Gromacs  2021.3
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simulationinput.h File Reference
#include <memory>
#include <string>
#include "gromacs/mdrun/simulationinputhandle.h"
#include "gromacs/mdtypes/checkpointdata.h"
#include "gromacs/utility/mdmodulenotification.h"
+ Include dependency graph for simulationinput.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 MdModulesNotifier &notifier, 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_stategmx::globalSimulationState (const SimulationInput &)
 
void gmx::applyGlobalInputRecord (const SimulationInput &, t_inputrec *)
 
void gmx::applyGlobalTopology (const SimulationInput &, gmx_mtop_t *)