Inheritance diagram for RegionSampling:

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	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...

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

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

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

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

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 ()

Protected Member Functions
void	addRegion (SampleRegion *region)

int	getNumRegions ()

SampleRegion *	getSampleRegion (unsigned short nRegionID)

void	doSampling (Molecule mol, DomainDecompBase domainDecomp, unsigned long simstep)

void	writeData (DomainDecompBase *domainDecomp, unsigned long simstep)

void	prepareRegionSubdivisions ()

Member Function Documentation

◆ afterForces()

void RegionSampling::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.

◆ endStep()

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

overridevirtual

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 RegionSampling::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 RegionSampling::getPluginName ( )

inlineoverridevirtual

return the name of the plugin

Implements PluginBase.

◆ getShortName()

std::string RegionSampling::getShortName ( )

inlineoverridevirtual

Implements ControlInstance.

◆ init()

void RegionSampling::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 RegionSampling::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="RegionSampling">
    <region>
        <coords>   <!-- lc and uc: lower and upper corner of cuboid sampling region -->
            <lcx>FLOAT</lcx> <lcy refcoordsID="0">FLOAT</lcy> <lcz>FLOAT</lcz>
            <ucx>FLOAT</ucx> <ucy refcoordsID="0">FLOAT</ucy> <ucz>FLOAT</ucz>
        </coords>
 
        <sampling type="profiles">   <!-- Sampling profiles of various scalar and vector quantities, e.g. temperature, density, force, hydrodynamic velocity -->
            <control>
                <start>INT</start>           <!-- start time step -->
                <frequency>INT</frequency>   <!-- frequency of writing profiles -->
                <stop>INT</stop>             <!-- stop time step -->
            </control>
            <subdivision type="width">       <!-- type="number | width" => subdivision of region into bins -->
                <width>FLOAT</width>         <!-- bin width -->
                <number>INT</number>         <!-- number of bins -->
            </subdivision>
        </sampling>
 
        <sampling type="VDF" single_component="1">                <!-- Sampling of velocity distribution functions (VDF); Do not differ between components, if single_component is 1-->
            <control>
                <start>INT</start>           <!-- start time step -->
                <frequency>INT</frequency>   <!-- frequency of writing profiles -->
                <stop>INT</stop>             <!-- stop time step -->
            </control>
            <subdivision type="width">       <!-- type="number | width" => subdivision of region into bins -->
                <width>FLOAT</width>         <!-- bin width -->
                <number>INT</number>         <!-- number of bins -->
            </subdivision>
            <discretizations>
                <discretization cid="INT">          <!-- discretization of the velocity into discrete classes, for component cid="INT" -->
                    <numclasses>INT</numclasses>    <!-- number of velocity classes -->
                    <maxvalue>FLOAT</maxvalue>      <!-- maximum velocity that will be sampled -->
                </discretization>
            </discretizations>
        </sampling>
 
        <sampling type="fieldYR">             <!-- Sampling of a density field \rho(y,r) in cylinder shells, depending on a Cartesian coordinate y and radius r -->
            <outputfile type="binary">        <!-- type="ASCII | binary" of output files -->
                <prefix>STRING</prefix>       <!-- file prefix of output files -->
            </outputfile>
            <control>
                <start>INT</start>           <!-- start time step -->
                <frequency>INT</frequency>   <!-- frequency of writing profiles -->
                <stop>INT</stop>             <!-- stop time step -->
            </control>
            <subdivision dim="y" type="width">   <!-- dim="y": subdivision of region into bins (y axis), type="number | width" -->
                <width>FLOAT</width>             <!-- bin width -->
                <number>INT</number>             <!-- number of bins -->
            </subdivision>
            <subdivision dim="r" type="width">   <!-- dim="r": subdivision of region into cylinder shells around y axis, type="number | width" -->
                <width>FLOAT</width>             <!-- width of the inner most shell, width of outer shells will be calculated such that the shell volume is const. -->
                <number>INT</number>             <!-- number of shells -->
            </subdivision>
        </sampling>
    </region>
 
    <region>
        ...
    </region>
</plugin>

Implements PluginBase.

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

src/plugins/NEMD/RegionSampling.h
src/plugins/NEMD/RegionSampling.cpp

Public Member Functions

Static Public Member Functions

Protected Member Functions

Member Function Documentation

◆ afterForces()

◆ endStep()

◆ finish()

◆ getPluginName()

◆ getShortName()

◆ init()

◆ readXML()