Inheritance diagram for DistControl:

Public Member Functions
std::string	getShortName () override

void	readXML (XMLfileUnits &xmlconfig) override
	Read in XML configuration for DistControl 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...

void	SetSubdivision (const uint32_t &numBins)

void	SetSubdivision (const double &dBinWidth)

void	PrepareSubdivision ()

void	PrepareDataStructures ()

void	InitPositions (const double &dInterfaceMidLeft, const double &dInterfaceMidRight)

double	GetInterfaceMidLeft ()

double	GetInterfaceMidRight ()

unsigned int	GetUpdateFreq ()

unsigned int	GetWriteFreqProfiles ()

void	Init (ParticleContainer *particleContainer)

void	WriteHeader ()

void	WriteData (const uint64_t &simstep)

void	WriteDataProfiles (const uint64_t &simstep)

void	SampleProfiles (Molecule *mol)

void	UpdatePositionsInit (ParticleContainer *particleContainer)

void	UpdatePositions (const uint64_t &simstep)

void	registerObserver (ObserverBase *observer) override

void	unregisterObserver (ObserverBase *observer) override

void	informObserver () override

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

inlineoverridevirtual

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

Reimplemented from PluginBase.

◆ beforeEventNewTimestep()

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

inlineoverridevirtual

Method will be called first thing in a new timestep.

Reimplemented from PluginBase.

◆ beforeForces()

void DistControl::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 DistControl::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 DistControl::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 DistControl::getPluginName ( )

inlineoverridevirtual

return the name of the plugin

Implements PluginBase.

◆ getShortName()

std::string DistControl::getShortName ( )

inlineoverridevirtual

Implements ControlInstance.

◆ informObserver()

void DistControl::informObserver ( )

overridevirtual

Implements SubjectBase.

◆ init()

void DistControl::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 DistControl::readXML ( XMLfileUnits & xmlconfig )

overridevirtual

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

The following XML object structure is handled by this method:

<plugin name="DistControl">
   <control>
       <update>5000</update>   <!-- update frequency -->
   </control>
   <filenames>
       <control>DistControl.dat</control>         <!-- log file of updated positions -->
       <profiles>DistControlProfiles</profiles>   <!-- file prefix for density profiles to determine interface position(s) -->
   </filenames>
   <subdivision type="width">   <!-- type="number|width" for subdivision of domain into bins for density profile sampling -->
       <width>FLOAT</width>     <!-- bin width -->
       <number>1</number>       <!-- number of bins -->
   </subdivision>
   <init type="startconfig">    <!-- type="startconfig|values|file" for init positions-->
       <values> <left>FLOAT</left> <right>FLOAT</right> </values>   <!-- specify init values for left and right interface -->
       <file>../path/to/file/DistControl.dat</file>                 <!-- read values from specified file -->
       <simstep>INT</simstep>                                       <!-- read from file in line simstep=INT -->
   </init>
   <method type="denderiv">   <!-- type="density"|denderiv" method to determine interface positions-->
       <componentID>INT</componentID>                            <!-- target component, 0:all components -->
       <neighbourvals algorithm="smooth">INT</neighbourvals>     <!-- neighbour values used to smooth the profile -->
       <neighbourvals algorithm="derivate">INT</neighbourvals>   <!-- neighbour values used to calculate derivation profile by linear regression -->
       <density>FLOAT</density>                                  <!-- vapor density to identify vapor phase -->
   </method>
</plugin>

Implements PluginBase.

◆ registerObserver()

void DistControl::registerObserver ( ObserverBase * observer )

overridevirtual

Implements SubjectBase.

◆ siteWiseForces()

void DistControl::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.

◆ unregisterObserver()

void DistControl::unregisterObserver ( ObserverBase * observer )

overridevirtual

Implements SubjectBase.

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

src/plugins/NEMD/DistControl.h
src/plugins/NEMD/DistControl.cpp

Public Member Functions

Static Public Member Functions

Member Function Documentation

◆ afterForces()

◆ beforeEventNewTimestep()

◆ beforeForces()

◆ endStep()

◆ finish()

◆ getPluginName()

◆ getShortName()

◆ informObserver()

◆ init()

◆ readXML()

◆ registerObserver()

◆ siteWiseForces()

◆ unregisterObserver()