Statistics for gmx-distance.
authorTeemu Murtola <teemu.murtola@gmail.com>
Tue, 20 Aug 2013 17:36:58 +0000 (20:36 +0300)
committerGerrit Code Review <gerrit@gerrit.gromacs.org>
Wed, 21 Aug 2013 12:15:39 +0000 (14:15 +0200)
commit914cedcf625691cbfd1350839f29e670ac2decca
tree0cf6f28473921877c68a23c16c0ca2ff59928c1d
parenta88fc8c72afe8f4df66e9b62f2b5ab62343b98d3
Statistics for gmx-distance.

Add support for calculating statistics more or less like g_bond has into
the new C++ gmx-distance tool.  The output format may not be as nice,
but one can at least get the same numbers out.

Extended the averaging analysisdata modules to handle multiple data sets
to support this, which required changing the data structure slightly
(this is the source of most modifications to existing data in XML files;
new tests/new output data of course adds additional entries).
Supporting changes in the plotting to handle missing values and errors,
and in test code to handle missing data points.

Part of #665.

Change-Id: If5f0b54d6d3eec0145625de9ab745e6ba9dc468a
27 files changed:
share/template/template.cpp
src/gromacs/analysisdata/modules/average.cpp
src/gromacs/analysisdata/modules/average.h
src/gromacs/analysisdata/modules/frameaverager.h
src/gromacs/analysisdata/modules/plot.cpp
src/gromacs/analysisdata/modules/plot.h
src/gromacs/analysisdata/tests/average.cpp
src/gromacs/analysisdata/tests/refdata/AverageModuleTest_BasicTest.xml
src/gromacs/analysisdata/tests/refdata/AverageModuleTest_CanCustomizeXAxis.xml
src/gromacs/analysisdata/tests/refdata/AverageModuleTest_HandlesDataSetAveraging.xml [new file with mode: 0644]
src/gromacs/analysisdata/tests/refdata/AverageModuleTest_HandlesMultipleDataSets.xml [new file with mode: 0644]
src/gromacs/analysisdata/tests/refdata/AverageModuleTest_HandlesMultipointData.xml
src/gromacs/analysisdata/tests/refdata/analysisdata-referencedata.xsl
src/gromacs/trajectoryanalysis/modules/distance.cpp
src/gromacs/trajectoryanalysis/modules/distance.h
src/gromacs/trajectoryanalysis/modules/freevolume.cpp
src/gromacs/trajectoryanalysis/modules/select.cpp
src/gromacs/trajectoryanalysis/tests/refdata/DistanceModuleTest_ComputesDistances.xml
src/gromacs/trajectoryanalysis/tests/refdata/DistanceModuleTest_ComputesMultipleDistances.xml
src/gromacs/trajectoryanalysis/tests/refdata/SelectModuleTest_BasicTest.xml
src/gromacs/trajectoryanalysis/tests/refdata/SelectModuleTest_HandlesMaxPDBOutput.xml
src/gromacs/trajectoryanalysis/tests/refdata/SelectModuleTest_HandlesPDBOutputWithNonPDBInput.xml
src/gromacs/trajectoryanalysis/tests/refdata/SelectModuleTest_HandlesPDBOutputWithPDBInput.xml
src/gromacs/trajectoryanalysis/tests/refdata/SelectModuleTest_HandlesSelectedPDBOutput.xml
src/gromacs/trajectoryanalysis/tests/refdata/analysisdata-referencedata.xsl
src/testutils/analysisdata-referencedata.xsl
src/testutils/mock_datamodule.cpp