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

BondAngleDistribution. More...

#include <BondAngleDistribution.hpp>

Inheritance diagram for OpenMD::BondAngleDistribution:
OpenMD::StaticAnalyser

Public Member Functions

 BondAngleDistribution (SimInfo *info, const std::string &filename, const std::string &sele, double rCut, int nbins)
 
virtual ~BondAngleDistribution ()
 
virtual void process ()
 
- 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

virtual void initializeHistogram ()
 
void writeBondAngleDistribution ()
 

Private Attributes

SnapshotcurrentSnapshot_
 
std::string selectionScript_
 
SelectionManager seleMan_
 
SelectionEvaluator evaluator_
 
RealType rCut_
 
int frameCounter_
 
int nBins_
 
RealType deltaTheta_
 
std::vector< int > ThetaCount_
 
std::vector< int > histogram_
 
int nTotBonds_
 

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

BondAngleDistribution.

Comptes bond angle distribution for nearest neighbors. BondAngleDistribution

Definition at line 63 of file BondAngleDistribution.hpp.

Constructor & Destructor Documentation

◆ BondAngleDistribution()

◆ ~BondAngleDistribution()

OpenMD::BondAngleDistribution::~BondAngleDistribution ( )
virtual

Definition at line 88 of file BondAngleDistribution.cpp.

References histogram_.

Member Function Documentation

◆ initializeHistogram()

void OpenMD::BondAngleDistribution::initializeHistogram ( )
privatevirtual

Definition at line 92 of file BondAngleDistribution.cpp.

References histogram_, and nBins_.

◆ process()

◆ writeBondAngleDistribution()

Member Data Documentation

◆ currentSnapshot_

Snapshot* OpenMD::BondAngleDistribution::currentSnapshot_
private

Definition at line 76 of file BondAngleDistribution.hpp.

Referenced by process().

◆ deltaTheta_

RealType OpenMD::BondAngleDistribution::deltaTheta_
private

◆ evaluator_

SelectionEvaluator OpenMD::BondAngleDistribution::evaluator_
private

Definition at line 79 of file BondAngleDistribution.hpp.

Referenced by BondAngleDistribution(), and process().

◆ frameCounter_

int OpenMD::BondAngleDistribution::frameCounter_
private

Definition at line 82 of file BondAngleDistribution.hpp.

Referenced by process(), and writeBondAngleDistribution().

◆ histogram_

std::vector<int> OpenMD::BondAngleDistribution::histogram_
private

◆ nBins_

int OpenMD::BondAngleDistribution::nBins_
private

◆ nTotBonds_

int OpenMD::BondAngleDistribution::nTotBonds_
private

Definition at line 89 of file BondAngleDistribution.hpp.

Referenced by process(), and writeBondAngleDistribution().

◆ rCut_

RealType OpenMD::BondAngleDistribution::rCut_
private

Definition at line 81 of file BondAngleDistribution.hpp.

Referenced by BondAngleDistribution(), and process().

◆ selectionScript_

std::string OpenMD::BondAngleDistribution::selectionScript_
private

Definition at line 77 of file BondAngleDistribution.hpp.

Referenced by writeBondAngleDistribution().

◆ seleMan_

SelectionManager OpenMD::BondAngleDistribution::seleMan_
private

Definition at line 78 of file BondAngleDistribution.hpp.

Referenced by BondAngleDistribution(), and process().

◆ ThetaCount_

std::vector<int> OpenMD::BondAngleDistribution::ThetaCount_
private

Definition at line 87 of file BondAngleDistribution.hpp.


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