#include <CouplingCellService.h>

Inheritance diagram for coupling::services::CouplingCellServiceImpl< LinkedCell, dim >:

Collaboration diagram for coupling::services::CouplingCellServiceImpl< LinkedCell, dim >:

[legend]

Classes
class	Wrapper

class	Wrapper4ApplyBoundaryForce

class	Wrapper4ApplyTemperature

class	Wrapper4ComputeAndSetCurrentVelocity

class	Wrapper4ComputeAndStoreTemperature

class	Wrapper4DistributeMomentum

class	Wrapper4PerturbateVelocity

class	Wrapper4ProcessInnerCouplingCellAfterMDTimestep

class	Wrapper4ProcessInnerCouplingCellAfterReceivingMacroscopicSolverData

class	Wrapper4ProcessInnerCouplingCellBeforeReceivingMacroscopicSolverData

class	Wrapper4ProcessInnerCouplingCellBeforeSendingMDSolverData

class	Wrapper4ProcessOuterCouplingCellAfterReceivingMacroscopicSolverData

class	Wrapper4ProcessOuterCouplingCellBeforeReceivingMacroscopicSolverData

class	Wrapper4ProcessOuterCouplingCellBeforeSendingMDSolverData

Public Member Functions
	CouplingCellServiceImpl (unsigned int ID, coupling::interface::MDSolverInterface< LinkedCell, dim > mdSolverInterface, coupling::interface::MacroscopicSolverInterface< dim > macroscopicSolverInterface, tarch::la::Vector< dim, unsigned int > numberProcesses, unsigned int rank, const coupling::configurations::ParticleInsertionConfiguration &particleInsertionConfiguration, const coupling::configurations::MomentumInsertionConfiguration &momentumInsertionConfiguration, const coupling::configurations::BoundaryForceConfiguration< dim > &boundaryForceConfiguration, const coupling::configurations::TransferStrategyConfiguration< dim > &transferStrategyConfiguration, const coupling::configurations::ParallelTopologyConfiguration &parallelTopologyConfiguration, const coupling::configurations::ThermostatConfiguration &thermostatConfiguration, unsigned int numberMDTimestepsPerCouplingCycle, const coupling::configurations::CouplingCellConfiguration< dim > &couplingCellConfiguration, const char *filterPipelineConfiguration, const tarch::utils::MultiMDService< dim > &multiMDService, unsigned int topologyOffset, int tws=0)

	CouplingCellServiceImpl (unsigned int ID, coupling::interface::MDSolverInterface< LinkedCell, dim > mdSolverInterface, coupling::interface::MacroscopicSolverInterface< dim > macroscopicSolverInterface, tarch::la::Vector< dim, unsigned int > numberProcesses, unsigned int rank, const coupling::configurations::ParticleInsertionConfiguration &particleInsertionConfiguration, const coupling::configurations::MomentumInsertionConfiguration &momentumInsertionConfiguration, const coupling::configurations::BoundaryForceConfiguration< dim > &boundaryForceConfiguration, const coupling::configurations::TransferStrategyConfiguration< dim > &transferStrategyConfiguration, const coupling::configurations::ParallelTopologyConfiguration &parallelTopologyConfiguration, const coupling::configurations::ThermostatConfiguration &thermostatConfiguration, unsigned int numberMDTimestepsPerCouplingCycle, const coupling::configurations::CouplingCellConfiguration< dim > &couplingCellConfiguration, const char *filterPipelineConfiguration, const tarch::utils::MultiMDService< dim > &multiMDService)

virtual	~CouplingCellServiceImpl ()

void	sendFromMacro2MD (const coupling::datastructures::FlexibleCellContainer< dim > &macro2MDBuffer) override

double	sendFromMD2Macro (const coupling::datastructures::FlexibleCellContainer< dim > &macroscopicSolverCellContainer) override

