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

#include <NitrileFrequencyMap.hpp>

Inheritance diagram for OpenMD::NitrileFrequencyMap:
OpenMD::StaticAnalyser

Public Member Functions

 NitrileFrequencyMap (SimInfo *info, const string &filename, const string &sele1, int nbins)
 
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

bool excludeAtomPair (int atom1, int atom2)
 
void processHistogram ()
 
void writeProbs ()
 

Private Attributes

SimInfoinfo_
 
SnapshotcurrentSnapshot_
 
string selectionScript1_
 
SelectionManager seleMan1_
 
SelectionEvaluator evaluator1_
 
int nProcessed_
 
vector< int > count_
 
vector< RealType > histogram_
 
vector< RealType > freqs_
 
map< string, RealType > frequencyMap_
 
RealType minFreq_
 
RealType maxFreq_
 
int nBins_
 
vector< vector< int > > excludesForAtom
 
Electrostaticelectrostatic_
 
Vector3d EF_
 

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 55 of file NitrileFrequencyMap.hpp.

Constructor & Destructor Documentation

◆ NitrileFrequencyMap()

Member Function Documentation

◆ excludeAtomPair()

bool OpenMD::NitrileFrequencyMap::excludeAtomPair ( int  atom1,
int  atom2 
)
private

Definition at line 144 of file NitrileFrequencyMap.cpp.

References excludesForAtom.

Referenced by process().

◆ process()

◆ processHistogram()

void OpenMD::NitrileFrequencyMap::processHistogram ( )
private

Definition at line 259 of file NitrileFrequencyMap.cpp.

References count_, and histogram_.

Referenced by process().

◆ writeProbs()

void OpenMD::NitrileFrequencyMap::writeProbs ( )
private

Member Data Documentation

◆ count_

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

Definition at line 76 of file NitrileFrequencyMap.hpp.

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

◆ currentSnapshot_

Snapshot* OpenMD::NitrileFrequencyMap::currentSnapshot_
private

Definition at line 69 of file NitrileFrequencyMap.hpp.

Referenced by process().

◆ EF_

Vector3d OpenMD::NitrileFrequencyMap::EF_
private

Definition at line 85 of file NitrileFrequencyMap.hpp.

Referenced by NitrileFrequencyMap(), and process().

◆ electrostatic_

Electrostatic* OpenMD::NitrileFrequencyMap::electrostatic_
private

Definition at line 84 of file NitrileFrequencyMap.hpp.

Referenced by NitrileFrequencyMap(), and process().

◆ evaluator1_

SelectionEvaluator OpenMD::NitrileFrequencyMap::evaluator1_
private

Definition at line 73 of file NitrileFrequencyMap.hpp.

Referenced by NitrileFrequencyMap(), and process().

◆ excludesForAtom

vector<vector<int> > OpenMD::NitrileFrequencyMap::excludesForAtom
private

Definition at line 83 of file NitrileFrequencyMap.hpp.

Referenced by excludeAtomPair(), and NitrileFrequencyMap().

◆ freqs_

vector<RealType> OpenMD::NitrileFrequencyMap::freqs_
private

Definition at line 78 of file NitrileFrequencyMap.hpp.

Referenced by NitrileFrequencyMap(), and process().

◆ frequencyMap_

map<string, RealType> OpenMD::NitrileFrequencyMap::frequencyMap_
private

Definition at line 79 of file NitrileFrequencyMap.hpp.

Referenced by NitrileFrequencyMap(), and process().

◆ histogram_

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

Definition at line 77 of file NitrileFrequencyMap.hpp.

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

◆ info_

SimInfo* OpenMD::NitrileFrequencyMap::info_
private

Definition at line 68 of file NitrileFrequencyMap.hpp.

Referenced by NitrileFrequencyMap(), and process().

◆ maxFreq_

RealType OpenMD::NitrileFrequencyMap::maxFreq_
private

Definition at line 81 of file NitrileFrequencyMap.hpp.

Referenced by NitrileFrequencyMap(), process(), and writeProbs().

◆ minFreq_

RealType OpenMD::NitrileFrequencyMap::minFreq_
private

Definition at line 80 of file NitrileFrequencyMap.hpp.

Referenced by NitrileFrequencyMap(), process(), and writeProbs().

◆ nBins_

int OpenMD::NitrileFrequencyMap::nBins_
private

Definition at line 82 of file NitrileFrequencyMap.hpp.

Referenced by NitrileFrequencyMap(), and process().

◆ nProcessed_

int OpenMD::NitrileFrequencyMap::nProcessed_
private

Definition at line 75 of file NitrileFrequencyMap.hpp.

Referenced by process(), and writeProbs().

◆ selectionScript1_

string OpenMD::NitrileFrequencyMap::selectionScript1_
private

Definition at line 71 of file NitrileFrequencyMap.hpp.

Referenced by writeProbs().

◆ seleMan1_

SelectionManager OpenMD::NitrileFrequencyMap::seleMan1_
private

Definition at line 72 of file NitrileFrequencyMap.hpp.

Referenced by NitrileFrequencyMap(), and process().


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