OpenMD::PotDiff Class Reference

Potential Energy differences with charges turned off. More...

#include <PotDiff.hpp>

Inheritance diagram for OpenMD::PotDiff:

Public Member Functions
	PotDiff (SimInfo *info, const std::string &filename, const std::string &sele)
	Default constructor.
virtual void	process ()
	Process the data.
Public Member Functions inherited from OpenMD::StaticAnalyser
	StaticAnalyser (SimInfo *info, const std::string &filename, unsigned int nbins)
void	setOutputName (const std::string &filename)
const std::string &	getOutputFileName () const
void	setStep (int step)
int	getStep () const
const std::string &	getAnalysisType () const
void	setAnalysisType (const std::string &type)
void	setParameterString (const std::string &params)

Additional Inherited Members
Protected Member Functions inherited from OpenMD::StaticAnalyser
virtual void	writeOutput ()
Protected Attributes inherited from OpenMD::StaticAnalyser
SimInfo *	info_ {nullptr}
std::string	dumpFilename_
int	step_
unsigned int	nBins_
std::string	outputFilename_
std::string	analysisType_
std::string	paramString_
std::vector< OutputData >	data_
std::vector< AtomType * >	outputTypes_

Detailed Description

Potential Energy differences with charges turned off.

Definition at line 65 of file PotDiff.hpp.

Constructor & Destructor Documentation

PotDiff()

OpenMD::PotDiff::PotDiff	(	SimInfo *	info,
		const std::string &	filename,
		const std::string &	sele )

Default constructor.

Definition at line 63 of file PotDiff.cpp.

References OpenMD::getPrefix(), and OpenMD::StuntDouble::setFlucQPos().

Member Function Documentation

process()

void OpenMD::PotDiff::process ( )

virtual

Process the data.

Implements OpenMD::StaticAnalyser.

Definition at line 112 of file PotDiff.cpp.

References OpenMD::StuntDouble::getFlucQPos(), OpenMD::DumpReader::getNFrames(), and OpenMD::StuntDouble::setFlucQPos().

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

• applications/staticProps/PotDiff.hpp
• applications/staticProps/PotDiff.cpp