double	applyFilterPipeline () override

void	sendFromMacro2MDPreProcess () override

void	sendFromMacro2MDPostProcess () override

void	sendFromMD2MacroPreProcess () override

void	sendFromMD2MacroPostProcess () override

void	processInnerCouplingCellAfterMDTimestep () override

void	computeAndStoreTemperature (double temperature) override

void	applyTemperatureToMolecules (unsigned int t) override

void	applyBoundaryForce (unsigned int t) override

void	distributeMass (unsigned int t) override

void	distributeMomentum (unsigned int t) override

void	perturbateVelocity () override

void	plotEveryMicroscopicTimestep (unsigned int t) override

void	plotEveryMacroscopicTimestep (unsigned int t) override

void	initFiltering () override

const coupling::filtering::FilterPipeline< I02, dim > *	getFilterPipeline () const override

coupling::datastructures::LinkedCellContainer< LinkedCell, dim > &	getCouplingCells ()

Public Member Functions inherited from coupling::services::CouplingCellService< dim >
	CouplingCellService (unsigned int ID, unsigned int topologyOffset)

unsigned int	getID () const

Private Member Functions
void	initIndexVectors4Usher ()

tarch::la::Vector< dim, double >	getPositionOfFirstLocalGhostCell () const

std::function< void(Wrapper &)>	initCorrectApplicationOfThermostat (const coupling::configurations::ThermostatConfiguration &thermostatConfiguration)

Private Attributes
const unsigned int	_numberMDTimestepsPerCouplingCycle

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

coupling::interface::MacroscopicSolverInterface< dim > *	_macroscopicSolverInterface

coupling::sendrecv::FromMacro2MD< coupling::datastructures::CouplingCell< dim >, dim >	_fromMacro2MD

coupling::sendrecv::DataExchangeFromMacro2MD< dim >	_deFromMacro2MD

coupling::sendrecv::FromMD2Macro< coupling::datastructures::CouplingCell< dim >, dim >	_fromMD2Macro

coupling::sendrecv::DataExchangeFromMD2Macro< dim >	_deFromMD2Macro

coupling::datastructures::LinkedCellContainer< LinkedCell, dim >	_couplingCells

coupling::filtering::FilterPipeline< I02, dim > *	_filterPipeline

const char *	_filterPipelineConfiguration

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

coupling::MomentumInsertion< LinkedCell, dim > *	_momentumInsertion

coupling::configurations::MomentumInsertionConfiguration::MomentumInsertionType	_momentumInsertionType

coupling::ParticleInsertion< LinkedCell, dim > *	_particleInsertion

const tarch::la::Vector< dim, unsigned int >	_numberLinkedCellsPerCouplingCell

const coupling::configurations::ParticleInsertionConfiguration::ParticleInsertionType	_particleInsertionType

coupling::transferstrategies::TransferStrategy< LinkedCell, dim > *	_transferStrategy

coupling::KineticEnergyController< LinkedCell, dim >	_kineticEnergyController

coupling::BoundaryForceController< LinkedCell, dim > *	_boundaryForceController

coupling::MomentumController< LinkedCell, dim >	_momentumController

std::function< void(Wrapper &)>	_applyAccordingToConfiguration

const std::string	_microscopicFilename

const unsigned int	_writeEveryMicroscopicTimestep

const std::string	_macroscopicFilename

const unsigned int	_writeEveryMacroscopicTimestep

tarch::la::Vector< 3, unsigned int >	_usherCellStart [1<< dim]

tarch::la::Vector< 3, unsigned int >	_usherCellEnd [1<< dim]

tarch::la::Vector< dim, unsigned int >	_usherRange [1<< dim]

tarch::la::Vector< 3, unsigned int >	_usherCellOffset [1<< dim]

Additional Inherited Members
Protected Attributes inherited from coupling::services::CouplingCellService< dim >
const unsigned int	_id

unsigned int	_topologyOffset

Detailed Description

template<class LinkedCell, unsigned int dim>
class coupling::services::CouplingCellServiceImpl< LinkedCell, dim >

This class put together all ingredients for coupling MD and some macroscopic solver. It thus triggers send/recv-operations between the coupling tool and MD as well as between the coupling tool and the macroscopic solver.

