src/programs/mdrun/tests/grompp.cpp

   1 /*
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  35
  36 /*! \internal \file
  37  * \brief
  38  * Tests for basic grompp functionality
  39  *
  40  * \todo Refactor SimulationRunner to split off SimulationPreparer, so
  41  * that integration tests of grompp can stand apart from tests of
  42  * mdrun.
  43  *
  44  * \author Mark Abraham <mark.j.abraham@gmail.com>
  45  * \ingroup module_mdrun_integration_tests
  46  */
  47 #include "gmxpre.h"
  48
  49 #include <gtest/gtest.h>
  50
  51 #include "moduletest.h"
  52
  53 namespace
  54 {
  55
  56 //! Test fixture for grompp
  57 class GromppTest :
  58     public gmx::test::MdrunTestFixture
  59 {
  60     public:
  61         //! Execute the trajectory writing test
  62         void runTest()
  63         {
  64             runner_.useTopGroAndNdxFromDatabase("spc-and-methanol");
  65             EXPECT_EQ(0, runner_.callGrompp());
  66         }
  67 };
  68
  69 /* This test ensures that an empty .mdp file (ie. all default values) works. */
  70 TEST_F(GromppTest, EmptyMdpFileWorks)
  71 {
  72     runner_.useEmptyMdpFile();
  73     runTest();
  74 }
  75
  76 /* Test for making sure grompp can handle simulated annealing data */
  77 TEST_F(GromppTest, SimulatedAnnealingWorks)
  78 {
  79     runner_.useStringAsMdpFile("annealing = periodic\n"
  80                                "annealing-npoints = 4\n"
  81                                "annealing-time = 0 2 4 6\n"
  82                                "annealing-temp = 298 320 320 298\n"
  83                                );
  84     runTest();
  85 }
  86
  87 TEST_F(GromppTest, SimulatedAnnealingWorksWithMultipleGroups)
  88 {
  89     runner_.useStringAsMdpFile("tc-grps = Methanol SOL\n"
  90                                "tau-t = 0.1 0.1\n"
  91                                "ref_t = 298 298\n"
  92                                "annealing = single periodic\n"
  93                                "annealing-npoints = 3 4\n"
  94                                "annealing-time = 0 3 6 0 2 4 6\n"
  95                                "annealing-temp = 298 280 270 298 320 320 298\n"
  96                                );
  97     runTest();
  98 }
  99
 100
 101 } // namespace