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

#include <pAngle.hpp>

Inheritance diagram for OpenMD::pAngle:
OpenMD::StaticAnalyser

Public Member Functions

 pAngle (SimInfo *info, const string &filename, const string &sele1, int nzbins)
 
 pAngle (SimInfo *info, const string &filename, const string &sele1, const string &sele2, int nzbins)
 
 pAngle (SimInfo *info, const string &filename, const string &sele, const int seleOffset, int nzbins)
 
 pAngle (SimInfo *info, const string &filename, const string &sele, const int seleOffset, const int seleOffset2, int nzbins)
 
int getNThetaBins ()
 
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

void processHistogram ()
 
void writeProbs ()
 

Private Attributes

SnapshotcurrentSnapshot_
 
bool doVect_
 
bool doOffset_
 
bool doOffset2_
 
string selectionScript1_
 
string selectionScript2_
 
SelectionManager seleMan1_
 
SelectionManager seleMan2_
 
SelectionEvaluator evaluator1_
 
SelectionEvaluator evaluator2_
 
int seleOffset_
 
int seleOffset2_
 
int nProcessed_
 
int nThetaBins_
 
vector< int > count_
 
vector< RealType > histogram_
 

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

Definition at line 54 of file pAngle.hpp.

Constructor & Destructor Documentation

◆ pAngle() [1/4]

◆ pAngle() [2/4]

◆ pAngle() [3/4]

OpenMD::pAngle::pAngle ( SimInfo info,
const string &  filename,
const string &  sele,
const int  seleOffset,
int  nzbins 
)

◆ pAngle() [4/4]

OpenMD::pAngle::pAngle ( SimInfo info,
const string &  filename,
const string &  sele,
const int  seleOffset,
const int  seleOffset2,
int  nzbins 
)

Member Function Documentation

◆ getNThetaBins()

int OpenMD::pAngle::getNThetaBins ( )
inline

Definition at line 67 of file pAngle.hpp.

◆ process()

◆ processHistogram()

void OpenMD::pAngle::processHistogram ( )
private

Definition at line 279 of file pAngle.cpp.

References count_, and histogram_.

Referenced by process().

◆ writeProbs()

void OpenMD::pAngle::writeProbs ( )
private

Member Data Documentation

◆ count_

vector<int> OpenMD::pAngle::count_
private

Definition at line 94 of file pAngle.hpp.

Referenced by pAngle(), process(), and processHistogram().

◆ currentSnapshot_

Snapshot* OpenMD::pAngle::currentSnapshot_
private

Definition at line 78 of file pAngle.hpp.

Referenced by process().

◆ doOffset2_

bool OpenMD::pAngle::doOffset2_
private

Definition at line 82 of file pAngle.hpp.

Referenced by process().

◆ doOffset_

bool OpenMD::pAngle::doOffset_
private

Definition at line 81 of file pAngle.hpp.

Referenced by process().

◆ doVect_

bool OpenMD::pAngle::doVect_
private

Definition at line 80 of file pAngle.hpp.

Referenced by process(), and writeProbs().

◆ evaluator1_

SelectionEvaluator OpenMD::pAngle::evaluator1_
private

Definition at line 87 of file pAngle.hpp.

Referenced by pAngle(), and process().

◆ evaluator2_

SelectionEvaluator OpenMD::pAngle::evaluator2_
private

Definition at line 88 of file pAngle.hpp.

Referenced by pAngle(), and process().

◆ histogram_

vector<RealType> OpenMD::pAngle::histogram_
private

Definition at line 95 of file pAngle.hpp.

Referenced by pAngle(), process(), processHistogram(), and writeProbs().

◆ nProcessed_

int OpenMD::pAngle::nProcessed_
private

Definition at line 92 of file pAngle.hpp.

Referenced by process(), and writeProbs().

◆ nThetaBins_

int OpenMD::pAngle::nThetaBins_
private

Definition at line 93 of file pAngle.hpp.

Referenced by pAngle(), and process().

◆ selectionScript1_

string OpenMD::pAngle::selectionScript1_
private

Definition at line 83 of file pAngle.hpp.

Referenced by writeProbs().

◆ selectionScript2_

string OpenMD::pAngle::selectionScript2_
private

Definition at line 84 of file pAngle.hpp.

Referenced by writeProbs().

◆ seleMan1_

SelectionManager OpenMD::pAngle::seleMan1_
private

Definition at line 85 of file pAngle.hpp.

Referenced by pAngle(), and process().

◆ seleMan2_

SelectionManager OpenMD::pAngle::seleMan2_
private

Definition at line 86 of file pAngle.hpp.

Referenced by pAngle(), and process().

◆ seleOffset2_

int OpenMD::pAngle::seleOffset2_
private

Definition at line 90 of file pAngle.hpp.

Referenced by process().

◆ seleOffset_

int OpenMD::pAngle::seleOffset_
private

Definition at line 89 of file pAngle.hpp.

Referenced by process().


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