Author: Philipp Neumann

Constructor & Destructor Documentation

◆ CouplingCellServiceImpl()

template<class LinkedCell, unsigned int dim>

coupling::services::CouplingCellServiceImpl< LinkedCell, dim >::CouplingCellServiceImpl	(	unsigned int	ID,
		coupling::interface::MDSolverInterface< LinkedCell, dim > *	mdSolverInterface,
		coupling::interface::MacroscopicSolverInterface< dim > *	macroscopicSolverInterface,
		tarch::la::Vector< dim, unsigned int >	numberProcesses,
		unsigned int	rank,
		const coupling::configurations::ParticleInsertionConfiguration &	particleInsertionConfiguration,
		const coupling::configurations::MomentumInsertionConfiguration &	momentumInsertionConfiguration,
		const coupling::configurations::BoundaryForceConfiguration< dim > &	boundaryForceConfiguration,
		const coupling::configurations::TransferStrategyConfiguration< dim > &	transferStrategyConfiguration,
		const coupling::configurations::ParallelTopologyConfiguration &	parallelTopologyConfiguration,
		const coupling::configurations::ThermostatConfiguration &	thermostatConfiguration,
		unsigned int	numberMDTimestepsPerCouplingCycle,
		const coupling::configurations::CouplingCellConfiguration< dim > &	couplingCellConfiguration,
		const char *	filterPipelineConfiguration,
		const tarch::utils::MultiMDService< dim > &	multiMDService,
		unsigned int	topologyOffset,
		int	tws = 0 )

constructor. Arguments: mdSolverInterface - pointer to the MD solver interface macroscopicSolverInterface - pointer to the macroscopic solver interface numberProcesses - number of processes assuming a block-like domain decomposition rank - rank of the current process particleInsertionConfiguration - configuration object for (USHER-based) particle insertion and particle removal momentumInsertionConfiguration - configuration object which determines the momentum transfer on MD side transferStrategyConfiguration - configuration object which determines the respective transfer strategy parallelTopologyConfiguration - configuratio object which defines the parallel topology of the simulation (domain decomposition of the MD simulation) numberMDTimestepsPerCouplingCycle - number of MD time steps per coupling cycle couplingCellConfiguration - configuration object which determines the properties of the coupling cells topologyOffset - offset in linearized topology of ranks topologyGlobalNumberProcesses - global number of processes available in overall topology

Note: the interface pointers are used by the CouplingCellServiceImpl; they are not deleted at the end of the simulation since other (external) routines may use those as well.

◆ ~CouplingCellServiceImpl()

template<class LinkedCell, unsigned int dim>

virtual coupling::services::CouplingCellServiceImpl< LinkedCell, dim >::~CouplingCellServiceImpl ( )

virtual

destructor. Frees dynamically allocated memory for particle insertion, momentum insertion and the transfer strategy.

Member Function Documentation

◆ applyBoundaryForce()

template<class LinkedCell, unsigned int dim>

void coupling::services::CouplingCellServiceImpl< LinkedCell, dim >::applyBoundaryForce ( unsigned int t )

overridevirtual

applies a boundary force to molecules which are close to an open boundary.

Implements coupling::services::CouplingCellService< dim >.

◆ applyFilterPipeline()

template<class LinkedCell, unsigned int dim>

double coupling::services::CouplingCellServiceImpl< LinkedCell, dim >::applyFilterPipeline ( )

overridevirtual

applies the filter pipeline and returns the runtime of this operation

Implements coupling::services::CouplingCellService< dim >.

◆ applyTemperatureToMolecules()

template<class LinkedCell, unsigned int dim>

void coupling::services::CouplingCellServiceImpl< LinkedCell, dim >::applyTemperatureToMolecules ( unsigned int t )

overridevirtual

applies a thermostat in all non-ghost coupling cells.

Implements coupling::services::CouplingCellService< dim >.

◆ computeAndStoreTemperature()

template<class LinkedCell, unsigned int dim>

void coupling::services::CouplingCellServiceImpl< LinkedCell, dim >::computeAndStoreTemperature ( double temperature )

overridevirtual

sets the temperature value in all coupling cells. If the value of temperature is -1.0, we set the local temperature of each coupling cell (and just store this value in the coupling cell). Otherwise, we apply the given temperature in all cells. In the latter case, this also resembles a first thermostat-like operation.

