src/programs/mdrun/tests/tabulated_bonded_interactions.cpp

   1 /*
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  35
  36 /*! \internal \file
  37  * \brief
  38  * Tests for tabulated bonded interactions
  39  *
  40  * \author Mark Abraham <mark.j.abraham@gmail.com>
  41  * \ingroup module_mdrun_integration_tests
  42  */
  43 #include "gmxpre.h"
  44
  45 #include <gtest/gtest.h>
  46
  47 #include "gromacs/utility/stringutil.h"
  48 #include "gromacs/utility/textwriter.h"
  49
  50 #include "testutils/cmdlinetest.h"
  51
  52 #include "moduletest.h"
  53
  54 namespace gmx
  55 {
  56 namespace test
  57 {
  58
  59 //! Format string for building a configurable .top file
  60 static const char *g_butaneTopFileFormatString = "\
  61 [ defaults ]\n\
  62 ; nbfunc        comb-rule       gen-pairs       fudgeLJ fudgeQQ\n\
  63   1             1               no              1.0     1.0\n\
  64 \n\
  65 [ atomtypes ]\n\
  66 ;name        mass      charge   ptype            c6           c12\n\
  67   CH2    14.02700       0.000       A   0.90975E-02   0.35333E-04\n\
  68   CH3    15.03500       0.000       A   0.88765E-02   0.26150E-04\n\
  69 \n\
  70 [ moleculetype ]\n\
  71 ;             name    nrexcl\n\
  72             butane   3\n\
  73 \n\
  74 [ atoms ]\n\
  75 ;   nr    type   resnr  residu    atom    cgnr\n\
  76      1     CH3       1     BUT      C1       1\n\
  77      2     CH2       1     BUT      C2       2\n\
  78      3     CH2       1     BUT      C3       3\n\
  79      4     CH3       1     BUT      C4       4\n\
  80 \n\
  81 %s\n\
  82 \n\
  83 [ system ]\n\
  84 ; The name of the system to be simulated\n\
  85 A single butane\n\
  86 \n\
  87 [ molecules ]\n\
  88 ; Molname             Number\n\
  89 Butane                   1\n\
  90 ";
  91
  92 //! Test fixture for bonded interactions
  93 class BondedInteractionsTest : public gmx::test::MdrunTestFixture
  94 {
  95     public:
  96         //! Execute the trajectory writing test
  97         void setupGrompp(const char *interaction)
  98         {
  99             runner_.topFileName_ = fileManager_.getTemporaryFilePath("butane1.top");
 100             TextWriter::writeFileFromString(runner_.topFileName_, formatString(g_butaneTopFileFormatString, interaction));
 101             runner_.groFileName_ = gmx::test::TestFileManager::getInputFilePath("butane1.gro");
 102             runner_.ndxFileName_ = gmx::test::TestFileManager::getInputFilePath("butane1.ndx");
 103             runner_.useEmptyMdpFile();
 104         }
 105         //! Prepare an mdrun caller
 106         CommandLine setupMdrun()
 107         {
 108             CommandLine rerunCaller;
 109             rerunCaller.append("mdrun");
 110             rerunCaller.addOption("-rerun", runner_.groFileName_);
 111             return rerunCaller;
 112         }
 113         //! Check the output of mdrun
 114         void checkMdrun()
 115         {
 116             // TODO verifying some energies and forces would be good,
 117             // once other code in gerrit is reviewed
 118         }
 119 };
 120
 121 // This test ensures that a normal non-tabulated bond interaction works
 122 TEST_F(BondedInteractionsTest, NormalBondWorks)
 123 {
 124     setupGrompp("[ bonds ]\n\
 125 ;  ai    aj funct           c0           c1\n\
 126     1     2     1 1.530000e-01 3.347000e+05");
 127     EXPECT_EQ(0, runner_.callGrompp());
 128
 129     test::CommandLine rerunCaller = setupMdrun();
 130     ASSERT_EQ(0, runner_.callMdrun(rerunCaller));
 131     checkMdrun();
 132 }
 133
 134 // This test ensures that a normal abulated bond interaction works
 135 TEST_F(BondedInteractionsTest, TabulatedBondWorks)
 136 {
 137     setupGrompp("[ bonds ]\n\
 138 ;  ai    aj funct  n     k\n\
 139     1     2     8  0  1000");
 140     EXPECT_EQ(0, runner_.callGrompp());
 141
 142     test::CommandLine rerunCaller   = setupMdrun();
 143     std::string       tableFileName = gmx::test::TestFileManager::getInputFilePath("butane_b0.xvg");
 144     rerunCaller.addOption("-tableb", tableFileName);
 145     ASSERT_EQ(0, runner_.callMdrun(rerunCaller));
 146     checkMdrun();
 147 }
 148
 149 // This test ensures that a normal non-tabulated angle interaction works
 150 TEST_F(BondedInteractionsTest, NormalAngleWorks)
 151 {
 152     setupGrompp("[ angles ]\n\
 153 ;  ai    aj    ak funct           c0           c1\n\
 154     1     2     3     1 1.110000e+02 4.602000e+02");
 155     EXPECT_EQ(0, runner_.callGrompp());
 156
 157     test::CommandLine rerunCaller = setupMdrun();
 158     ASSERT_EQ(0, runner_.callMdrun(rerunCaller));
 159     checkMdrun();
 160 }
 161
 162 // This test ensures that a tabulated angle interaction works
 163 TEST_F(BondedInteractionsTest, TabulatedAngleWorks)
 164 {
 165     setupGrompp("[ angles ]\n\
 166 ;  ai    aj    ak funct  n     k\n\
 167     1     2     3     8  0  1000");
 168     EXPECT_EQ(0, runner_.callGrompp());
 169
 170     test::CommandLine rerunCaller   = setupMdrun();
 171     std::string       tableFileName = gmx::test::TestFileManager::getInputFilePath("butane_a0.xvg");
 172     rerunCaller.addOption("-tableb", tableFileName);
 173     ASSERT_EQ(0, runner_.callMdrun(rerunCaller));
 174     checkMdrun();
 175 }
 176
 177 // This test ensures that a normal non-tabulated dihedral interaction works
 178 TEST_F(BondedInteractionsTest, NormalDihedralWorks)
 179 {
 180     setupGrompp("[ dihedrals ]\n \
 181 ;  ai    aj    ak    al funct     c0     c1     c2      c3     c4      c5\n\
 182     1     2     3     4     3 9.2789 12.156 -13.12 -3.0597  26.24 -31.495");
 183     EXPECT_EQ(0, runner_.callGrompp());
 184
 185     test::CommandLine rerunCaller = setupMdrun();
 186     ASSERT_EQ(0, runner_.callMdrun(rerunCaller));
 187     checkMdrun();
 188 }
 189
 190 // This test ensures that a tabulated dihedral interaction works
 191 TEST_F(BondedInteractionsTest, TabulatedDihedralWorks)
 192 {
 193     setupGrompp("[ dihedrals ]\n\
 194 ;  ai    aj    ak    al funct   n     k\n\
 195     1     2     3     4     8   0  1000");
 196     EXPECT_EQ(0, runner_.callGrompp());
 197
 198     test::CommandLine rerunCaller   = setupMdrun();
 199     std::string       tableFileName = gmx::test::TestFileManager::getInputFilePath("butane_d0.xvg");
 200     rerunCaller.addOption("-tableb", tableFileName);
 201     ASSERT_EQ(0, runner_.callMdrun(rerunCaller));
 202     checkMdrun();
 203 }
 204
 205 }  // namespace test
 206
 207 }  // namespace gmx