* \author Mark Abraham <mark.j.abraham@gmail.com>
* \ingroup module_mdrun
*/
+#include "gmxpre.h"
+
#include "moduletest.h"
-#ifdef HAVE_CONFIG_H
-# include <config.h>
-#endif
+#include "config.h"
-#include "testutils/integrationtests.h"
-#include "testutils/testoptions.h"
-#include "testutils/cmdlinetest.h"
-#include "gromacs/options/options.h"
+#include "gromacs/gmxpreprocess/grompp.h"
#include "gromacs/options/basicoptions.h"
+#include "gromacs/options/options.h"
+#include "gromacs/utility/basedefinitions.h"
+#include "gromacs/utility/basenetwork.h"
#include "gromacs/utility/file.h"
-#include "gromacs/legacyheaders/network.h"
-#include "gromacs/legacyheaders/types/simple.h"
#include "programs/mdrun/mdrun_main.h"
-#include "programs/gmx/legacycmainfunctions.h"
+
+#include "testutils/cmdlinetest.h"
+#include "testutils/integrationtests.h"
+#include "testutils/testoptions.h"
namespace gmx
{
* MdrunTestFixture
*/
-
-/*! /brief Number of tMPI threads for child mdrun call */
-static int gmx_unused numThreads = 1;
-/*! /brief Number of OpenMP threads for child mdrun call */
-static int gmx_unused numOpenMPThreads = 1;
-
namespace
{
+#if defined(GMX_THREAD_MPI) || defined(DOXYGEN)
+//! Number of tMPI threads for child mdrun call.
+int g_numThreads = 1;
+#endif
+#if defined(GMX_OPENMP) || defined(DOXYGEN)
+//! Number of OpenMP threads for child mdrun call.
+int g_numOpenMPThreads = 1;
+#endif
+//! \cond
GMX_TEST_OPTIONS(MdrunTestOptions, options)
{
GMX_UNUSED_VALUE(options);
#ifdef GMX_THREAD_MPI
- options->addOption(IntegerOption("nt").store(&numThreads)
- .description("Number of thread-MPI threads/ranks for child mdrun call"));
+ options->addOption(IntegerOption("nt").store(&g_numThreads)
+ .description("Number of thread-MPI threads/ranks for child mdrun calls"));
#endif
#ifdef GMX_OPENMP
- options->addOption(IntegerOption("nt_omp").store(&numOpenMPThreads)
- .description("Number of OpenMP threads for child mdrun call"));
+ options->addOption(IntegerOption("nt_omp").store(&g_numOpenMPThreads)
+ .description("Number of OpenMP threads for child mdrun calls"));
#endif
}
+//! \endcond
}
-MdrunTestFixture::MdrunTestFixture() :
- topFileName(),
- groFileName(),
- fullPrecisionTrajectoryFileName(),
- ndxFileName(),
- mdpInputFileName(fileManager_.getTemporaryFilePath("input.mdp")),
- mdpOutputFileName(fileManager_.getTemporaryFilePath("output.mdp")),
- tprFileName(fileManager_.getTemporaryFilePath(".tpr")),
- logFileName(fileManager_.getTemporaryFilePath(".log")),
- edrFileName(fileManager_.getTemporaryFilePath(".edr"))
+SimulationRunner::SimulationRunner(IntegrationTestFixture *fixture) :
+ fixture_(fixture),
+ topFileName_(),
+ groFileName_(),
+ fullPrecisionTrajectoryFileName_(),
+ ndxFileName_(),
+ mdpInputFileName_(fixture_->fileManager_.getTemporaryFilePath("input.mdp")),
+ mdpOutputFileName_(fixture_->fileManager_.getTemporaryFilePath("output.mdp")),
+ tprFileName_(fixture_->fileManager_.getTemporaryFilePath(".tpr")),
+ logFileName_(fixture_->fileManager_.getTemporaryFilePath(".log")),
+ edrFileName_(fixture_->fileManager_.getTemporaryFilePath(".edr")),
+ nsteps_(-2)
{
#ifdef GMX_LIB_MPI
GMX_RELEASE_ASSERT(gmx_mpi_initialized(), "MPI system not initialized for mdrun tests");
#endif
}
-MdrunTestFixture::~MdrunTestFixture()
-{
-}
-
// TODO The combination of defaulting to Verlet cut-off scheme, NVE,
// and verlet-buffer-tolerance = -1 gives a grompp error. If we keep
// things that way, this function should be renamed. For now,
// force the use of the group scheme.
