Make EnergyOutput wrapper class
authorMark Abraham <mark.j.abraham@gmail.com>
Wed, 6 Feb 2019 09:35:55 +0000 (10:35 +0100)
committerChristian Blau <cblau@gwdg.de>
Wed, 13 Feb 2019 12:17:12 +0000 (13:17 +0100)
commitb44de4efb11f730e22d613b47930da9395dee1bf
tree301d286509642ae5c78491221abc3d847f668160
parent959b3ca91c3f99d5bb3e1eef46f06fc2d4947dd9
Make EnergyOutput wrapper class

Eventually we want a proper class for the energy accumulation and
output behaviours. In the meantime, this hides much about t_mdebin and
t_ebin from integrators, so that we can refactor with minimal
disruption to other work.

Made t_mdebin private to the new EnergyOutput implementation file.
Used bool rather than gmx_bool in the interface of EnergyOutput.
Noted several TODOs for improvements to code structure.

Removed dependency on ebin.h and enxio.h from the new header, so
various other places had to declare their own dependencies.

Change-Id: If09b2c82dd8c139c76cb5fc453d556c26a5eee89
29 files changed:
src/gromacs/gmxana/gmx_bar.cpp
src/gromacs/gmxana/gmx_enemat.cpp
src/gromacs/gmxana/gmx_energy.cpp
src/gromacs/gmxana/gmx_nmr.cpp
src/gromacs/imd/imd.cpp
src/gromacs/mdlib/coupling.cpp
src/gromacs/mdlib/ebin.h
src/gromacs/mdlib/energyoutput.cpp [moved from src/gromacs/mdlib/mdebin.cpp with 91% similarity]
src/gromacs/mdlib/energyoutput.h [new file with mode: 0644]
src/gromacs/mdlib/md_support.cpp
src/gromacs/mdlib/mdebin.h [deleted file]
src/gromacs/mdlib/mdebin_bar.cpp
src/gromacs/mdlib/mdebin_bar.h
src/gromacs/mdlib/shellfc.cpp
src/gromacs/mdlib/sim_util.cpp
src/gromacs/mdlib/sim_util.h
src/gromacs/mdlib/stat.cpp
src/gromacs/mdlib/tests/CMakeLists.txt
src/gromacs/mdlib/tests/energyoutput.cpp [moved from src/gromacs/mdlib/tests/mdebin.cpp with 67% similarity]
src/gromacs/mdlib/tests/refdata/EnergyOutputTest_HandlesEmptyAverages.xml [moved from src/gromacs/mdlib/tests/refdata/MdebinTest_HandlesEmptyAverages.xml with 100% similarity]
src/gromacs/mdlib/tests/refdata/EnergyOutputTest_HandlesSingleStep.xml [moved from src/gromacs/mdlib/tests/refdata/MdebinTest_HandlesSingleStep.xml with 100% similarity]
src/gromacs/mdlib/tests/refdata/EnergyOutputTest_HandlesTwoSteps.xml [moved from src/gromacs/mdlib/tests/refdata/MdebinTest_HandlesTwoSteps.xml with 100% similarity]
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/tpi.cpp