src/programs/mdrun/tests/rerun.cpp

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
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   4  * Copyright (c) 2013,2014,2015,2016, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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  35
  36 /*! \internal \file
  37  * \brief
  38  * Tests for the mdrun -rerun functionality
  39  *
  40  * \author Mark Abraham <mark.j.abraham@gmail.com>
  41  * \ingroup module_mdrun_integration_tests
  42  */
  43 #include "gmxpre.h"
  44
  45 #include "config.h"
  46
  47 #include <gtest/gtest.h>
  48
  49 #include "gromacs/options/filenameoption.h"
  50
  51 #include "testutils/cmdlinetest.h"
  52
  53 #include "moduletest.h"
  54
  55 namespace
  56 {
  57
  58 //! Test fixture for mdrun -rerun
  59 class MdrunRerun : public gmx::test::MdrunTestFixture,
  60                    public ::testing::WithParamInterface<const char *>
  61 {
  62 };
  63
  64 /* Among other things, this test ensures mdrun can read a trajectory. */
  65 TEST_P(MdrunRerun, WithDifferentInputFormats)
  66 {
  67     runner_.useEmptyMdpFile();
  68     runner_.useTopGroAndNdxFromDatabase("spc2");
  69     EXPECT_EQ(0, runner_.callGrompp());
  70
  71     std::string rerunFileName = fileManager_.getInputFilePath(GetParam());
  72
  73     ::gmx::test::CommandLine rerunCaller;
  74     rerunCaller.append("mdrun");
  75     rerunCaller.addOption("-rerun", rerunFileName);
  76     ASSERT_EQ(0, runner_.callMdrun(rerunCaller));
  77 }
  78
  79 /*! \brief Helper array of input files present in the source repo
  80  * database. These all have two identical frames of two SPC water
  81  * molecules, which were generated via trjconv from the .gro
  82  * version. */
  83 const char *trajectoryFileNames[] = {
  84     "../../../gromacs/gmxana/legacytests/spc2-traj.trr",
  85 #if defined GMX_USE_TNG && HAVE_ZLIB
  86     "../../../gromacs/gmxana/legacytests/spc2-traj.tng",
  87 #endif
  88     "../../../gromacs/gmxana/legacytests/spc2-traj.xtc",
  89     "../../../gromacs/gmxana/legacytests/spc2-traj.gro",
  90     "../../../gromacs/gmxana/legacytests/spc2-traj.pdb",
  91     "../../../gromacs/gmxana/legacytests/spc2-traj.g96"
  92 };
  93 // TODO later. Find a better way to manage this file database and
  94 // these string arrays that index it
  95
  96 INSTANTIATE_TEST_CASE_P(NoFatalErrorFrom,
  97                         MdrunRerun,
  98                             ::testing::ValuesIn(gmx::ArrayRef<const char*>(trajectoryFileNames)));
  99
 100 /*! \todo Add other tests for mdrun -rerun, e.g.
 101  *
 102  * - RerunReproducesRunWhenRunOnlyWroteEnergiesOnNeighborSearchSteps
 103  *   (e.g. do such a run, do a rerun, call gmxcheck)
 104  * - TpiExitsNormally (since it uses the -rerun machinery)
 105  */
 106
 107 } // namespace