Add gmx convert-trj
commitb3e33adabc0f27eecba4d653bf807b5126f8dbcb
authorPaul Bauer <paul.bauer.q@gmail.com>
Thu, 30 Aug 2018 13:40:16 +0000 (30 15:40 +0200)
committerMark Abraham <mark.j.abraham@gmail.com>
Mon, 9 Sep 2019 12:32:54 +0000 (9 14:32 +0200)
tree6ed99cef93c8026c0a2582c45ce7eeab032e8af1
parentfc4c7d34f9d99c1f08de1f24edd16d991a87386d
Add gmx convert-trj

Adds a new module gmx convert-trj, aimed at providing the minimal
functionality to convert different GROMACS supported trajectory formats
into each other, as well as supporting selections to chose atoms for
writing to disk.

The tool is based on the OutputManager and OutputAdapter framework for
writing new trajectory files and for setting meta information in the
coordinate datastructures.

Refs #2115, #2396

Change-Id: I1413721faa1383a9d3b8f14cdbea2bcc3089273f
docs/release-notes/2020/major/tools.rst
src/gromacs/trajectoryanalysis/modules.cpp
src/gromacs/trajectoryanalysis/modules/convert_trj.cpp [new file with mode: 0644]
src/gromacs/trajectoryanalysis/modules/convert_trj.h [new file with mode: 0644]
src/gromacs/trajectoryanalysis/tests/CMakeLists.txt
src/gromacs/trajectoryanalysis/tests/convert_trj.cpp [new file with mode: 0644]
src/gromacs/trajectoryanalysis/tests/refdata/ConvertTrjModuleTest_WorksWithAtomAdding.xml [new file with mode: 0644]
src/gromacs/trajectoryanalysis/tests/refdata/ConvertTrjModuleTest_WorksWithAtomsAndSelection.xml [new file with mode: 0644]
src/gromacs/trajectoryanalysis/tests/refdata/ConvertTrjModuleTest_WritesAtomSubset.xml [new file with mode: 0644]
src/gromacs/trajectoryanalysis/tests/refdata/ConvertTrjModuleTest_WritesNormalOutput.xml [new file with mode: 0644]