OpenMD  2.5
Molecular Dynamics in the Open
OpenMD::PotDiff Class Reference

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

#include <PotDiff.hpp>

Inheritance diagram for OpenMD::PotDiff:
OpenMD::StaticAnalyser

Public Member Functions

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

Private Member Functions

void writeDiff ()
 Write the data. More...
 

Private Attributes

SnapshotcurrentSnapshot_
 pointer to current Snapshot More...
 
std::vector< RealType > diff_
 computed potential energy differences More...
 
std::vector< RealType > times_
 times pulled from the frame data More...
 
Accumulator data_
 
std::string selectionScript_
 selection script for StuntDouble objects to remove charge More...
 
SelectionManager seleMan_
 persistent SelectionManager More...
 
SelectionEvaluator evaluator_
 persistent SelectionEvaluator More...
 
std::vector< bool > selectionWasFlucQ_
 

Additional Inherited Members

- Protected Member Functions inherited from OpenMD::StaticAnalyser
virtual void writeOutput ()
 
virtual void writeData (ostream &os, OutputData *dat, unsigned int bin)
 
virtual void writeErrorBars (ostream &os, OutputData *dat, unsigned int bin)
 
OutputDatabeginOutputData (vector< OutputData *>::iterator &i)
 
OutputDatanextOutputData (vector< OutputData *>::iterator &i)
 
- Protected Attributes inherited from OpenMD::StaticAnalyser
SimInfoinfo_
 
std::string dumpFilename_
 
std::string outputFilename_
 
int step_
 
std::string analysisType_
 
std::string paramString_
 
unsigned int nBins_
 
OutputDatacounts_
 
vector< OutputData * > data_
 

Detailed Description

Potential Energy differences with charges turned off.

Definition at line 59 of file PotDiff.hpp.

Constructor & Destructor Documentation

◆ PotDiff()

Member Function Documentation

◆ process()

◆ writeDiff()

Member Data Documentation

◆ currentSnapshot_

Snapshot* OpenMD::PotDiff::currentSnapshot_
private

pointer to current Snapshot

Definition at line 70 of file PotDiff.hpp.

Referenced by process().

◆ data_

Accumulator OpenMD::PotDiff::data_
private

Definition at line 75 of file PotDiff.hpp.

Referenced by process(), and writeDiff().

◆ diff_

std::vector<RealType> OpenMD::PotDiff::diff_
private

computed potential energy differences

Definition at line 72 of file PotDiff.hpp.

Referenced by process(), and writeDiff().

◆ evaluator_

SelectionEvaluator OpenMD::PotDiff::evaluator_
private

persistent SelectionEvaluator

Definition at line 81 of file PotDiff.hpp.

Referenced by PotDiff(), and process().

◆ selectionScript_

std::string OpenMD::PotDiff::selectionScript_
private

selection script for StuntDouble objects to remove charge

Definition at line 77 of file PotDiff.hpp.

Referenced by writeDiff().

◆ selectionWasFlucQ_

std::vector<bool> OpenMD::PotDiff::selectionWasFlucQ_
private

Definition at line 82 of file PotDiff.hpp.

Referenced by PotDiff(), and process().

◆ seleMan_

SelectionManager OpenMD::PotDiff::seleMan_
private

persistent SelectionManager

Definition at line 79 of file PotDiff.hpp.

Referenced by PotDiff(), and process().

◆ times_

std::vector<RealType> OpenMD::PotDiff::times_
private

times pulled from the frame data

Definition at line 74 of file PotDiff.hpp.

Referenced by process(), and writeDiff().


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