#define GMX_MDRUN_TESTS_MDRUNCOMPARISON_H
#include <functional>
-#include <map>
-#include <string>
-#include <utility>
-#include <vector>
+#include <memory>
#include <gtest/gtest.h>
-#include "testutils/cmdlinetest.h"
-
-#include "moduletest.h"
-
namespace gmx
{
namespace test
{
-//! Helper typedef
-using MdpFieldValues = std::map<std::string, std::string>;
-
-/*! \brief Set up values for an .mdp file that permits a highly
- * reproducible simulation.
- *
- * An internal database of several kinds of simulation useful for such
- * comparisons is available, whose \c simulationName keys are
- * - argon12
- * - argon5832
- * - spc5
- * - spc216
- * - alanine_vsite_vacuo
- * - alanine_vsite_solvated
- * - nonanol
- *
- * Some of these systems are pretty minimal, because having
- * few atoms means few interactions, highly reproducible
- * forces, and allows tests to focus on the correctness of the
- * implementation of high-level mdrun features. The boxes are
- * of a reasonable size so that domain decomposition is
- * possible. The pressure-coupling parameters are isotropic,
- * and set up so that there will not be dramatic collapse of
- * volume over the handful of MD steps that will be run. A
- * single temperature-coupling group is used.
- *
- * \param[in] simulationName The name of the simulation, which indexes the database
- * \param[in] integrator The integrator to use
- * \param[in] tcoupl The temperature-coupling algorithm to use
- * \param[in] pcoupl The pressure-coupling algorithm to use
- * \return Mdp file values
- *
- * \throws std::bad_alloc if out of memory
- * std::out_of_range if \c simulationName is not in the database */
-MdpFieldValues
-prepareMdpFieldValues(const char *simulationName,
- const char *integrator,
- const char *tcoupl,
- const char *pcoupl);
-
-/*! \brief Make a string containing an .mdp file from the \c mdpFieldValues.
- *
- * \throws std::bad_alloc if out of memory */
-std::string
-prepareMdpFileContents(const MdpFieldValues &mdpFieldValues);
-
/*! \internal
* \brief Manages returning a pair of frames from two
* equivalent simulations that are meaningful to compare. */
--- /dev/null
+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright (c) 2018, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * 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
+ * http://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
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+ * in the README & COPYING files - if they are missing, get the
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+ *
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
+ */
+/*! \libinternal
+ *
+ * \brief Functionality for testing whether calls to mdrun produce the
+ * same energy and force quantities when they should do so.
+ */
+#ifndef GMX_MDRUN_TESTS_SIMULATIONDATABASE_H
+#define GMX_MDRUN_TESTS_SIMULATIONDATABASE_H
+
+#include <map>
+#include <string>
+
+namespace gmx
+{
+
+namespace test
+{
+
+//! Helper typedef
+using MdpFieldValues = std::map<std::string, std::string>;
+
+/*! \brief Set up values for an .mdp file that permits a highly
+ * reproducible simulation.
+ *
+ * An internal database of several kinds of simulation useful for such
+ * comparisons is available, whose \c simulationName keys are
+ * - argon12
+ * - argon5832
+ * - spc5
+ * - spc216
+ * - alanine_vsite_vacuo
+ * - alanine_vsite_solvated
+ * - nonanol
+ *
+ * Some of these systems are pretty minimal, because having
+ * few atoms means few interactions, highly reproducible
+ * forces, and allows tests to focus on the correctness of the
+ * implementation of high-level mdrun features. The boxes are
+ * of a reasonable size so that domain decomposition is
+ * possible. The pressure-coupling parameters are isotropic,
+ * and set up so that there will not be dramatic collapse of
+ * volume over the handful of MD steps that will be run. A
+ * single temperature-coupling group is used.
+ *
+ * \param[in] simulationName The name of the simulation, which indexes the database
+ * \param[in] integrator The integrator to use
+ * \param[in] tcoupl The temperature-coupling algorithm to use
+ * \param[in] pcoupl The pressure-coupling algorithm to use
+ * \return Mdp file values
+ *
+ * \throws std::bad_alloc if out of memory
+ * std::out_of_range if \c simulationName is not in the database */
+MdpFieldValues
+prepareMdpFieldValues(const char *simulationName,
+ const char *integrator,
+ const char *tcoupl,
+ const char *pcoupl);
+
+/*! \brief Make a string containing an .mdp file from the \c mdpFieldValues.
+ *
+ * \throws std::bad_alloc if out of memory */
+std::string
+prepareMdpFileContents(const MdpFieldValues &mdpFieldValues);
+
+} // namespace test
+} // namespace gmx
+
+#endif
biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff