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statepropagatordata.cpp File Reference
#include "gmxpre.h"
#include "gromacs/utility/enumerationhelpers.h"
#include "statepropagatordata.h"
#include "gromacs/commandline/filenm.h"
#include "gromacs/domdec/collect.h"
#include "gromacs/domdec/domdec.h"
#include "gromacs/fileio/confio.h"
#include "gromacs/math/vec.h"
#include "gromacs/mdlib/gmx_omp_nthreads.h"
#include "gromacs/mdlib/mdatoms.h"
#include "gromacs/mdlib/mdoutf.h"
#include "gromacs/mdlib/stat.h"
#include "gromacs/mdlib/update.h"
#include "gromacs/mdtypes/checkpointdata.h"
#include "gromacs/mdtypes/commrec.h"
#include "gromacs/mdtypes/forcebuffers.h"
#include "gromacs/mdtypes/forcerec.h"
#include "gromacs/mdtypes/inputrec.h"
#include "gromacs/mdtypes/mdatom.h"
#include "gromacs/mdtypes/mdrunoptions.h"
#include "gromacs/mdtypes/state.h"
#include "gromacs/pbcutil/pbc.h"
#include "gromacs/topology/atoms.h"
#include "gromacs/topology/topology.h"
#include "gromacs/trajectory/trajectoryframe.h"
#include "freeenergyperturbationdata.h"
#include "modularsimulator.h"
#include "simulatoralgorithm.h"
+ Include dependency graph for statepropagatordata.cpp:

Description

Defines the state for the modular simulator.

Author
Pascal Merz pasca.nosp@m.l.me.nosp@m.rz@me.nosp@m..com

Classes

class  gmx::StatePropagatorData::ReferenceTemperatureHelper
 Helper object to scale velocities according to reference temperature change. More...
 

Enumerations

enum  gmx::anonymous_namespace{statepropagatordata.cpp}::CheckpointVersion { gmx::anonymous_namespace{statepropagatordata.cpp}::CheckpointVersion::Base, gmx::anonymous_namespace{statepropagatordata.cpp}::CheckpointVersion::Count }
 Enum describing the contents StatePropagatorData::Element writes to modular checkpoint. More...
 

Functions

 gmx::ddpCount_ (0)
 
 gmx::element_ (std::make_unique< Element >(this, fplog, cr, inputrec->nstxout, inputrec->nstvout, inputrec->nstfout, inputrec->nstxout_compressed, canMoleculesBeDistributedOverPBC, writeFinalConfiguration, finalConfigurationFilename, inputrec, globalTop))
 
 gmx::referenceTemperatureHelper_ (std::make_unique< ReferenceTemperatureHelper >(inputrec, this, mdatoms))
 
 gmx::vvResetVelocities_ (false)
 
 gmx::isRegularSimulationEnd_ (false)
 
 gmx::lastStep_ (-1)
 
 gmx::globalState_ (globalState)
 
static void gmx::updateGlobalState (t_state *globalState, const PaddedHostVector< RVec > &x, const PaddedHostVector< RVec > &v, const tensor box, int ddpCount, int ddpCountCgGl, const std::vector< int > &cgGl)
 Update the legacy global state. More...
 

Variables

 gmx::previousBox_ { { 0 } }
 
constexpr auto gmx::anonymous_namespace{statepropagatordata.cpp}::c_currentVersion = CheckpointVersion(int(CheckpointVersion::Count) - 1)