Simulation slots are managed (i.e., added/removed) via this class. Works and interacts with the class coupling::MultiMDMediator closely. More...

#include <InstanceHandling.h>

Public Member Functions
	InstanceHandling (simplemd::configurations::MolecularDynamicsConfiguration &mdConfig, coupling::configurations::MaMiCoConfiguration< dim > &mamicoConfig, tarch::utils::MultiMDService< dim > &multiMDService)

	~InstanceHandling ()

void	equilibrate (const unsigned int &t, const unsigned int &T)

auto &	getSimpleMD () const

void	setMDSolverInterface ()

auto &	getMDSolverInterface () const

void	switchOnCoupling ()

void	switchOnCoupling (const unsigned int &i)

void	switchOffCoupling ()

void	switchOffCoupling (const unsigned int &i)

void	simulateTimesteps (const unsigned int &t, unsigned int &T)

void	writeCheckpoint (const std::string &filestem, const unsigned int &T) const

void	simulateTimesteps (const unsigned int &t, unsigned int &T, coupling::services::MultiMDCellService< LinkedCell, dim > &multiMDCellService)

void	simulateTimesteps (const unsigned int &t, unsigned int &T, const unsigned int &i)

void	addSimulationBlock ()

void	rmSimulationBlock ()

coupling::interface::MDSolverInterface< LinkedCell, dim > *	addMDSimulation (unsigned int slot, unsigned int localIndex)

void	rmMDSimulation (const unsigned int &index)

void	setCouplingCellServices (coupling::services::MultiMDCellService< LinkedCell, dim > &multiMDCellService)

Private Attributes
std::vector< coupling::interface::MDSimulation * >	_mdSimulations

std::vector< coupling::interface::MDSolverInterface< LinkedCell, dim > * >	_mdSolverInterface

simplemd::configurations::MolecularDynamicsConfiguration &	_mdConfig

coupling::configurations::MaMiCoConfiguration< dim > &	_mamicoConfig

const tarch::utils::MultiMDService< dim > &	_multiMDService

Detailed Description

template<class LinkedCell, unsigned int dim>
class coupling::InstanceHandling< LinkedCell, dim >

Simulation slots are managed (i.e., added/removed) via this class. Works and interacts with the class coupling::MultiMDMediator closely.

holds one vector of MDSimulation and one vector for MDSolverInterface. Initialization, execution of MD time steps and shutdown are abstracted into this class. In order to launch a new MF simulatio, a slot has to be chosen first (either manualy or using coupling::MultiMDMediator). Then MultiMDCellService initializes a new CouplingCellService via MultiMDMediator. In the activated slot, a new MD simulation is launched. The new MD instance has to be equilibrated first and then it can be coupled to the simulation. In order to remove a MD simulation, the MD simulation and its corresponding MDSolverInterface are shut down. Then, the respective instance of the CouplingCellService is removed. Finally, the selected slot will be set to inactive. This slot is now available again for the launch of a new MD instance in the future.

Template Parameters

LinkedCell	type of the cell
dim	Number of dimensions; it can be 1, 2 or 3

See also: see also coupling::MultiMDMediator

Author: Niklas Wittmer

Constructor & Destructor Documentation

◆ InstanceHandling()

template<class LinkedCell, unsigned int dim>

coupling::InstanceHandling< LinkedCell, dim >::InstanceHandling	(	simplemd::configurations::MolecularDynamicsConfiguration &	mdConfig,
		coupling::configurations::MaMiCoConfiguration< dim > &	mamicoConfig,
		tarch::utils::MultiMDService< dim > &	multiMDService )

inline

Constructor:

Parameters

mdConfig
mamicoConfig
multiMDService

◆ ~InstanceHandling()

template<class LinkedCell, unsigned int dim>

coupling::InstanceHandling< LinkedCell, dim >::~InstanceHandling ( )

inline

Destructor:

Member Function Documentation

◆ addMDSimulation()

template<class LinkedCell, unsigned int dim>

coupling::interface::MDSolverInterface< LinkedCell, dim > * coupling::InstanceHandling< LinkedCell, dim >::addMDSimulation	(	unsigned int	slot,
		unsigned int	localIndex )

inline

adds one MS instance with the identifier localIndex to the slot "slot" and return the corresponding MD solver interface. It initializes first an instance of the slot "slot". Then set the _mdSimulations[localIndex] to this new instance.

Parameters

slot
localIndex

Returns: _mdSolverInterface[localIndex]

◆ addSimulationBlock()

template<class LinkedCell, unsigned int dim>

void coupling::InstanceHandling< LinkedCell, dim >::addSimulationBlock ( )

inline

add a nullptr to the MD simulation vector and the vector of the MD solver interface.

