src/gromacs/trajectoryanalysis/tests/pairdist.cpp

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  35 /*! \internal \file
  36  * \brief
  37  * Tests for functionality of the "pairdist" trajectory analysis module.
  38  *
  39  * These tests test the basic functionality of the tool itself, but currently
  40  * the following are missing:
  41  *  - Tests related to -odg output.  This would require a full tpr file, and
  42  *    some investigation on what kind of tpr it should be to produce reasonable
  43  *    output.
  44  *  - Tests for the X axes in the area per atom/residue plots.  These could be
  45  *    added once better X axes are implemented.
  46  *  - Tests for XVG labels.  This is a limitation of the current testing
  47  *    framework.
  48  *
  49  * \author Teemu Murtola <teemu.murtola@gmail.com>
  50  * \ingroup module_trajectoryanalysis
  51  */
  52 #include "gmxpre.h"
  53
  54 #include "gromacs/trajectoryanalysis/modules/pairdist.h"
  55
  56 #include <gtest/gtest.h>
  57
  58 #include "testutils/cmdlinetest.h"
  59 #include "testutils/testasserts.h"
  60 #include "testutils/textblockmatchers.h"
  61
  62 #include "moduletest.h"
  63
  64 namespace
  65 {
  66
  67 using gmx::test::CommandLine;
  68 using gmx::test::NoTextMatch;
  69
  70 /********************************************************************
  71  * Tests for gmx::analysismodules::PairDistance.
  72  */
  73
  74 //! Test fixture for the select analysis module.
  75 typedef gmx::test::TrajectoryAnalysisModuleTestFixture<gmx::analysismodules::PairDistanceInfo> PairDistanceModuleTest;
  76
  77 TEST_F(PairDistanceModuleTest, ComputesAllDistances)
  78 {
  79     const char* const cmdline[] = { "pairdist",     "-ref",         "resindex 1",
  80                                     "-refgrouping", "none",         "-sel",
  81                                     "resindex 3",   "-selgrouping", "none" };
  82     setTopology("simple.gro");
  83     setOutputFile("-o", ".xvg", NoTextMatch());
  84     runTest(CommandLine(cmdline));
  85 }
  86
  87 TEST_F(PairDistanceModuleTest, ComputesAllDistancesWithCutoff)
  88 {
  89     const char* const cmdline[] = { "pairdist", "-ref",    "resindex 1", "-refgrouping",
  90                                     "none",     "-sel",    "resindex 3", "-selgrouping",
  91                                     "none",     "-cutoff", "1.5" };
  92     setTopology("simple.gro");
  93     setOutputFile("-o", ".xvg", NoTextMatch());
  94     runTest(CommandLine(cmdline));
  95 }
  96
  97 TEST_F(PairDistanceModuleTest, ComputesMinDistanceWithCutoff)
  98 {
  99     const char* const cmdline[] = { "pairdist",   "-ref",    "resindex 1", "-sel",
 100                                     "resindex 3", "-cutoff", "1.5" };
 101     setTopology("simple.gro");
 102     setOutputFile("-o", ".xvg", NoTextMatch());
 103     runTest(CommandLine(cmdline));
 104 }
 105
 106 TEST_F(PairDistanceModuleTest, ComputesMaxDistance)
 107 {
 108     const char* const cmdline[] = { "pairdist",   "-ref",  "resindex 1", "-sel",
 109                                     "resindex 3", "-type", "max" };
 110     setTopology("simple.gro");
 111     setOutputFile("-o", ".xvg", NoTextMatch());
 112     runTest(CommandLine(cmdline));
 113 }
 114
 115 TEST_F(PairDistanceModuleTest, ComputesMaxDistanceWithCutoff)
 116 {
 117     const char* const cmdline[] = { "pairdist", "-ref", "resindex 1", "-sel", "resindex 3",
 118                                     "-cutoff",  "1.5",  "-type",      "max" };
 119     setTopology("simple.gro");
 120     setOutputFile("-o", ".xvg", NoTextMatch());
 121     runTest(CommandLine(cmdline));
 122 }
 123
 124 TEST_F(PairDistanceModuleTest, ComputesGroupedMinDistanceWithCutoff)
 125 {
 126     const char* const cmdline[] = { "pairdist",        "-ref",         "resindex 1 to 2",
 127                                     "-refgrouping",    "res",          "-sel",
 128                                     "resindex 3 to 5", "-selgrouping", "res",
 129                                     "-cutoff",         "2.5" };
 130     setTopology("simple.gro");
 131     setOutputFile("-o", ".xvg", NoTextMatch());
 132     runTest(CommandLine(cmdline));
 133 }
 134
 135 TEST_F(PairDistanceModuleTest, ComputesGroupedMaxDistanceWithCutoff)
 136 {
 137     const char* const cmdline[] = { "pairdist",
 138                                     "-ref",
 139                                     "resindex 1 to 2",
 140                                     "-refgrouping",
 141                                     "res",
 142                                     "-sel",
 143                                     "resindex 3 to 5",
 144                                     "-selgrouping",
 145                                     "res",
 146                                     "-cutoff",
 147                                     "3.5",
 148                                     "-type",
 149                                     "max" };
 150     setTopology("simple.gro");
 151     setOutputFile("-o", ".xvg", NoTextMatch());
 152     runTest(CommandLine(cmdline));
 153 }
 154
 155 TEST_F(PairDistanceModuleTest, CoordinateSelectionIsNotOverwritten)
 156 {
 157     const char* const cmdline[] = { "pairdist", "-ref", "[0.0, 1.5, 2.9]", "-sel", "resindex 3",
 158                                     "-type",    "max" };
 159     setTopology("simple.gro");
 160     setOutputFile("-o", ".xvg", NoTextMatch());
 161     runTest(CommandLine(cmdline));
 162 }
 163
 164 TEST_F(PairDistanceModuleTest, CoordinateSelectionIsNotOverwrittenWithExplicitGroup)
 165 {
 166     const char* const cmdline[] = { "pairdist", "-ref", "[0.0, 1.5, 2.9]", "-sel", "resindex 3",
 167                                     "-type",    "max",  "-refgrouping",    "res" };
 168     setTopology("simple.gro");
 169     setOutputFile("-o", ".xvg", NoTextMatch());
 170     runTest(CommandLine(cmdline));
 171 }
 172
 173 } // namespace