void
-MdrunTestFixture::useEmptyMdpFile()
+SimulationRunner::useEmptyMdpFile()
{
useStringAsMdpFile("cutoff-scheme = Group\n");
}
void
-MdrunTestFixture::useStringAsMdpFile(const char *mdpString)
+SimulationRunner::useStringAsMdpFile(const char *mdpString)
{
useStringAsMdpFile(std::string(mdpString));
}
void
-MdrunTestFixture::useStringAsMdpFile(const std::string &mdpString)
+SimulationRunner::useStringAsMdpFile(const std::string &mdpString)
{
- gmx::File::writeFileFromString(mdpInputFileName, mdpString);
+ gmx::File::writeFileFromString(mdpInputFileName_, mdpString);
}
void
-MdrunTestFixture::useStringAsNdxFile(const char *ndxString)
+SimulationRunner::useStringAsNdxFile(const char *ndxString)
{
- gmx::File::writeFileFromString(ndxFileName, ndxString);
+ gmx::File::writeFileFromString(ndxFileName_, ndxString);
}
void
-MdrunTestFixture::useTopGroAndNdxFromDatabase(const char *name)
+SimulationRunner::useTopGroAndNdxFromDatabase(const char *name)
+{
+ topFileName_ = fixture_->fileManager_.getInputFilePath((std::string(name) + ".top").c_str());
+ groFileName_ = fixture_->fileManager_.getInputFilePath((std::string(name) + ".gro").c_str());
+ ndxFileName_ = fixture_->fileManager_.getInputFilePath((std::string(name) + ".ndx").c_str());
+}
+
+int
+SimulationRunner::callGromppOnThisRank()
{
- topFileName = fileManager_.getInputFilePath((std::string(name) + ".top").c_str());
- groFileName = fileManager_.getInputFilePath((std::string(name) + ".gro").c_str());
- ndxFileName = fileManager_.getInputFilePath((std::string(name) + ".ndx").c_str());
+ CommandLine caller;
+ caller.append("grompp");
+ caller.addOption("-f", mdpInputFileName_);
+ caller.addOption("-n", ndxFileName_);
+ caller.addOption("-p", topFileName_);
+ caller.addOption("-c", groFileName_);
+
+ caller.addOption("-po", mdpOutputFileName_);
+ caller.addOption("-o", tprFileName_);
+
+ return gmx_grompp(caller.argc(), caller.argv());
}
int
-MdrunTestFixture::callGrompp()
+SimulationRunner::callGrompp()
{
#ifdef GMX_LIB_MPI
- // When compiled with external MPI, only call one instance of the grompp function
+ // When compiled with external MPI, only call one instance of the
+ // grompp function
if (0 != gmx_node_rank())
{
return 0;
}
#endif
-
- CommandLine caller;
- caller.append("grompp");
- caller.addOption("-f", mdpInputFileName);
- caller.addOption("-n", ndxFileName);
- caller.addOption("-p", topFileName);
- caller.addOption("-c", groFileName);
-
- caller.addOption("-po", mdpOutputFileName);
- caller.addOption("-o", tprFileName);
-
- return gmx_grompp(caller.argc(), caller.argv());
+ return callGromppOnThisRank();
}
int
-MdrunTestFixture::callMdrun(const CommandLine &callerRef)
+SimulationRunner::callMdrun(const CommandLine &callerRef)
{
/* Conforming to style guide by not passing a non-const reference
to this function. Passing a non-const reference might make it
easier to write code that incorrectly re-uses callerRef after
the call to this function. */
CommandLine caller(callerRef);
- caller.addOption("-s", tprFileName);
+ caller.addOption("-s", tprFileName_);
+
+ caller.addOption("-g", logFileName_);
+ caller.addOption("-e", edrFileName_);
+ caller.addOption("-o", fullPrecisionTrajectoryFileName_);
+ caller.addOption("-x", reducedPrecisionTrajectoryFileName_);
- caller.addOption("-g", logFileName);
- caller.addOption("-e", edrFileName);
- caller.addOption("-o", fullPrecisionTrajectoryFileName);
- caller.addOption("-x", reducedPrecisionTrajectoryFileName);
+ caller.addOption("-deffnm", fixture_->fileManager_.getTemporaryFilePath("state"));
- caller.addOption("-deffnm", fileManager_.getTemporaryFilePath("state"));
+ if (nsteps_ > -2)
+ {
+ caller.addOption("-nsteps", nsteps_);
+ }
#ifdef GMX_THREAD_MPI
- caller.addOption("-nt", numThreads);
+ caller.addOption("-nt", g_numThreads);
#endif
#ifdef GMX_OPENMP
- caller.addOption("-ntomp", numOpenMPThreads);
+ caller.addOption("-ntomp", g_numOpenMPThreads);
#endif
return gmx_mdrun(caller.argc(), caller.argv());
}
int
-MdrunTestFixture::callMdrun()
+SimulationRunner::callMdrun()
{
CommandLine caller;
caller.append("mdrun");
return callMdrun(caller);
}
+// ====
+
+MdrunTestFixtureBase::MdrunTestFixtureBase()
+{
+#ifdef GMX_LIB_MPI
+ GMX_RELEASE_ASSERT(gmx_mpi_initialized(), "MPI system not initialized for mdrun tests");
+#endif
+}
+
+MdrunTestFixtureBase::~MdrunTestFixtureBase()
+{
+}
+
+// ====
+
+MdrunTestFixture::MdrunTestFixture() : runner_(this)
+{
+}
+
+MdrunTestFixture::~MdrunTestFixture()
+{
+}
+
} // namespace test
} // namespace gmx
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff