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(parent: ea03003) | patch
Add method to extract clusters from trajectory
authorPaul Bauer <paul.bauer.q@gmail.com>
Tue, 16 Apr 2019 10:01:25 +0000 (12:01 +0200)
committerMagnus Lundborg <magnus.lundborg@scilifelab.se>
Tue, 10 Sep 2019 17:04:48 +0000 (19:04 +0200)
commit685c4b179ff8c5b6011508404cedaae2e38231d3
tree90174524a1c400703ee35a48b317eea7941167c7tree | snapshot
parentea03003fc5bfc5bfa18b7f8859619935c5367af8commit | diff
Add method to extract clusters from trajectory

Ported the -sub functionality of gmx trjconv to independent method based
on the new output manager functionality.

Added simple test to show that the routine can run.

Change-Id: I33bc056f8c44b795728ae15218a9211652b40772
docs/release-notes/2020/major/tools.rst diff | blob | history
src/gromacs/fileio/trxio.cpp diff | blob | history
src/gromacs/trajectoryanalysis/modules.cpp diff | blob | history
src/gromacs/trajectoryanalysis/modules/extract_cluster.cpp [new file with mode: 0644] blob
src/gromacs/trajectoryanalysis/modules/extract_cluster.h [new file with mode: 0644] blob
src/gromacs/trajectoryanalysis/tests/CMakeLists.txt diff | blob | history
src/gromacs/trajectoryanalysis/tests/extract_cluster.cpp [new file with mode: 0644] blob
src/gromacs/trajectoryanalysis/tests/extract_cluster.ndx [new file with mode: 0644] blob
src/gromacs/trajectoryanalysis/tests/extract_cluster.trr [new file with mode: 0644] blob
src/gromacs/trajectoryanalysis/tests/refdata/ExtractClusterModuleTest_WorksWithAllAtoms.xml [new file with mode: 0644] blob
src/gromacs/trajectoryanalysis/tests/refdata/ExtractClusterModuleTest_WorksWithAtomSubset.xml [new file with mode: 0644] blob
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