src/gromacs/energyanalysis/tests/legacyenergy.cpp

   1 /*
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   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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  35 /*! \internal \file
  36  * \brief
  37  * Tests for gmx energy
  38  *
  39  * \todo These will be superseded by tests of the energyanalysis
  40  * modules.
  41  *
  42  * \author Mark Abraham <mark.j.abraham@gmail.com>
  43  */
  44
  45 #include "gmxpre.h"
  46
  47 #include <cstring>
  48
  49 #include <string>
  50
  51 #include "gromacs/gmxana/gmx_ana.h"
  52
  53 #include "testutils/cmdlinetest.h"
  54 #include "testutils/stdiohelper.h"
  55 #include "testutils/testasserts.h"
  56 #include "testutils/textblockmatchers.h"
  57 #include "testutils/xvgtest.h"
  58
  59 namespace gmx
  60 {
  61 namespace test
  62 {
  63 namespace
  64 {
  65
  66 class DhdlTest : public CommandLineTestBase
  67 {
  68 public:
  69     void runTest()
  70     {
  71         auto& cmdline = commandLine();
  72
  73         setInputFile("-s", "dhdl.tpr");
  74         setInputFile("-f", "dhdl.edr");
  75         setOutputFile("-odh", "dhdl.xvg", XvgMatch());
  76
  77         ASSERT_EQ(0, gmx_energy(cmdline.argc(), cmdline.argv()));
  78
  79         checkOutputFiles();
  80     }
  81 };
  82
  83 TEST_F(DhdlTest, ExtractDhdl)
  84 {
  85     runTest();
  86 }
  87
  88 class OriresTest : public CommandLineTestBase
  89 {
  90 public:
  91     void runTest(const char* stringForStdin)
  92     {
  93         auto& cmdline = commandLine();
  94
  95         setInputFile("-s", "orires.tpr");
  96         setInputFile("-f", "orires.edr");
  97         test::XvgMatch  xvg;
  98         test::XvgMatch& toler = xvg.tolerance(gmx::test::relativeToleranceAsFloatingPoint(1, 1e-4));
  99
 100         setOutputFile("-oten", ".xvg", toler);
 101         setOutputFile("-ora", ".xvg", toler);
 102         setOutputFile("-ort", ".xvg", toler);
 103         setOutputFile("-oda", ".xvg", toler);
 104         setOutputFile("-odr", ".xvg", toler);
 105
 106         StdioTestHelper stdioHelper(&fileManager());
 107         stdioHelper.redirectStringToStdin(stringForStdin);
 108         ASSERT_EQ(0, gmx_nmr(cmdline.argc(), cmdline.argv()));
 109
 110         checkOutputFiles();
 111     }
 112 };
 113
 114 TEST_F(OriresTest, ExtractOrires)
 115 {
 116     runTest("-1\n");
 117 }
 118
 119 class EnergyTest : public CommandLineTestBase
 120 {
 121 public:
 122     void runTest(const char* stringForStdin)
 123     {
 124         auto& cmdline = commandLine();
 125
 126         setInputFile("-f", "ener.edr");
 127         setOutputFile("-o", "energy.xvg", XvgMatch());
 128
 129         StdioTestHelper stdioHelper(&fileManager());
 130         stdioHelper.redirectStringToStdin(stringForStdin);
 131         ASSERT_EQ(0, gmx_energy(cmdline.argc(), cmdline.argv()));
 132
 133         // All the .edr files used in the tests contain only
 134         // single-precision values, so even from a
 135         // double-precision build they should conform to
 136         // tolerances suitable for single-precision values.
 137         setDefaultTolerance(defaultFloatTolerance());
 138         checkOutputFiles();
 139     }
 140 };
 141
 142 TEST_F(EnergyTest, ExtractEnergy)
 143 {
 144     runTest("Potential\nKinetic-En.\nTotal-Energy\n");
 145 }
 146
 147 TEST_F(EnergyTest, ExtractEnergyByNumber)
 148 {
 149     runTest("4 6 9");
 150 }
 151
 152 TEST_F(EnergyTest, ExtractEnergyMixed)
 153 {
 154     runTest("Pressu\n7\nbox-z\nvol\n");
 155 }
 156
 157 class ViscosityTest : public CommandLineTestBase
 158 {
 159 public:
 160     void runTest()
 161     {
 162         auto& cmdline = commandLine();
 163         setInputFile("-f", "ener.edr");
 164         setOutputFile("-vis", "visco.xvg", NoTextMatch());
 165         setOutputFile("-o", "energy.xvg", NoTextMatch());
 166
 167         /* -vis can write a lot of non-conditional output files,
 168             so we use temporary paths to clean up files that are
 169             not the ones being tested in this test */
 170         if (!cmdline.contains("-evisco"))
 171         {
 172             setOutputFile("-evisco", "evisco.xvg", NoTextMatch());
 173         }
 174         if (!cmdline.contains("-eviscoi"))
 175         {
 176             setOutputFile("-eviscoi", "eviscoi.xvg", NoTextMatch());
 177         }
 178         if (!cmdline.contains("-corr"))
 179         {
 180             setOutputFile("-corr", "corr.xvg", NoTextMatch());
 181         }
 182
 183         ASSERT_EQ(0, gmx_energy(cmdline.argc(), cmdline.argv()));
 184
 185         checkOutputFiles();
 186     }
 187 };
 188
 189 TEST_F(ViscosityTest, EinsteinViscosity)
 190 {
 191     auto tolerance = relativeToleranceAsFloatingPoint(1e-4, 1e-5);
 192     setOutputFile("-evisco", "evisco.xvg", XvgMatch().tolerance(tolerance));
 193     runTest();
 194 }
 195
 196 TEST_F(ViscosityTest, EinsteinViscosityIntegral)
 197 {
 198     auto tolerance = relativeToleranceAsFloatingPoint(1e-4, 1e-5);
 199     setOutputFile("-eviscoi", "eviscoi.xvg", XvgMatch().tolerance(tolerance));
 200     runTest();
 201 }
 202
 203 } // namespace
 204 } // namespace test
 205 } // namespace gmx