coupling::interface::MDSimulation Class Reference

generic interface class for different microscopic (MD) solvers. More...

#include <MDSimulation.h>

Public Member Functions
virtual	~MDSimulation ()
virtual void	switchOffCoupling ()=0
virtual void	switchOnCoupling ()=0
virtual void	simulateTimesteps (const unsigned int &numberTimesteps, const unsigned int &firstTimestep)=0
virtual void	sortMoleculesIntoCells ()=0
virtual void	setCouplingCellService (coupling::services::CouplingCellService< MDSIMULATIONFACTORY_DIMENSION > *couplingCellService)=0
virtual void	init ()=0
virtual void	init (const tarch::utils::MultiMDService< MDSIMULATIONFACTORY_DIMENSION > &multiMDService, unsigned int localMDSimulation)=0
virtual void	shutdown ()=0
virtual void	writeCheckpoint (const std::string &filestem, const unsigned int &t)=0

Detailed Description

generic interface class for different microscopic (MD) solvers.

Author

Philipp Neumann

Constructor & Destructor Documentation

~MDSimulation()

virtual coupling::interface::MDSimulation::~MDSimulation ( )

inlinevirtual

Destructor

Member Function Documentation

init() [1/2]

virtual void coupling::interface::MDSimulation::init ( )

pure virtual

initialises the _molecularDynamicsSimulation solver

See also

simplemd::MolecularDynamicsSimulation::initServices()

Todo

Philipp ??

init() [2/2]

virtual void coupling::interface::MDSimulation::init ( const tarch::utils::MultiMDService< MDSIMULATIONFACTORY_DIMENSION > & multiMDService, unsigned int localMDSimulation )

pure virtual

initialises the _molecularDynamicsSimulation solver

Parameters

multiMDService
localMDSimulation

See also

simplemd::MolecularDynamicsSimulation::initServices(const tarch::utils::MultiMDService<MD_DIM>& multiMDService,unsigned int localMDSimulation)

Todo

Philipp ??

setCouplingCellService()

virtual void coupling::interface::MDSimulation::setCouplingCellService ( coupling::services::CouplingCellService< MDSIMULATIONFACTORY_DIMENSION > * couplingCellService )

pure virtual

setCouplingCellService

Parameters

couplingCellService

shutdown()

virtual void coupling::interface::MDSimulation::shutdown ( )

pure virtual

shuts down the MD simulation

simulateTimesteps()

virtual void coupling::interface::MDSimulation::simulateTimesteps ( const unsigned int & numberTimesteps, const unsigned int & firstTimestep )

pure virtual

simulates numberTimesteps time steps and starts at time step no. firstTimestep

Parameters

numberTimesteps
firstTimestep

sortMoleculesIntoCells()

virtual void coupling::interface::MDSimulation::sortMoleculesIntoCells ( )

pure virtual

sortMoleculesIntoCells

switchOffCoupling()

virtual void coupling::interface::MDSimulation::switchOffCoupling ( )

pure virtual

switches coupling off

switchOnCoupling()

virtual void coupling::interface::MDSimulation::switchOnCoupling ( )

pure virtual

switches coupling on

writeCheckpoint()

virtual void coupling::interface::MDSimulation::writeCheckpoint ( const std::string & filestem, const unsigned int & t )

pure virtual

Saves the simulation result as check point in the file filestem

Parameters

filestem
t

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The documentation for this class was generated from the following file:

• coupling/interface/MDSimulation.h