* To help us fund GROMACS development, we humbly ask that you cite
* the research papers on the package. Check out http://www.gromacs.org.
*/
-/*! \file
- * \brief Public interface for SimulationInput facilities.
+/*! \libinternal \file
+ * \brief Utilities for interacting with SimulationInput.
*
* \author M. Eric Irrgang <ericirrgang@gmail.com>
* \ingroup module_mdrun
+ * \inlibraryapi
*/
#ifndef GMX_MDRUN_SIMULATIONINPUT_H
#define GMX_MDRUN_SIMULATIONINPUT_H
#include <memory>
+#include <string>
-namespace gmx
-{
+#include "gromacs/mdrun/simulationinputhandle.h"
+#include "gromacs/mdtypes/checkpointdata.h"
+#include "gromacs/utility/mdmodulenotification.h"
// Forward declarations for types from other modules that are opaque to the public API.
-class LegacyMdrunOptions;
+// TODO: Document the sources of these symbols or import a (self-documenting) fwd header.
+struct gmx_mtop_t;
+struct t_commrec;
+struct t_fileio;
+struct t_inputrec;
+class t_state;
+struct ObservablesHistory;
+struct PartialDeserializedTprFile;
-/*!
+namespace gmx
+{
+/*
* \brief Prescription for molecular simulation.
*
- * Represents the complete and unique information needed to generate a simulation
- * trajectory segment. SimulationInput objects are opaque to the public API.
- * Clients can acquire SimulationInput objects through makeSimulationInput().
+ * In the first implementation, this is a POD struct to allow removal of direct
+ * references to TPR and CPT files from Mdrunner. The interface for SimulationInput
+ * should be considered to be *completely unspecified* until resolution of
+ * https://gitlab.com/gromacs/gromacs/-/issues/3374
*
- * See also https://gitlab.com/gromacs/gromacs/-/issues/3379 for design and development road map.
- */
-class SimulationInput;
-
-/*!
- * \brief Owning handle to a SimulationInput object.
+ * Clients should use the utility functions defined in simulationinpututility.h
*
- * SimulationInput has no public API. Acquire a SimulationInputHolder with makeSimulationInput().
- * See https://gitlab.com/gromacs/gromacs/-/issues/3374
+ * Design note: It is probably sufficient for future versions to compose SimulationInput
+ * through a Builder rather than to subclass an Interface or base class. Outside of this
+ * translation unit, we should avoid coupling to the class definition until/unless we
+ * develop a much better understanding of simulation input portability.
*/
-class SimulationInputHolder
+class SimulationInput
{
public:
- SimulationInputHolder();
- ~SimulationInputHolder();
-
- SimulationInputHolder(SimulationInputHolder&&) noexcept = default;
- SimulationInputHolder& operator=(SimulationInputHolder&&) noexcept = default;
+ SimulationInput(const char* tprFilename, const char* cpiFilename);
- std::unique_ptr<SimulationInput> object_;
+ std::string tprFilename_;
+ std::string cpiFilename_;
};
-namespace detail
-{
-
-/*! \brief Get a SimulationInput.
+/*! \brief Get the global simulation input.
*
- * \internal
- * Design notes: SimulationInput creation will warrant a builder protocol, and
- * this helper can evolve into a director to apply the contents of LegacyMdrunOptions,
- * while such an operation is still relevant.
+ * Acquire global simulation data structures from the SimulationInput handle.
+ * Note that global data is returned in the calling thread. In parallel
+ * computing contexts, the client is responsible for calling only where needed.
*
* Example:
- * // After preparing a LegacyMdrunOptions and calling handleRestart()...
- * SimulationInputBuilder builder;
- * auto simulationInputHandle = makeSimulationInput(options, &builder);
+ * if (SIMMASTER(cr))
+ * {
+ * // Only the master rank has the global state
+ * globalState = globalSimulationState(simulationInput);
*
- * // In addition to MdrunnerBuilder::addFiles(),
- * mdrunnerBuilder.addInput(simulationInputHandle.get());
+ * // Read (nearly) all data required for the simulation
+ * applyGlobalInputRecord(simulationInput, inputrec);
+ * applyGlobalTopology(simulationInput, &mtop);
+ * }
*
+ * \todo Factor the logic for global/local and master-rank-checks.
+ * The SimulationInput utilities should behave properly for the various distributed data scenarios.
+ * Consider supplying data directly to the consumers rather than exposing the
+ * implementation details of the legacy aggregate types.
+ *
+ * \{
*/
-SimulationInputHolder makeSimulationInput(const char* tprFilename, const char* cpiFilename);
+// TODO: Remove this monolithic detail as member data can be separately cached and managed. (#3374)
+// Note that clients still need tpxio.h for PartialDeserializedTprFile.
+void applyGlobalSimulationState(const SimulationInput& simulationInput,
+ PartialDeserializedTprFile* partialDeserializedTpr,
+ t_state* globalState,
+ t_inputrec* inputrec,
+ gmx_mtop_t* globalTopology);
+// TODO: Implement the following, pending further discussion re #3374.
+std::unique_ptr<t_state> globalSimulationState(const SimulationInput&);
+void applyGlobalInputRecord(const SimulationInput&, t_inputrec*);
+void applyGlobalTopology(const SimulationInput&, gmx_mtop_t*);
+//! \}
-} // end namespace detail
+/*! \brief Initialize local stateful simulation data.
+ *
+ * Establish an invariant for the simulator at a trajectory point.
+ * Call on all ranks (after domain decomposition and task assignments).
+ *
+ * After this call, the simulator has all of the information it will
+ * receive in order to advance a trajectory from the current step.
+ * Checkpoint information has been applied, if applicable, and stateful
+ * data has been (re)initialized.
+ *
+ * \warning Mdrunner instances do not clearly distinguish between global and local
+ * versions of t_state.
+ *
+ * \todo Factor the distributed data aspects of simulation input data into the
+ * SimulationInput implementation.
+ *
+ * \todo Consider refactoring to decouple the checkpoint facility from its consumers
+ * (state, observablesHistory, mdModulesNotifier, and parts of ir).
+ *
+ * \warning It is the caller’s responsibility to make sure that
+ * preconditions are satisfied for the parameter objects.
+ *
+ * \see globalSimulationState()
+ * \see applyGlobalInputRecord()
+ * \see applyGlobalTopology()
+ */
+void applyLocalState(const SimulationInput& simulationInput,
+ t_fileio* logfio,
+ const t_commrec* cr,
+ int* dd_nc,
+ t_inputrec* ir,
+ t_state* state,
+ ObservablesHistory* observablesHistory,
+ bool reproducibilityRequested,
+ const MdModulesNotifier& notifier,
+ gmx::ReadCheckpointDataHolder* modularSimulatorCheckpointData,
+ bool useModularSimulator);
} // end namespace gmx
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