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(
  76                 "integrator                = mimic\n"
  77                 "QMMM-grps                 = QMatoms");
  78     }
  79     //! Prepare an mdrun caller
  80     CommandLine setupRerun()
  81     {
  82         CommandLine rerunCaller;
  83         rerunCaller.append("mdrun");
  84         rerunCaller.addOption("-rerun", runner_.groFileName_);
  85         runner_.edrFileName_ = fileManager_.getTemporaryFilePath(".edr");
  86         return rerunCaller;
  87     }
  88     //! Check the output of mdrun
  89     void checkRerun()
  90     {
  91         EnergyTermsToCompare energyTermsToCompare{ {
  92                 { interaction_function[F_EPOT].longname, relativeToleranceAsFloatingPoint(-20.1, 1e-4) },
  93         } };
  94
  95         TestReferenceData refData;
  96         auto              checker = refData.rootChecker();
  97         checkEnergiesAgainstReferenceData(runner_.edrFileName_, energyTermsToCompare, &checker);
  98     }
  99 };
 100
 101 // This test checks if the energies produced with one quantum molecule are reasonable
 102 TEST_F(MimicTest, OneQuantumMol)
 103 {
 104     setupGrompp("1quantum.ndx", "4water.top", "4water.gro");
 105     ASSERT_EQ(0, runner_.callGrompp());
 106
 107     test::CommandLine rerunCaller = setupRerun();
 108
 109     ASSERT_EQ(0, runner_.callMdrun(rerunCaller));
 110     if (gmx_node_rank() == 0)
 111     {
 112         checkRerun();
 113     }
 114 }
 115
 116 // This test checks if the energies produced with all quantum molecules are reasonable (0)
 117 TEST_F(MimicTest, AllQuantumMol)
 118 {
 119     setupGrompp("allquantum.ndx", "4water.top", "4water.gro");
 120     ASSERT_EQ(0, runner_.callGrompp());
 121
 122     test::CommandLine rerunCaller = setupRerun();
 123     ASSERT_EQ(0, runner_.callMdrun(rerunCaller));
 124     if (gmx_node_rank() == 0)
 125     {
 126         checkRerun();
 127     }
 128 }
 129
 130 // This test checks if the energies produced with two quantum molecules are reasonable
 131 // Needed to check the LJ intermolecular exclusions
 132 TEST_F(MimicTest, TwoQuantumMol)
 133 {
 134     setupGrompp("2quantum.ndx", "4water.top", "4water.gro");
 135     ASSERT_EQ(0, runner_.callGrompp());
 136
 137     test::CommandLine rerunCaller = setupRerun();
 138     ASSERT_EQ(0, runner_.callMdrun(rerunCaller));
 139     if (gmx_node_rank() == 0)
 140     {
 141         checkRerun();
 142     }
 143 }
 144
 145 // This test checks if the energies produced with QM/MM boundary cutting the bond are ok
 146 TEST_F(MimicTest, BondCuts)
 147 {
 148     setupGrompp("ala.ndx", "ala.top", "ala.gro");
 149     ASSERT_EQ(0, runner_.callGrompp());
 150
 151     test::CommandLine rerunCaller = setupRerun();
 152     ASSERT_EQ(0, runner_.callMdrun(rerunCaller));
 153     if (gmx_node_rank() == 0)
 154     {
 155         checkRerun();
 156     }
 157 }
 158
 159 } // namespace test
 160
 161 } // namespace gmx