src/programs/mdrun/tests/mimic.cpp

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  35
  36 /*! \internal \file
  37  * \brief
  38  * Tests for MiMiC forces computation
  39  *
  40  * \author Viacheslav Bolnykh <v.bolnykh@hpc-leap.eu>
  41  * \ingroup module_mdrun_integration_tests
  42  */
  43 #include "gmxpre.h"
  44
  45 #include <gtest/gtest.h>
  46
  47 #include "gromacs/topology/ifunc.h"
  48 #include "gromacs/trajectory/energyframe.h"
  49 #include "gromacs/utility/basenetwork.h"
  50 #include "gromacs/utility/stringutil.h"
  51
  52 #include "testutils/cmdlinetest.h"
  53 #include "testutils/refdata.h"
  54 #include "testutils/simulationdatabase.h"
  55
  56 #include "energycomparison.h"
  57 #include "energyreader.h"
  58 #include "moduletest.h"
  59
  60 namespace gmx
  61 {
  62 namespace test
  63 {
  64
  65 //! Test fixture for bonded interactions
  66 class MimicTest : public gmx::test::MdrunTestFixture
  67 {
  68     public:
  69         //! Execute the trajectory writing test
  70         void setupGrompp(const char *index_file, const char *top_file, const char *gro_file)
  71         {
  72             runner_.topFileName_ = TestFileManager::getInputFilePath(top_file);
  73             runner_.groFileName_ = TestFileManager::getInputFilePath(gro_file);
  74             runner_.ndxFileName_ = TestFileManager::getInputFilePath(index_file);
  75             runner_.useStringAsMdpFile("integrator                = mimic\n"
  76                                        "QMMM-grps                 = QMatoms");
  77         }
  78         //! Prepare an mdrun caller
  79         CommandLine setupRerun()
  80         {
  81             CommandLine rerunCaller;
  82             rerunCaller.append("mdrun");
  83             rerunCaller.addOption("-rerun", runner_.groFileName_);
  84             runner_.edrFileName_ = fileManager_.getTemporaryFilePath(".edr");
  85             return rerunCaller;
  86         }
  87         //! Check the output of mdrun
  88         void checkRerun()
  89         {
  90             EnergyTermsToCompare energyTermsToCompare
  91             {{
  92                  {
  93                      interaction_function[F_EPOT].longname, relativeToleranceAsFloatingPoint(-20.1, 1e-4)
  94                  },
  95              }};
  96
  97             TestReferenceData refData;
  98             auto              checker = refData.rootChecker();
  99             checkEnergiesAgainstReferenceData(runner_.edrFileName_,
 100                                               energyTermsToCompare,
 101                                               &checker);
 102         }
 103 };
 104
 105 // This test checks if the energies produced with one quantum molecule are reasonable
 106 TEST_F(MimicTest, OneQuantumMol)
 107 {
 108     setupGrompp("1quantum.ndx", "4water.top", "4water.gro");
 109     ASSERT_EQ(0, runner_.callGrompp());
 110
 111     test::CommandLine rerunCaller = setupRerun();
 112
 113     ASSERT_EQ(0, runner_.callMdrun(rerunCaller));
 114     if (gmx_node_rank() == 0)
 115     {
 116         checkRerun();
 117     }
 118 }
 119
 120 // This test checks if the energies produced with all quantum molecules are reasonable (0)
 121 TEST_F(MimicTest, AllQuantumMol)
 122 {
 123     setupGrompp("allquantum.ndx", "4water.top", "4water.gro");
 124     ASSERT_EQ(0, runner_.callGrompp());
 125
 126     test::CommandLine rerunCaller = setupRerun();
 127     ASSERT_EQ(0, runner_.callMdrun(rerunCaller));
 128     if (gmx_node_rank() == 0)
 129     {
 130         checkRerun();
 131     }
 132 }
 133
 134 // This test checks if the energies produced with two quantum molecules are reasonable
 135 // Needed to check the LJ intermolecular exclusions
 136 TEST_F(MimicTest, TwoQuantumMol)
 137 {
 138     setupGrompp("2quantum.ndx", "4water.top", "4water.gro");
 139     ASSERT_EQ(0, runner_.callGrompp());
 140
 141     test::CommandLine rerunCaller = setupRerun();
 142     ASSERT_EQ(0, runner_.callMdrun(rerunCaller));
 143     if (gmx_node_rank() == 0)
 144     {
 145         checkRerun();
 146     }
 147 }
 148
 149 // This test checks if the energies produced with QM/MM boundary cutting the bond are ok
 150 TEST_F(MimicTest, BondCuts)
 151 {
 152     setupGrompp("ala.ndx", "ala.top", "ala.gro");
 153     ASSERT_EQ(0, runner_.callGrompp());
 154
 155     test::CommandLine rerunCaller = setupRerun();
 156     ASSERT_EQ(0, runner_.callMdrun(rerunCaller));
 157     if (gmx_node_rank() == 0)
 158     {
 159         checkRerun();
 160     }
 161 }
 162
 163 } // namespace test
 164
 165 } // namespace gmx