Replacement for g_bond and g_dist.
authorTeemu Murtola <teemu.murtola@gmail.com>
Wed, 14 Aug 2013 18:21:03 +0000 (21:21 +0300)
committerGerrit Code Review <gerrit@gerrit.gromacs.org>
Fri, 16 Aug 2013 19:03:17 +0000 (21:03 +0200)
commit09b3ae8cbfc028d4abbd2b85a14d5f36f34cfa51
tree940d993004407e5b8978a9d1f73d6b6452ae4ac7
parentc28548ca63db7aad82e4dff6ef81cb21aec1c89f
Replacement for g_bond and g_dist.

Added a proper implementation for the 'distance' tool.
It should now do most of what g_bond or g_dist can do.
The help text related to the distance histogramming is somewhat
different from g_bond, but the behavior is more or less the same; now
the help text just describes how it is actually implemented.

The main things missing are proper legends in the output files, some
statistics output (g_bond), and g_dist -dist and g_dist -lt.
g_dist -dist can already be done with g_select, and g_dist -lt also
makes most sense to implement separately into g_select instead.

Part of #665.

Change-Id: I293cf8f0d30480e1873d5dcdef414f0089f177a6
src/gromacs/trajectoryanalysis/modules/distance.cpp
src/gromacs/trajectoryanalysis/modules/distance.h
src/gromacs/trajectoryanalysis/tests/CMakeLists.txt
src/gromacs/trajectoryanalysis/tests/distance.cpp [new file with mode: 0644]
src/gromacs/trajectoryanalysis/tests/refdata/DistanceModuleTest_ComputesDistances.xml [new file with mode: 0644]
src/gromacs/trajectoryanalysis/tests/refdata/DistanceModuleTest_ComputesMultipleDistances.xml [new file with mode: 0644]