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/*
* This file is part of the GROMACS molecular simulation package.
*
* Copyright 2018- The GROMACS Authors
* and the project initiators Erik Lindahl, Berk Hess and David van der Spoel.
* Consult the AUTHORS/COPYING files and https://www.gromacs.org for details.
*
* GROMACS is free software; you can redistribute it and/or
* modify it under the terms of the GNU Lesser General Public License
* as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
* GROMACS is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
* Lesser General Public License for more details.
*
* You should have received a copy of the GNU Lesser General Public
* License along with GROMACS; if not, see
* https://www.gnu.org/licenses, or write to the Free Software Foundation,
* Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*
* If you want to redistribute modifications to GROMACS, please
* consider that scientific software is very special. Version
* control is crucial - bugs must be traceable. We will be happy to
* consider code for inclusion in the official distribution, but
* derived work must not be called official GROMACS. Details are found
* in the README & COPYING files - if they are missing, get the
* official version at https://www.gromacs.org.
*
* To help us fund GROMACS development, we humbly ask that you cite
* the research papers on the package. Check out https://www.gromacs.org.
*/
#ifndef GROMACS_TESTINGCONFIGURATION_H
#define GROMACS_TESTINGCONFIGURATION_H
#include "config.h"
#include <algorithm>
#include <string>
#include <vector>
#include "gromacs/gmxpreprocess/grompp.h"
#include "gromacs/math/vec.h"
#include "gromacs/utility/stringutil.h"
#include "gromacs/utility/textwriter.h"
#include "testutils/cmdlinetest.h"
#include "testutils/testfilemanager.h"
#include "programs/mdrun/tests/moduletest.h"
#if GMX_THREAD_MPI
# include "testutils/mpitest.h"
#endif
namespace gmxapi
{
namespace testing
{
/*! \brief Helper function to get step size as floating point number.
*
* A step size of 0.002ps is suitable for the simulation.
* We prefer to guarantee that the testing tools easily anticipate TPR time step size
* and time value in trajectory outputs, so we explicitly choose a time step that is
* exactly representable in binary. 2^-9 is just smaller than 0.002 and requires very
* little floating point precision (mantissa == 0). This means that sums and multiples
* of the timestep are also exactly representable, and thus particularly convenient for tests."
*
* For human readability we use the decimal representation, 1.0 x 2^-9 = 0.001953125.
*
* \returns Step size for tests.
*/
inline real getTestStepSize()
{
return 0.001953125;
}
//! Provide command-line infrastructure for gmxapi tests.
class GmxApiTest : public gmx::test::MdrunTestFixture
{
public:
GmxApiTest()
{
// For files that will always be generated, let's explicitly set the names so that
// TestFileManager will clean them up properly.
runner_.groOutputFileName_ = fileManager_.getTemporaryFilePath("confout.gro");
runner_.cptOutputFileName_ = fileManager_.getTemporaryFilePath("state.cpt");
runner_.reducedPrecisionTrajectoryFileName_ =
fileManager_.getTemporaryFilePath("traj_comp.xtc");
}
/* \brief
* Prepare a tpr to run the test with.
*
* Sets up the TPR to run a test of the GMXAPI with a set number of \p steps
* defined in the test.
*
* \param[in] steps Number of steps for test to run.
*/
void makeTprFile(int steps)
{
runner_.useTopGroAndNdxFromDatabase("spc_and_methane");
runner_.useStringAsMdpFile(
gmx::formatString("integrator = md\n"
"cutoff-scheme = Verlet\n"
"nsteps = %d\n"
"dt = %11.9f\n"
"nstxout = 2\n"
"nstvout = 2\n"
"nstfout = 4\n"
"nstxout-compressed = 2\n"
"tcoupl = v-rescale\n"
"tc-grps = System\n"
"tau-t = 1\n"
"ref-t = 298\n"
"compressed-x-grps = Sol\n",
steps,
getTestStepSize()));
EXPECT_EQ(0, runner_.callGromppOnThisRank());
}
//! Make the md arguments to work with
std::vector<std::string> makeMdArgs() const
{
std::vector<std::string> mdArgs;
if (!runner_.fullPrecisionTrajectoryFileName_.empty())
{
EXPECT_TRUE(std::none_of(mdArgs.cbegin(),
mdArgs.cend(),
[](const std::string& arg) { return arg == "-o"; }));
mdArgs.emplace_back("-o");
mdArgs.emplace_back(runner_.fullPrecisionTrajectoryFileName_);
}
if (!runner_.reducedPrecisionTrajectoryFileName_.empty())
{
EXPECT_TRUE(std::none_of(mdArgs.cbegin(),
mdArgs.cend(),
[](const std::string& arg) { return arg == "-x"; }));
mdArgs.emplace_back("-x");
mdArgs.emplace_back(runner_.reducedPrecisionTrajectoryFileName_);
}
if (!runner_.groOutputFileName_.empty())
{
EXPECT_TRUE(std::none_of(mdArgs.cbegin(),
mdArgs.cend(),
[](const std::string& arg) { return arg == "-c"; }));
mdArgs.emplace_back("-c");
mdArgs.emplace_back(runner_.groOutputFileName_);
}
if (!runner_.logFileName_.empty())
{
EXPECT_TRUE(std::none_of(mdArgs.cbegin(),
mdArgs.cend(),
[](const std::string& arg) { return arg == "-g"; }));
mdArgs.emplace_back("-g");
mdArgs.emplace_back(runner_.logFileName_);
}
if (!runner_.edrFileName_.empty())
{
EXPECT_TRUE(std::none_of(mdArgs.cbegin(),
mdArgs.cend(),
[](const std::string& arg) { return arg == "-e"; }));
mdArgs.emplace_back("-e");
mdArgs.emplace_back(runner_.edrFileName_);
}
if (!runner_.cptOutputFileName_.empty())
{
EXPECT_TRUE(std::none_of(mdArgs.cbegin(),
mdArgs.cend(),
[](const std::string& arg) { return arg == "-cpo"; }));
mdArgs.emplace_back("-cpo");
mdArgs.emplace_back(runner_.cptOutputFileName_);
}
#if GMX_THREAD_MPI
mdArgs.emplace_back("-ntmpi");
mdArgs.emplace_back(std::to_string(gmx::test::getNumberOfTestMpiRanks()));
#endif
#if GMX_OPENMP
mdArgs.emplace_back("-ntomp");
mdArgs.emplace_back(std::to_string(gmx::test::getNumberOfTestOpenMPThreads()));
#endif
return mdArgs;
}
};
} // namespace testing
} // end namespace gmxapi
#endif // GROMACS_TESTINGCONFIGURATION_H
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