Support trajectory analysis with any atom subset
authorTeemu Murtola <teemu.murtola@gmail.com>
Sat, 28 Nov 2015 19:47:46 +0000 (21:47 +0200)
committerTeemu Murtola <teemu.murtola@gmail.com>
Sun, 10 Jan 2016 16:19:44 +0000 (18:19 +0200)
commit4ee73c8855ee18f7753e6d8ca0fab341a40fa285
tree2cd8bd78fcaf4869220698feb887bf62d99e0136
parent4239f345f25712daec281a04681b380a6f16389c
Support trajectory analysis with any atom subset

Make tools written for the new C++ analysis framework support analyzing
trajectories that contain an arbitrary subset of atoms.

Part of #1861.

Change-Id: I4a658e953f6f4e3d2ec1151c9c4d405c2e888780
src/gromacs/trajectoryanalysis/cmdlinerunner.cpp
src/gromacs/trajectoryanalysis/modules/sasa.cpp
src/gromacs/trajectoryanalysis/runnercommon.cpp
src/gromacs/trajectoryanalysis/runnercommon.h
src/gromacs/trajectoryanalysis/tests/cmdlinerunner.cpp
src/gromacs/trajectoryanalysis/tests/refdata/TrajectoryAnalysisCommandLineRunnerTest_WritesHelp.xml
src/gromacs/trajectoryanalysis/tests/simple-subset.gro [new file with mode: 0644]