Introduce ObservablesHistory container
commit1ecd43b00346806a549ba4c0258206fb5fb29aeb
authorBerk Hess <hess@kth.se>
Tue, 18 Oct 2016 13:09:34 +0000 (18 15:09 +0200)
committerKasson <kasson@gmail.com>
Mon, 22 May 2017 09:42:55 +0000 (22 11:42 +0200)
tree3cff1ee1672ef307ce78389b95a4920a58c04a33
parentab3cfb7977af9ce1ab86a0d06b16ca370845dc28
Introduce ObservablesHistory container

Introduces a ObservablesHistory class and moved energyhistory_t,
edsamstate_t and swapstate_t into this.

TODO: Move more observables history from t_state into this container.

Also added documentation in state.h.

Part of #2059.

Change-Id: Ic1efd95c5be2dede137763bfd24e3fb7d676eadd
26 files changed:
src/gromacs/essentialdynamics/edsam.cpp
src/gromacs/essentialdynamics/edsam.h
src/gromacs/fileio/checkpoint.cpp
src/gromacs/fileio/checkpoint.h
src/gromacs/mdlib/constr.cpp
src/gromacs/mdlib/constr.h
src/gromacs/mdlib/integrator.h
src/gromacs/mdlib/md_support.cpp
src/gromacs/mdlib/mdebin.cpp
src/gromacs/mdlib/mdebin.h
src/gromacs/mdlib/mdebin_bar.h
src/gromacs/mdlib/mdoutf.cpp
src/gromacs/mdlib/mdoutf.h
src/gromacs/mdlib/minimize.cpp
src/gromacs/mdlib/tpi.cpp
src/gromacs/mdlib/trajectory_writing.cpp
src/gromacs/mdlib/trajectory_writing.h
src/gromacs/mdtypes/edsamhistory.h [new file with mode: 0644]
src/gromacs/mdtypes/observableshistory.h [new file with mode: 0644]
src/gromacs/mdtypes/state.cpp
src/gromacs/mdtypes/state.h
src/gromacs/mdtypes/swaphistory.h [new file with mode: 0644]
src/gromacs/swap/swapcoords.cpp
src/gromacs/swap/swapcoords.h
src/programs/mdrun/md.cpp
src/programs/mdrun/runner.cpp