src/gromacs/trajectoryanalysis/tests/clustsize.cpp

   1 /*
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  35 /*! \internal \file
  36  * \brief
  37  * Tests for gmx clustsize
  38  *
  39  * \todo These will be superseded by tests of the new style analysis
  40  * modules.
  41  *
  42  * \author David van der Spoel <david.vanderspoel@icm.uu.se>
  43  * \ingroup module_trajectoryanalysis
  44  */
  45
  46 #include "gmxpre.h"
  47
  48 #include <cstring>
  49
  50 #include <string>
  51
  52 #include "gromacs/gmxana/gmx_ana.h"
  53
  54 #include "testutils/cmdlinetest.h"
  55 #include "testutils/refdata.h"
  56 #include "testutils/testasserts.h"
  57 #include "testutils/textblockmatchers.h"
  58 #include "testutils/xvgtest.h"
  59
  60 namespace gmx
  61 {
  62
  63 namespace test
  64 {
  65
  66 namespace
  67 {
  68
  69 class ClustsizeTest : public CommandLineTestBase
  70 {
  71     public:
  72         ClustsizeTest()
  73         {
  74             double            tolerance = 1e-4;
  75             test::XvgMatch    xvg;
  76             test::XvgMatch   &toler     = xvg.tolerance(gmx::test::relativeToleranceAsFloatingPoint(1, tolerance));
  77
  78             setOutputFile("-mc", ".xvg", toler);
  79             setOutputFile("-nc", ".xvg", toler);
  80             setOutputFile("-ac", ".xvg", toler);
  81             setOutputFile("-hc", ".xvg", toler);
  82             setInputFile("-f", "clustsize.pdb");
  83         }
  84
  85         void runTest(const CommandLine &args)
  86         {
  87             CommandLine &cmdline = commandLine();
  88             cmdline.merge(args);
  89
  90             gmx::test::TestReferenceChecker rootChecker(this->rootChecker());
  91             rootChecker.checkString(args.toString(), "CommandLine");
  92
  93             ASSERT_EQ(0, gmx_clustsize(cmdline.argc(), cmdline.argv()));
  94
  95             checkOutputFiles();
  96         }
  97 };
  98
  99 TEST_F(ClustsizeTest, NoMolDefaultCutoff)
 100 {
 101     const char *const command[] = { "clustsize" };
 102     CommandLine       args      = CommandLine(command);
 103
 104     setInputFile("-n", "clustsize.ndx");
 105
 106     runTest(args);
 107 }
 108
 109 TEST_F(ClustsizeTest, NoMolShortCutoff)
 110 {
 111     const char *const command[] = { "clustsize", "-cut", "0.3" };
 112     CommandLine       args      = CommandLine(command);
 113
 114     setInputFile("-n", "clustsize.ndx");
 115
 116     runTest(args);
 117 }
 118
 119 TEST_F(ClustsizeTest, MolDefaultCutoff)
 120 {
 121     const char *const command[] = { "clustsize", "-mol" };
 122     CommandLine       args      = CommandLine(command);
 123
 124     setInputFile("-s", "clustsize.tpr");
 125
 126     runTest(args);
 127 }
 128
 129 TEST_F(ClustsizeTest, MolShortCutoff)
 130 {
 131     const char *const command[] = { "clustsize", "-mol", "-cut", "0.3" };
 132     CommandLine       args      = CommandLine(command);
 133
 134     setInputFile("-s", "clustsize.tpr");
 135
 136     runTest(args);
 137 }
 138
 139 TEST_F(ClustsizeTest, MolCSize)
 140 {
 141     const char *const command[] = { "clustsize", "-mol", "-nlevels", "6" };
 142     CommandLine       args      = CommandLine(command);
 143
 144     setOutputFile("-o", ".xpm", ExactTextMatch());
 145     setOutputFile("-ow", ".xpm", ExactTextMatch());
 146
 147     setInputFile("-s", "clustsize.tpr");
 148
 149     runTest(args);
 150 }
 151
 152 } // namespace
 153
 154 } // namespace test
 155
 156 } // namespace gmx