src/gromacs/mdrun/simulationinput.cpp

   1 /*
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  35
  36 #include "gmxpre.h"
  37
  38 #include "simulationinput.h"
  39
  40 #include "gromacs/fileio/checkpoint.h"
  41 #include "gromacs/fileio/tpxio.h"
  42 #include "gromacs/mdtypes/inputrec.h"
  43 #include "gromacs/mdtypes/observableshistory.h"
  44 #include "gromacs/mdtypes/state.h"
  45
  46 namespace gmx
  47 {
  48
  49 void applyGlobalSimulationState(const SimulationInput&      simulationInput,
  50                                 PartialDeserializedTprFile* partialDeserializedTpr,
  51                                 t_state*                    globalState,
  52                                 t_inputrec*                 inputRecord,
  53                                 gmx_mtop_t*                 molecularTopology)
  54 {
  55     *partialDeserializedTpr = read_tpx_state(simulationInput.tprFilename_.c_str(), inputRecord,
  56                                              globalState, molecularTopology);
  57 }
  58
  59 void applyLocalState(const SimulationInput&         simulationInput,
  60                      t_fileio*                      logfio,
  61                      const t_commrec*               cr,
  62                      int*                           dd_nc,
  63                      t_inputrec*                    inputRecord,
  64                      t_state*                       state,
  65                      ObservablesHistory*            observablesHistory,
  66                      bool                           reproducibilityRequested,
  67                      const MdModulesNotifier&       mdModulesNotifier,
  68                      gmx::ReadCheckpointDataHolder* modularSimulatorCheckpointData,
  69                      const bool                     useModularSimulator)
  70 {
  71     load_checkpoint(simulationInput.cpiFilename_.c_str(), logfio, cr, dd_nc, inputRecord, state,
  72                     observablesHistory, reproducibilityRequested, mdModulesNotifier,
  73                     modularSimulatorCheckpointData, useModularSimulator);
  74 }
  75
  76 } // end namespace gmx