◆ equilibrate()

template<class LinkedCell, unsigned int dim>

void coupling::InstanceHandling< LinkedCell, dim >::equilibrate	(	const unsigned int &	t,
		const unsigned int &	T )

inline

switches off the coupling between the new MD simulations and Macroscopic solver and lets the MD simulations run t time steps starting from the time step T to equilibrate. It should be called before switchOnCoupling()

Parameters

T
t

◆ getMDSolverInterface()

template<class LinkedCell, unsigned int dim>

auto & coupling::InstanceHandling< LinkedCell, dim >::getMDSolverInterface ( ) const

inline

Returns the MD solver onterface

Returns: _mdSolverInterface

◆ getSimpleMD()

template<class LinkedCell, unsigned int dim>

auto & coupling::InstanceHandling< LinkedCell, dim >::getSimpleMD ( ) const

inline

returns the vector of MD simulations

Returns: _mdSimulations

◆ rmMDSimulation()

template<class LinkedCell, unsigned int dim>

void coupling::InstanceHandling< LinkedCell, dim >::rmMDSimulation ( const unsigned int & index )

inline

removes one MS instance with the identifier index and delete the corresponding MD solver interface.

Parameters

index

◆ rmSimulationBlock()

template<class LinkedCell, unsigned int dim>

void coupling::InstanceHandling< LinkedCell, dim >::rmSimulationBlock ( )

inline

rempve the last element of the MD simulation vector and the last element of the vector of the MD solver interface.

◆ setCouplingCellServices()

template<class LinkedCell, unsigned int dim>

void coupling::InstanceHandling< LinkedCell, dim >::setCouplingCellServices ( coupling::services::MultiMDCellService< LinkedCell, dim > & multiMDCellService )

inline

sets single cell services in each MD simulation after initialising coupling cell service for multi-MD case

Parameters

multiMDCellService

◆ setMDSolverInterface()

template<class LinkedCell, unsigned int dim>

void coupling::InstanceHandling< LinkedCell, dim >::setMDSolverInterface ( )

inline

Allocates Coupling interfaces This method has to be called after switchOnCoupling()

◆ simulateTimesteps() [1/3]

template<class LinkedCell, unsigned int dim>

void coupling::InstanceHandling< LinkedCell, dim >::simulateTimesteps	(	const unsigned int &	t,
		unsigned int &	T )

inline

Simulates t timesteps starting from current timestep T on all instances.

Parameters

T
t

◆ simulateTimesteps() [2/3]

template<class LinkedCell, unsigned int dim>

void coupling::InstanceHandling< LinkedCell, dim >::simulateTimesteps	(	const unsigned int &	t,
		unsigned int &	T,
		const unsigned int &	i )

inline

Simulates t timesteps starting from current timestep T on all instances but only performs simulation on one particular instance

Parameters

t
T
i

◆ simulateTimesteps() [3/3]

template<class LinkedCell, unsigned int dim>

void coupling::InstanceHandling< LinkedCell, dim >::simulateTimesteps	(	const unsigned int &	t,
		unsigned int &	T,
		coupling::services::MultiMDCellService< LinkedCell, dim > &	multiMDCellService )

inline

Simulates t timesteps starting from current timestep T on all instances and additionally uses MamicoInterfaceProvider for interfacing MD to FD.

Parameters

t
T
multiMDCellService

◆ switchOffCoupling() [1/2]

template<class LinkedCell, unsigned int dim>

void coupling::InstanceHandling< LinkedCell, dim >::switchOffCoupling ( )

inline

switches off the coupling between All new MD simulations and Macroscopic solver.

◆ switchOffCoupling() [2/2]

template<class LinkedCell, unsigned int dim>

void coupling::InstanceHandling< LinkedCell, dim >::switchOffCoupling ( const unsigned int & i )

inline

switches off the coupling between a new MD simulation with the index i and Macroscopic solver.

Parameters

i	index number of the MD simulation

◆ switchOnCoupling() [1/2]

template<class LinkedCell, unsigned int dim>

void coupling::InstanceHandling< LinkedCell, dim >::switchOnCoupling ( )

inline

switches on the coupling between ALL new MD simulations and Macroscopic solver after the new MD instances are equilibrated. It should be called right after equilibrate() and before setMDSolverInterface()

◆ switchOnCoupling() [2/2]

template<class LinkedCell, unsigned int dim>

void coupling::InstanceHandling< LinkedCell, dim >::switchOnCoupling ( const unsigned int & i )

inline

switches on the coupling between a specific new MD simulation with the index number i and Macroscopic solver. It should be called right after equilibrate() and before setMDSolverInterface()

Parameters

i

◆ writeCheckpoint()

template<class LinkedCell, unsigned int dim>

void coupling::InstanceHandling< LinkedCell, dim >::writeCheckpoint	(	const std::string &	filestem,
		const unsigned int &	T ) const

inline

Saves the simulation result of the first MD instance as check point in the file filestem

Parameters

filestem
T

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

coupling/InstanceHandling.h

Public Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

◆ InstanceHandling()

◆ ~InstanceHandling()

Member Function Documentation

◆ addMDSimulation()

◆ addSimulationBlock()

◆ equilibrate()

◆ getMDSolverInterface()

◆ getSimpleMD()

◆ rmMDSimulation()

◆ rmSimulationBlock()

◆ setCouplingCellServices()

◆ setMDSolverInterface()

◆ simulateTimesteps() [1/3]

◆ simulateTimesteps() [2/3]

◆ simulateTimesteps() [3/3]

◆ switchOffCoupling() [1/2]

◆ switchOffCoupling() [2/2]

◆ switchOnCoupling() [1/2]

◆ switchOnCoupling() [2/2]

◆ writeCheckpoint()