Implements coupling::services::CouplingCellService< dim >.

◆ distributeMass()

template<class LinkedCell, unsigned int dim>

void coupling::services::CouplingCellServiceImpl< LinkedCell, dim >::distributeMass ( unsigned int t )

overridevirtual

distributes mass in the system.

Implements coupling::services::CouplingCellService< dim >.

◆ distributeMomentum()

template<class LinkedCell, unsigned int dim>

void coupling::services::CouplingCellServiceImpl< LinkedCell, dim >::distributeMomentum ( unsigned int t )

overridevirtual

distributes momentum in MD. Should typically be called after force accumulation since momentum distribution may depend on current forces.

Implements coupling::services::CouplingCellService< dim >.

◆ getCouplingCells()

template<class LinkedCell, unsigned int dim>

coupling::datastructures::LinkedCellContainer< LinkedCell, dim > & coupling::services::CouplingCellServiceImpl< LinkedCell, dim >::getCouplingCells ( )

inline

Creates a new filter from scratch and appends it to a sequence that is part of this service's filter pipelining system. For that, the desired sequence's identifier and two functions are needed:

applyScalar What to do with scalar properties of the sequence's Coupling Cells.
applyVector: What to do with properties stored as vectors of the sequence's of Coupling Cells. returns the coupling cells. This functions is meant to be used in test scenarios and for debugging only! DO NOT USE IT FOR OTHER PURPOSES!

◆ getFilterPipeline()

template<class LinkedCell, unsigned int dim>

const coupling::filtering::FilterPipeline< I02, dim > * coupling::services::CouplingCellServiceImpl< LinkedCell, dim >::getFilterPipeline ( ) const

inlineoverridevirtual

Reimplemented from coupling::services::CouplingCellService< dim >.

◆ initFiltering()

template<class LinkedCell, unsigned int dim>

void coupling::services::CouplingCellServiceImpl< LinkedCell, dim >::initFiltering ( )

inlineoverridevirtual

Initialises the _filterPipeline member. Called from _multiMDCellService's constructFilterPipelines(). Make sure to delete _filterPipeline in ~CouplingCellServiceImpl()

Reimplemented from coupling::services::CouplingCellService< dim >.

◆ initIndexVectors4Usher()

template<class LinkedCell, unsigned int dim>

void coupling::services::CouplingCellServiceImpl< LinkedCell, dim >::initIndexVectors4Usher ( )

private

initialises the index structures for USHER scheme

◆ perturbateVelocity()

template<class LinkedCell, unsigned int dim>

void coupling::services::CouplingCellServiceImpl< LinkedCell, dim >::perturbateVelocity ( )

overridevirtual

applies a new velocity to each particle according to its cell's mean velocity.

Implements coupling::services::CouplingCellService< dim >.

◆ plotEveryMacroscopicTimestep()

template<class LinkedCell, unsigned int dim>

void coupling::services::CouplingCellServiceImpl< LinkedCell, dim >::plotEveryMacroscopicTimestep ( unsigned int t )

overridevirtual

Implements coupling::services::CouplingCellService< dim >.

◆ plotEveryMicroscopicTimestep()

template<class LinkedCell, unsigned int dim>

void coupling::services::CouplingCellServiceImpl< LinkedCell, dim >::plotEveryMicroscopicTimestep ( unsigned int t )

overridevirtual

plots coupling cell and molecule information at some time step t. The correct triggering of plotting needs to be established from the main coupling loop which is outside the coupling tool (not included in this function).

Implements coupling::services::CouplingCellService< dim >.

◆ processInnerCouplingCellAfterMDTimestep()

template<class LinkedCell, unsigned int dim>

void coupling::services::CouplingCellServiceImpl< LinkedCell, dim >::processInnerCouplingCellAfterMDTimestep ( )

overridevirtual

carries out coupling-dependent operations (such as sampling) on the non-ghost coupling cells after each MD time step. This method needs thus to be called from the MD simulation.

Implements coupling::services::CouplingCellService< dim >.

