src/gromacs/energyanalysis/tests/legacyenergy.cpp

   1 /*
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   4  * Copyright (c) 2017,2018, by the GROMACS development team, led by
   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  39  * \todo These will be superseded by tests of the energyanalysis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