OpenMD 3.0
Molecular Dynamics in the Open
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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
SimInfoinfo_ {nullptr}
 
std::string dumpFilename_
 
int step_
 
unsigned int nBins_
 
std::string outputFilename_
 
std::string analysisType_
 
std::string paramString_
 
std::vector< OutputDatadata_
 
std::vector< AtomType * > outputTypes_
 

Detailed Description

Potential Energy differences with charges turned off.

Definition at line 62 of file PotDiff.hpp.

Constructor & Destructor Documentation

◆ PotDiff()

Member Function Documentation

◆ process()


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