◆ sendFromMacro2MD()

template<class LinkedCell, unsigned int dim>

void coupling::services::CouplingCellServiceImpl< LinkedCell, dim >::sendFromMacro2MD ( const coupling::datastructures::FlexibleCellContainer< dim > & macro2MDBuffer )

overridevirtual

sends information from macroscopic solver to MD. The cell information from the macroscopic solver is handed over as a flexible cell container The coupling tool internally triggers send/recv-operations (this also comprises the distributed memory parallelisation via MPI) and writes the respective information to the coupling cells of the tool

Implements coupling::services::CouplingCellService< dim >.

◆ sendFromMacro2MDPostProcess()

template<class LinkedCell, unsigned int dim>

void coupling::services::CouplingCellServiceImpl< LinkedCell, dim >::sendFromMacro2MDPostProcess ( )

overridevirtual

Implements coupling::services::CouplingCellService< dim >.

◆ sendFromMacro2MDPreProcess()

template<class LinkedCell, unsigned int dim>

void coupling::services::CouplingCellServiceImpl< LinkedCell, dim >::sendFromMacro2MDPreProcess ( )

overridevirtual

Implements coupling::services::CouplingCellService< dim >.

◆ sendFromMD2Macro()

template<class LinkedCell, unsigned int dim>

double coupling::services::CouplingCellServiceImpl< LinkedCell, dim >::sendFromMD2Macro ( const coupling::datastructures::FlexibleCellContainer< dim > & macroscopicSolverCellContainer )

overridevirtual

sends information from MD to the macroscopic solver. After the send/recv-operations (this also comprises the distributed memory parallelisation scenario), the information from the coupling tool is written to the buffer couplingCellsFromMacroscopicSolver together with the respective global cell indices (-> indices).

Returns: The runtime of filtering related code in usec.

Implements coupling::services::CouplingCellService< dim >.

◆ sendFromMD2MacroPostProcess()

template<class LinkedCell, unsigned int dim>

void coupling::services::CouplingCellServiceImpl< LinkedCell, dim >::sendFromMD2MacroPostProcess ( )

inlineoverridevirtual

Implements coupling::services::CouplingCellService< dim >.

◆ sendFromMD2MacroPreProcess()

template<class LinkedCell, unsigned int dim>

void coupling::services::CouplingCellServiceImpl< LinkedCell, dim >::sendFromMD2MacroPreProcess ( )

overridevirtual

Implements coupling::services::CouplingCellService< dim >.

Member Data Documentation

◆ _boundaryForceController

template<class LinkedCell, unsigned int dim>

coupling::BoundaryForceController<LinkedCell, dim>* coupling::services::CouplingCellServiceImpl< LinkedCell, dim >::_boundaryForceController

private

controls and apply boundary forces to molecules close to open boundaries.

◆ _couplingCells

template<class LinkedCell, unsigned int dim>

coupling::datastructures::LinkedCellContainer<LinkedCell, dim> coupling::services::CouplingCellServiceImpl< LinkedCell, dim >::_couplingCells

private

storage for coupling cells in coupling tool

◆ _filterPipeline

template<class LinkedCell, unsigned int dim>

coupling::filtering::FilterPipeline<I02, dim>* coupling::services::CouplingCellServiceImpl< LinkedCell, dim >::_filterPipeline

private

filter pipeline, used to apply filters in sendFromMD2Macro

◆ _filterPipelineConfiguration

template<class LinkedCell, unsigned int dim>

const char* coupling::services::CouplingCellServiceImpl< LinkedCell, dim >::_filterPipelineConfiguration

private

parameters needed in initFiltering()

◆ _fromMacro2MD

template<class LinkedCell, unsigned int dim>

coupling::sendrecv::FromMacro2MD<coupling::datastructures::CouplingCell<dim>, dim> coupling::services::CouplingCellServiceImpl< LinkedCell, dim >::_fromMacro2MD

private

for quantity transfer between solvers

◆ _kineticEnergyController

template<class LinkedCell, unsigned int dim>

coupling::KineticEnergyController<LinkedCell, dim> coupling::services::CouplingCellServiceImpl< LinkedCell, dim >::_kineticEnergyController

private

controls the kinetic energy of the system, i.e. maintains temperature in case of changing mass/momentum.

