OpenMD 3.1
Molecular Dynamics in the Open
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Public Member Functions | List of all members
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 62 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 60 of file PotDiff.cpp.

References OpenMD::SelectionManager::beginSelected(), OpenMD::SimInfo::getAtomStorageLayout(), OpenMD::getPrefix(), OpenMD::SimInfo::getSnapshotManager(), OpenMD::SelectionManager::nextSelected(), OpenMD::SimInfo::setAtomStorageLayout(), OpenMD::StuntDouble::setFlucQPos(), and OpenMD::SimInfo::setSnapshotManager().

Member Function Documentation

◆ process()

void OpenMD::PotDiff::process ( )
virtual

Process the data.

Implements OpenMD::StaticAnalyser.

Definition at line 109 of file PotDiff.cpp.

References OpenMD::Accumulator::add(), OpenMD::SelectionManager::beginSelected(), OpenMD::Snapshot::clearDerivedProperties(), OpenMD::SnapshotManager::getCurrentSnapshot(), OpenMD::StuntDouble::getFlucQPos(), OpenMD::DumpReader::getNFrames(), OpenMD::SimInfo::getSnapshotManager(), OpenMD::SelectionEvaluator::isDynamic(), OpenMD::SelectionManager::nextSelected(), and OpenMD::StuntDouble::setFlucQPos().

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