simulationinput.h File Reference

#include <memory>
#include <string>
#include "gromacs/mdrun/simulationinputhandle.h"
#include "gromacs/mdrunutility/mdmodulesnotifiers.h"
#include "gromacs/mdtypes/checkpointdata.h"

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Description

Utilities for interacting with SimulationInput.

Author

M. Eric Irrgang erici.nosp@m.rrga.nosp@m.ng@gm.nosp@m.ail..nosp@m.com

Functions
void	gmx::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 MDModulesNotifiers &notifiers, gmx::ReadCheckpointDataHolder *modularSimulatorCheckpointData, bool useModularSimulator)
	Initialize local stateful simulation data. More...
void	gmx::applyGlobalSimulationState (const SimulationInput &simulationInput, PartialDeserializedTprFile *partialDeserializedTpr, t_state *globalState, t_inputrec *inputrec, gmx_mtop_t *globalTopology)
	Get the global simulation input. More...
std::unique_ptr< t_state >	gmx::globalSimulationState (const SimulationInput &)
void	gmx::applyGlobalInputRecord (const SimulationInput &, t_inputrec *)
void	gmx::applyGlobalTopology (const SimulationInput &, gmx_mtop_t *)