--- /dev/null
+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright (c) 2019-2020, 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
+ * 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 http://www.gromacs.org.
+ *
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
+ */
+/*! \internal \file
+ * \brief Defines the simulator builder for mdrun
+ *
+ * \author Pascal Merz <pascal.merz@me.com>
+ * \ingroup module_mdrun
+ */
+
+#include "simulatorbuilder.h"
+
+#include <memory>
+
+#include "gromacs/mdtypes/state.h"
+#include "gromacs/modularsimulator/modularsimulator.h"
+#include "gromacs/topology/topology.h"
+
+#include "legacysimulator.h"
+
+
+namespace gmx
+{
+
+// The build function will use members in a future change, and so should not be static.
+//! Build a Simulator object
+// NOLINTNEXTLINE(readability-convert-member-functions-to-static)
+std::unique_ptr<ISimulator> SimulatorBuilder::build(bool useModularSimulator,
+ FILE* fplog,
+ t_commrec* cr,
+ const gmx_multisim_t* ms,
+ const MDLogger& mdlog,
+ int nfile,
+ const t_filenm* fnm,
+ const gmx_output_env_t* oenv,
+ const MdrunOptions& mdrunOptions,
+ StartingBehavior startingBehavior,
+ VirtualSitesHandler* vsite,
+ Constraints* constr,
+ gmx_enfrot* enforcedRotation,
+ BoxDeformation* deform,
+ IMDOutputProvider* outputProvider,
+ const MdModulesNotifier& mdModulesNotifier,
+ t_inputrec* inputrec,
+ ImdSession* imdSession,
+ pull_t* pull_work,
+ t_swap* swap,
+ gmx_mtop_t* top_global,
+ t_state* state_global,
+ ObservablesHistory* observablesHistory,
+ MDAtoms* mdAtoms,
+ t_nrnb* nrnb,
+ gmx_wallcycle* wcycle,
+ t_forcerec* fr,
+ gmx_enerdata_t* enerd,
+ gmx_ekindata_t* ekind,
+ MdrunScheduleWorkload* runScheduleWork,
+ const ReplicaExchangeParameters& replExParams,
+ gmx_membed_t* membed,
+ gmx_walltime_accounting* walltime_accounting,
+ std::unique_ptr<StopHandlerBuilder> stopHandlerBuilder,
+ bool doRerun)
+{
+ if (useModularSimulator)
+ {
+ // NOLINTNEXTLINE(modernize-make-unique): make_unique does not work with private constructor
+ return std::unique_ptr<ModularSimulator>(new ModularSimulator(
+ fplog, cr, ms, mdlog, nfile, fnm, oenv, mdrunOptions, startingBehavior, vsite,
+ constr, enforcedRotation, deform, outputProvider, mdModulesNotifier, inputrec,
+ imdSession, pull_work, swap, top_global, state_global, observablesHistory, mdAtoms,
+ nrnb, wcycle, fr, enerd, ekind, runScheduleWork, replExParams, membed,
+ walltime_accounting, std::move(stopHandlerBuilder), doRerun));
+ }
+ // NOLINTNEXTLINE(modernize-make-unique): make_unique does not work with private constructor
+ return std::unique_ptr<LegacySimulator>(new LegacySimulator(
+ fplog, cr, ms, mdlog, nfile, fnm, oenv, mdrunOptions, startingBehavior, vsite, constr,
+ enforcedRotation, deform, outputProvider, mdModulesNotifier, inputrec, imdSession,
+ pull_work, swap, top_global, state_global, observablesHistory, mdAtoms, nrnb, wcycle,
+ fr, enerd, ekind, runScheduleWork, replExParams, membed, walltime_accounting,
+ std::move(stopHandlerBuilder), doRerun));
+}
+
+} // namespace gmx
#include <memory>
-#include "gromacs/modularsimulator/modularsimulator.h"
-
-#include "legacysimulator.h"
+#include "gromacs/mdlib/vsite.h"
+#include "gromacs/utility/mdmodulenotification.h"
class energyhistory_t;
+struct gmx_ekindata_t;
struct gmx_enerdata_t;
struct gmx_enfrot;
struct gmx_mtop_t;
*
* @return Unique pointer to a Simulator object
*/
- template<typename... Args>
- std::unique_ptr<ISimulator> build(bool useModularSimulator, Args&&... args);
+ std::unique_ptr<ISimulator> build(bool useModularSimulator,
+ FILE* fplog,
+ t_commrec* cr,
+ const gmx_multisim_t* ms,
+ const MDLogger& mdlog,
+ int nfile,
+ const t_filenm* fnm,
+ const gmx_output_env_t* oenv,
+ const MdrunOptions& mdrunOptions,
+ StartingBehavior startingBehavior,
+ VirtualSitesHandler* vsite,
+ Constraints* constr,
+ gmx_enfrot* enforcedRotation,
+ BoxDeformation* deform,
+ IMDOutputProvider* outputProvider,
+ const MdModulesNotifier& mdModulesNotifier,
+ t_inputrec* inputrec,
+ ImdSession* imdSession,
+ pull_t* pull_work,
+ t_swap* swap,
+ gmx_mtop_t* top_global,
+ t_state* state_global,
+ ObservablesHistory* observablesHistory,
+ MDAtoms* mdAtoms,
+ t_nrnb* nrnb,
+ gmx_wallcycle* wcycle,
+ t_forcerec* fr,
+ gmx_enerdata_t* enerd,
+ gmx_ekindata_t* ekind,
+ MdrunScheduleWorkload* runScheduleWork,
+ const ReplicaExchangeParameters& replExParams,
+ gmx_membed_t* membed,
+ gmx_walltime_accounting* walltime_accounting,
+ std::unique_ptr<StopHandlerBuilder> stopHandlerBuilder,
+ bool doRerun);
};
-
-//! Build a Simulator object
-template<typename... Args>
-std::unique_ptr<ISimulator> SimulatorBuilder::build(bool useModularSimulator, Args&&... args)
-{
- if (useModularSimulator)
- {
- // NOLINTNEXTLINE(modernize-make-unique): make_unique does not work with private constructor
- return std::unique_ptr<ModularSimulator>(new ModularSimulator(std::forward<Args>(args)...));
- }
- // NOLINTNEXTLINE(modernize-make-unique): make_unique does not work with private constructor
- return std::unique_ptr<LegacySimulator>(new LegacySimulator(std::forward<Args>(args)...));
-}
-
} // namespace gmx
#endif // GMX_MDRUN_SIMULATORBUILDER_SIMULATORBUILDER_H
biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff