Inheritance diagram for MettDeamon:

Public Member Functions
void	readXML (XMLfileUnits &xmlconfig) override
	Read in XML configuration for MettDeamon and all its included objects. More...

void	init (ParticleContainer particleContainer, DomainDecompBase domainDecomp, Domain *domain) override
	Method init will be called at the begin of the simulation. More...

void	beforeEventNewTimestep (ParticleContainer particleContainer, DomainDecompBase domainDecomp, unsigned long simstep) override
	Method will be called first thing in a new timestep. More...

void	beforeForces (ParticleContainer particleContainer, DomainDecompBase domainDecomp, unsigned long simstep) override
	Method beforeForces will be called before forcefields have been applied no alterations w.r.t. Forces shall be made here. More...

void	siteWiseForces (ParticleContainer particleContainer, DomainDecompBase domainDecomp, unsigned long simstep) override
	Method siteWiseForces will be called before forcefields have been applied alterations to sitewise forces and fullMolecule forces can be made here. More...

void	afterForces (ParticleContainer particleContainer, DomainDecompBase domainDecomp, unsigned long simstep) override
	Method afterForces will be called after forcefields have been applied no sitewise Forces can be applied here. More...

void	endStep (ParticleContainer particleContainer, DomainDecompBase domainDecomp, Domain *domain, unsigned long simstep) override
	Method endStep will be called at the end of each time step. More...

void	finish (ParticleContainer particleContainer, DomainDecompBase domainDecomp, Domain *domain) override
	Method finish will be called at the end of the simulation. More...

std::string	getPluginName () override
	return the name of the plugin More...

uint64_t	getnNumMoleculesDeleted (DomainDecompBase *domainDecomposition)

uint64_t	getnNumMoleculesDeleted2 (DomainDecompBase *domainDecomposition)

uint8_t	getMovingDirection ()

double	getTransitionPlanePosY ()

void	prepare_start (DomainDecompBase domainDecomp, ParticleContainer particleContainer, double cutoffRadius)

void	init_positionMap (ParticleContainer *particleContainer)

void	preForce_action (ParticleContainer *particleContainer, double cutoffRadius)

void	postForce_action (ParticleContainer particleContainer, DomainDecompBase domainDecomposition)

uint32_t	getFeedRateTargetComponentID ()

void	IncrementInsertedMoleculesLocal ()

void	IncrementDeletedMoleculesLocal ()

void	IncrementChangedToMoleculesLocal ()

void	IncrementChangedFromMoleculesLocal ()

void	StoreDensity (const double &dVal)

void	StoreValuesCV (const double &dDensity, const double &dVolume)

void	setActualFeedrate (const double &feed_actual)

void	setInitFeedrate (const double &feed_init)

double	getInvDensityArea ()

Public Member Functions inherited from PluginBase
	PluginBase ()
	Subclasses should use their constructur to pass parameters (e.g. filenames)

virtual void	registerCallbacks (std::map< std::string, FunctionWrapper > &callbackMap)

virtual void	accessAllCallbacks (const std::map< std::string, FunctionWrapper > &callbackMap)

Static Public Member Functions
static PluginBase *	createInstance ()

Member Function Documentation

◆ afterForces()

void MettDeamon::afterForces	(	ParticleContainer *	particleContainer,
		DomainDecompBase *	domainDecomp,
		unsigned long	simstep
	)

overridevirtual

Method afterForces will be called after forcefields have been applied no sitewise Forces can be applied here.

Reimplemented from PluginBase.

◆ beforeEventNewTimestep()

void MettDeamon::beforeEventNewTimestep	(	ParticleContainer *	particleContainer,
		DomainDecompBase *	domainDecomp,
		unsigned long	simstep
	)

overridevirtual

Method will be called first thing in a new timestep.

Reimplemented from PluginBase.

◆ beforeForces()

void MettDeamon::beforeForces	(	ParticleContainer *	particleContainer,
		DomainDecompBase *	domainDecomp,
		unsigned long	simstep
	)

overridevirtual

Method beforeForces will be called before forcefields have been applied no alterations w.r.t. Forces shall be made here.

Reimplemented from PluginBase.

◆ endStep()

void MettDeamon::endStep	(	ParticleContainer *	particleContainer,
		DomainDecompBase *	domainDecomp,
		Domain *	domain,
		unsigned long	simstep
	)

inlineoverridevirtual

Method endStep will be called at the end of each time step.

This method will be called every time step passing the simstep as an additional parameter. It can be used e.g. to write per time step data to a file or perform additional computations.

Parameters

particleContainer	particle container storing the (local) molecules
domainDecomp	domain decomposition in use
domain

Implements PluginBase.