◆ _macroscopicSolverInterface

template<class LinkedCell, unsigned int dim>

coupling::interface::MacroscopicSolverInterface<dim>* coupling::services::CouplingCellServiceImpl< LinkedCell, dim >::_macroscopicSolverInterface

private

interface for macroscopic solver

◆ _mdSolverInterface

template<class LinkedCell, unsigned int dim>

coupling::interface::MDSolverInterface<LinkedCell, dim>* coupling::services::CouplingCellServiceImpl< LinkedCell, dim >::_mdSolverInterface

private

interface for MD solver

◆ _microscopicFilename

template<class LinkedCell, unsigned int dim>

const std::string coupling::services::CouplingCellServiceImpl< LinkedCell, dim >::_microscopicFilename

private

information for plotting

◆ _momentumController

template<class LinkedCell, unsigned int dim>

coupling::MomentumController<LinkedCell, dim> coupling::services::CouplingCellServiceImpl< LinkedCell, dim >::_momentumController

private

controls/ maintains momentum, e.g. after particle insertion

◆ _momentumInsertion

template<class LinkedCell, unsigned int dim>

coupling::MomentumInsertion<LinkedCell, dim>* coupling::services::CouplingCellServiceImpl< LinkedCell, dim >::_momentumInsertion

private

needed for insertion of momentum

◆ _numberMDTimestepsPerCouplingCycle

template<class LinkedCell, unsigned int dim>

const unsigned int coupling::services::CouplingCellServiceImpl< LinkedCell, dim >::_numberMDTimestepsPerCouplingCycle

private

number of MD time steps in each coupling cycle

◆ _particleInsertion

template<class LinkedCell, unsigned int dim>

coupling::ParticleInsertion<LinkedCell, dim>* coupling::services::CouplingCellServiceImpl< LinkedCell, dim >::_particleInsertion

private

needed for insertion of particles, e.g. USHER

◆ _transferStrategy

template<class LinkedCell, unsigned int dim>

coupling::transferstrategies::TransferStrategy<LinkedCell, dim>* coupling::services::CouplingCellServiceImpl< LinkedCell, dim >::_transferStrategy

private

coupling strategy

◆ _usherCellStart

template<class LinkedCell, unsigned int dim>

tarch::la::Vector<3, unsigned int> coupling::services::CouplingCellServiceImpl< LinkedCell, dim >::_usherCellStart[1<< dim]

private

index vectors for block-usher scheme —————————————————–

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

coupling/services/CouplingCellService.h

Classes

Public Member Functions

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ CouplingCellServiceImpl()

◆ ~CouplingCellServiceImpl()

Member Function Documentation

◆ applyBoundaryForce()

◆ applyFilterPipeline()

◆ applyTemperatureToMolecules()

◆ computeAndStoreTemperature()

◆ distributeMass()

◆ distributeMomentum()

◆ getCouplingCells()

◆ getFilterPipeline()

◆ initFiltering()

◆ initIndexVectors4Usher()

◆ perturbateVelocity()

◆ plotEveryMacroscopicTimestep()

◆ plotEveryMicroscopicTimestep()

◆ processInnerCouplingCellAfterMDTimestep()

◆ sendFromMacro2MD()

◆ sendFromMacro2MDPostProcess()

◆ sendFromMacro2MDPreProcess()

◆ sendFromMD2Macro()

◆ sendFromMD2MacroPostProcess()

◆ sendFromMD2MacroPreProcess()

Member Data Documentation

◆ _boundaryForceController

◆ _couplingCells

◆ _filterPipeline

◆ _filterPipelineConfiguration

◆ _fromMacro2MD

◆ _kineticEnergyController

◆ _macroscopicSolverInterface

◆ _mdSolverInterface

◆ _microscopicFilename

◆ _momentumController

◆ _momentumInsertion

◆ _numberMDTimestepsPerCouplingCycle

◆ _particleInsertion

◆ _transferStrategy

◆ _usherCellStart