ResultWriter Class Reference

Writes thermodynamic properties to a file. More...

#include <ResultWriter.h>

Inheritance diagram for ResultWriter:

Public Member Functions
virtual void	readXML (XMLfileUnits &xmlconfig)
	Read in XML configuration for ResultWriter and all its included objects. More...
void	init (ParticleContainer *particleContainer, DomainDecompBase *domainDecomp, Domain *domain)
	Method init will be called at the begin of the simulation. More...
void	endStep (ParticleContainer *particleContainer, DomainDecompBase *domainDecomp, Domain *domain, unsigned long simstep)
	Method endStep will be called at the end of each time step. More...
void	finish (ParticleContainer *particleContainer, DomainDecompBase *domainDecomp, Domain *domain)
	Method finish will be called at the end of the simulation. More...
std::string	getPluginName ()
	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	afterForces (ParticleContainer *particleContainer, DomainDecompBase *domainDecomp, unsigned long simstep)
	Method afterForces will be called after forcefields have been applied no sitewise Forces can be applied 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 ()

Detailed Description

Writes thermodynamic properties to a file.

Writes the current value and the average over a specified number of time steps of values to a file with the file extension '.res'. The following values are written to the file:

• Simulation time step
• time since the simulation started (dimensionless)
• Average potential Energy
• Pressure
• BetaTrans
• BetaRot

Member Function Documentation

endStep()

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

virtual

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

virtual

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 ResultWriter::getPluginName ( )

inlinevirtual

return the name of the plugin

Implements PluginBase.

init()

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

virtual

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 ResultWriter::readXML ( XMLfileUnits &  xmlconfig )

virtual

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

The following xml object structure is handled by this method:

<outputplugin name="ResultWriter">
   <writefrequency>INTEGER</writefrequency>                <!-- Frequency in which the output is written; Default: 1 -->
   <outputprefix>STRING</outputprefix>                     <!-- Prefix of the output file; Default: "results" -->
   <accumulation_steps>INTEGER</accumulation_steps>        <!-- Result is accumulated over the specified steps; Default: 1000 -->
   <writeprecision>UINTEGER</writeprecision>               <!-- Precision of output can be set here; Default: 5 -->
</outputplugin>

Implements PluginBase.

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

• src/io/ResultWriter.h
• src/io/ResultWriter.cpp