◆ finish()

void MettDeamon::finish	(	ParticleContainer *	particleContainer,
		DomainDecompBase *	domainDecomp,
		Domain *	domain
	)

inlineoverridevirtual

Method finish will be called at the end of the simulation.

This method will be called once at the end of the simulation. It can be used e.g. to closing output files or writing final statistics.

Parameters

particleContainer	particle container storing the (local) molecules
domainDecomp	domain decomposition in use
domain

Implements PluginBase.

◆ getPluginName()

std::string MettDeamon::getPluginName ( )

inlineoverridevirtual

return the name of the plugin

Implements PluginBase.

◆ init()

void MettDeamon::init	(	ParticleContainer *	particleContainer,
		DomainDecompBase *	domainDecomp,
		Domain *	domain
	)

overridevirtual

Method init will be called at the begin of the simulation.

This method will be called once at the begin of the simulation just right before the main time step loop. It can be used e.g. to open output files or initialize statistics.

Parameters

particleContainer	particle container storing the (local) molecules
domainDecomp	domain decomposition in use
domain

Implements PluginBase.

◆ readXML()

void MettDeamon::readXML ( XMLfileUnits & xmlconfig )

overridevirtual

Read in XML configuration for MettDeamon and all its included objects.

The following XML object structure is handled by this method:

<plugin name="MettDeamon">
    <control>
        <updatefreq>INT</updatefreq>                <!-- time span in which deleted particles are counted to determine feed rate -->
        <logfreqfeed>INT</logfreqfeed>             <!-- frequency with that the feed rate is logged -->
        <logfreqreleased>INT</logfreqreleased>     <!-- frequency with that velocity vectors of released particles are logged -->
        <writefreq>INT</writefreq>                <!-- write frequency of restart info (checkpoint) -->
        <numvals>INT</numvals>                       <!-- number of values collected to calculate an average feed rate -->
        <feed>
            <init>FLOAT</init>           <!-- initial feed rate  -->
            <direction>INT</direction>   <!-- 0: left --> right | 1: left <-- right  -->
            <method>INT</method>         <!-- feed rate method 1:count deleted particles | 4: fix rate -->
            <targetID>INT</targetID>     <!-- component ID of particles feed rate determined from -->
            <target>FLOAT</target>       <!-- target value for feed rate, if method==4 -->
            <release_velo>
                <method>INT</method>           <!-- choose method for release velocity -->
                <fix_value>FLOAT</fix_value>   <!-- velocity with that particles are released from reservoir -->
            </release_velo>
        </feed>
        <z2method>1</z2method>                 <!-- choose zone2 method, 1:reset all i.e. also quaternion | 2:reset only y position od particles
        <manipfree> <ymin>50</ymin> <ymax>100</ymax> </manipfree>   <!-- range that is not affected with any manipulations -->
    </control>
    <reservoir update="1">   <!-- update="1": Update Reservoir's data structure before inserting new particles. This is mandatory when using kd-decomposition
        <file type="binary">
            <header>../../liq/run12/cp_binary-0.restart.header.xml</header>   <!-- checkpoint header file used for reservoir -->
            <data>../../liq/run12/cp_binary-0.restart.dat</data>              <!-- checkpoint data file used for reservoir -->
        </file>
        <binwidth>FLOAT</binwidth>         <!-- subdivision of reservoir phase into bins, overall reservoir width = 2*binwidth -->
        <ins_percent>FLOAT</ins_percent>   <!-- only the fraction ins_percent=FLOAT of reservoir particles will be inserted -->
    </reservoir>
    <restart>
        <binindex>INT</binindex>   <!-- index of last inserted (actual) reservoir bin  -->
        <deltaY>FLOAT</deltaY>     <!-- last inserted (actual) reservoir bin was moved forward already by deltaY=FLOAT -->
    </restart>
 
    <changes>
        <change> <from>INT</from> <to>INT</to> </change>   <!-- change component ID of reservoir particles from (moving) INT to (freeze) INT -->
    </changes>
</plugin>

Implements PluginBase.

◆ siteWiseForces()

void MettDeamon::siteWiseForces	(	ParticleContainer *	particleContainer,
		DomainDecompBase *	domainDecomp,
		unsigned long	simstep
	)

inlineoverridevirtual

Method siteWiseForces will be called before forcefields have been applied alterations to sitewise forces and fullMolecule forces can be made here.

Reimplemented from PluginBase.

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

src/plugins/NEMD/MettDeamon.h
src/plugins/NEMD/MettDeamon.cpp

Public Member Functions

Static Public Member Functions

Member Function Documentation

◆ afterForces()

◆ beforeEventNewTimestep()

◆ beforeForces()

◆ endStep()

◆ finish()

◆ getPluginName()

◆ init()

◆ readXML()

◆ siteWiseForces()