coupling::interface::SimulationAndInterfaceFactory Class Reference

factory to produced md simulation, md solver interface (for mamico) and the coupling cell service More...

#include <MDSimulationFactory.h>

Public Member Functions
coupling::interface::MDSimulation *	getMDSimulation (const simplemd::configurations::MolecularDynamicsConfiguration &configuration, const coupling::configurations::MaMiCoConfiguration< MDSIMULATIONFACTORY_DIMENSION > &mamicoConfiguration, MPI_Comm localComm)
coupling::interface::MDSolverInterface< MY_LINKEDCELL, MDSIMULATIONFACTORY_DIMENSION > *	getMDSolverInterface (const simplemd::configurations::MolecularDynamicsConfiguration &configuration, const coupling::configurations::MaMiCoConfiguration< MDSIMULATIONFACTORY_DIMENSION > &mamicoConfiguration, coupling::interface::MDSimulation *mdSimulation)
void	shutdownMDSolverInterface ()

Static Public Member Functions
static SimulationAndInterfaceFactory &	getInstance ()

Private Member Functions
	SimulationAndInterfaceFactory ()
	~SimulationAndInterfaceFactory ()

Detailed Description

factory to produced md simulation, md solver interface (for mamico) and the coupling cell service

factory to produced md simulation, md solver interface (for mamico) and the coupling cell service using singleton pattern.

Author

Philipp Neumann

Constructor & Destructor Documentation

SimulationAndInterfaceFactory()

coupling::interface::SimulationAndInterfaceFactory::SimulationAndInterfaceFactory ( )

inlineprivate

Private constructor

Note

singelton pattern

~SimulationAndInterfaceFactory()

coupling::interface::SimulationAndInterfaceFactory::~SimulationAndInterfaceFactory ( )

inlineprivate

Private destructor

Note

singelton pattern

Member Function Documentation

getInstance()

static SimulationAndInterfaceFactory & coupling::interface::SimulationAndInterfaceFactory::getInstance ( )

inlinestatic

Returns

the SimulationAndInterfaceFactory object

Note

singleton pattern

getMDSimulation()

coupling::interface::MDSimulation * coupling::interface::SimulationAndInterfaceFactory::getMDSimulation ( const simplemd::configurations::MolecularDynamicsConfiguration & configuration, const coupling::configurations::MaMiCoConfiguration< MDSIMULATIONFACTORY_DIMENSION > & mamicoConfiguration, MPI_Comm localComm )

inline

returns a pointer to the md simulation.

Parameters

configuration
mamicoConfiguration
localComm

Remarks

This will create a new simulation which needs to be deleted at the end

getMDSolverInterface()

coupling::interface::MDSolverInterface< MY_LINKEDCELL, MDSIMULATIONFACTORY_DIMENSION > * coupling::interface::SimulationAndInterfaceFactory::getMDSolverInterface ( const simplemd::configurations::MolecularDynamicsConfiguration & configuration, const coupling::configurations::MaMiCoConfiguration< MDSIMULATIONFACTORY_DIMENSION > & mamicoConfiguration, coupling::interface::MDSimulation * mdSimulation )

inline

returns the MD solver interface. This method should be called AFTER initialising the MD simulation AND AFTER the equilibration of MD. We thus expect that getMDSimulationInterface() and switchOnCoupling() of the MDSimulationInterface() have been called before.

Parameters

configuration
mamicoConfiguration
mdSimulation

shutdownMDSolverInterface()

void coupling::interface::SimulationAndInterfaceFactory::shutdownMDSolverInterface ( )

inline

shuts down the MD solver interfaces and deletes the interface if required (depending on the respective MD simulation)

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

• coupling/interface/MDSimulationFactory.h