src/gromacs/mdtypes/forcerec.h
src/gromacs/modularsimulator/forceelement.cpp
src/gromacs/modularsimulator/forceelement.h
src/gromacs/modularsimulator/modularsimulator.cpp
src/gromacs/modularsimulator/modularsimulator.h
src/gromacs/tables/forcetable.cpp
src/gromacs/topology/topsort.cpp