Create separate module for trajectory data
authorTeemu Murtola <teemu.murtola@gmail.com>
Fri, 11 Dec 2015 10:38:13 +0000 (12:38 +0200)
committerGerrit Code Review <gerrit@gerrit.gromacs.org>
Sat, 12 Dec 2015 05:37:23 +0000 (06:37 +0100)
commit7b75d2e05c040815cfd210c1aafe565f5a84f355
treeb4333965e567aae26567bdcc3e08c299df85ee10
parent02585d7f6a5006c735fc1d59ab023defed9315ab
Create separate module for trajectory data

Move trx.h from fileio/ to a new trajectory/ module, and rename it to be
more descriptive.  This directory can then evolve to have the basic data
structures and operations on trajectory information, similarly to the
topology module for structure information.  This removes a
pbcutil <-> fileio cyclic dependency, and also makes the selection code
independent of fileio.

Moved energy.h from mdtypes/ to the same place, since it is used for
representing energy information during the trajectory.  This makes
mdtypes at least slightly more mdrun-specific.

Part of #1854.

Change-Id: I4c266d78daefc3be9adefb56cd7cce8d9548634b
58 files changed:
docs/doxygen/cycle-suppressions.txt
src/gromacs/CMakeLists.txt
src/gromacs/fileio/CMakeLists.txt
src/gromacs/fileio/checkpoint.cpp
src/gromacs/fileio/confio.cpp
src/gromacs/fileio/enxio.h
src/gromacs/fileio/g96io.cpp
src/gromacs/fileio/groio.cpp
src/gromacs/fileio/tngio_for_tools.cpp
src/gromacs/fileio/trxio.cpp
src/gromacs/fileio/vmdio.cpp
src/gromacs/gmxana/gmx_bundle.cpp
src/gromacs/gmxana/gmx_clustsize.cpp
src/gromacs/gmxana/gmx_current.cpp
src/gromacs/gmxana/gmx_dos.cpp
src/gromacs/gmxana/gmx_dyecoupl.cpp
src/gromacs/gmxana/gmx_order.cpp
src/gromacs/gmxana/gmx_spatial.cpp
src/gromacs/gmxana/gmx_tcaf.cpp
src/gromacs/gmxana/gmx_traj.cpp
src/gromacs/gmxana/gmx_trjcat.cpp
src/gromacs/gmxana/gmx_trjconv.cpp
src/gromacs/gmxana/gmx_trjorder.cpp
src/gromacs/gmxana/gmx_velacc.cpp
src/gromacs/gmxana/sfactor.cpp
src/gromacs/gmxpreprocess/grompp.cpp
src/gromacs/mdlib/coupling.cpp
src/gromacs/mdlib/ebin.h
src/gromacs/mdlib/forcerec.cpp
src/gromacs/mdlib/md_support.cpp
src/gromacs/mdlib/tpi.cpp
src/gromacs/mdtypes/CMakeLists.txt
src/gromacs/pbcutil/rmpbc.cpp
src/gromacs/selection/poscalc.cpp
src/gromacs/selection/selectioncollection.cpp
src/gromacs/selection/tests/poscalc.cpp
src/gromacs/selection/tests/selectioncollection.cpp
src/gromacs/selection/tests/toputils.cpp
src/gromacs/tools/check.cpp
src/gromacs/tools/compare.cpp
src/gromacs/tools/dump.cpp
src/gromacs/trajectory/CMakeLists.txt [new file with mode: 0644]
src/gromacs/trajectory/energy.h [moved from src/gromacs/mdtypes/energy.h with 96% similarity]
src/gromacs/trajectory/trajectoryframe.h [moved from src/gromacs/fileio/trx.h with 94% similarity]
src/gromacs/trajectoryanalysis.h
src/gromacs/trajectoryanalysis/cmdlinerunner.cpp
src/gromacs/trajectoryanalysis/modules/angle.cpp
src/gromacs/trajectoryanalysis/modules/distance.cpp
src/gromacs/trajectoryanalysis/modules/freevolume.cpp
src/gromacs/trajectoryanalysis/modules/pairdist.cpp
src/gromacs/trajectoryanalysis/modules/rdf.cpp
src/gromacs/trajectoryanalysis/modules/sasa.cpp
src/gromacs/trajectoryanalysis/modules/select.cpp
src/gromacs/trajectoryanalysis/runnercommon.cpp
src/gromacs/trajectoryanalysis/tests/cmdlinerunner.cpp
src/programs/mdrun/md.cpp
src/programs/mdrun/runner.cpp
src/programs/view/view.cpp