Update energy and trajectory frame types
commit4ed9d7b8d52f6a030935a3a4de2ae839774c7254
authorMark Abraham <mark.j.abraham@gmail.com>
Thu, 29 Mar 2018 07:04:02 +0000 (29 09:04 +0200)
committerDavid van der Spoel <spoel@xray.bmc.uu.se>
Fri, 22 Jun 2018 21:22:43 +0000 (22 23:22 +0200)
tree2ebb95d0a5d03248d9fd7f7922bf6d99053a2a82
parentdc9f1fe66cd231f01e1d4cf5ea44acaa092811b0
Update energy and trajectory frame types

Introduced new classes that may eventually replace t_enxframe and
t_trxframe. Currently only used in tests that compare mdrun results.

Consolidated energy.h with the new energyframe.h

Change-Id: Ia49ece9ff99d8604112f8e3e0807fc9bede5fe8d
28 files changed:
src/gromacs/awh/awh.cpp
src/gromacs/awh/biaswriter.cpp
src/gromacs/fileio/enxio.cpp
src/gromacs/fileio/enxio.h
src/gromacs/gmxana/gmx_awh.cpp
src/gromacs/gmxana/gmx_dipoles.cpp
src/gromacs/gmxana/gmx_eneconv.cpp
src/gromacs/gmxana/gmx_enemat.cpp
src/gromacs/gmxana/gmx_energy.cpp
src/gromacs/gmxana/gmx_lie.cpp
src/gromacs/mdlib/coupling.cpp
src/gromacs/mdlib/ebin.cpp
src/gromacs/mdlib/ebin.h
src/gromacs/mdlib/mdebin.cpp
src/gromacs/tools/check.cpp
src/gromacs/tools/dump.cpp
src/gromacs/trajectory/CMakeLists.txt
src/gromacs/trajectory/energy.h [deleted file]
src/gromacs/trajectory/energyframe.cpp [new file with mode: 0644]
src/gromacs/trajectory/energyframe.h [new file with mode: 0644]
src/gromacs/trajectory/trajectoryframe.cpp
src/gromacs/trajectory/trajectoryframe.h
src/programs/mdrun/tests/energyreader.cpp
src/programs/mdrun/tests/energyreader.h
src/programs/mdrun/tests/initialconstraints.cpp
src/programs/mdrun/tests/pmetest.cpp
src/programs/mdrun/tests/trajectoryreader.cpp
src/programs/mdrun/tests/trajectoryreader.h