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

#include <SCDOrderParameter.hpp>

Inheritance diagram for OpenMD::SCDOrderParameter:
OpenMD::StaticAnalyser

Public Member Functions

 SCDOrderParameter (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2, const std::string &sele3)
 
 SCDOrderParameter (SimInfo *info, const std::string &filename, const std::string &molname, int beginIndex, int endIndex)
 
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 writeSCD ()
 

Private Attributes

std::vector< SCDElemscdElems_
 
std::vector< RealType > scdParam_
 
SnapshotcurrentSnapshot_
 

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 71 of file SCDOrderParameter.hpp.

Constructor & Destructor Documentation

◆ SCDOrderParameter() [1/2]

OpenMD::SCDOrderParameter::SCDOrderParameter ( SimInfo info,
const std::string &  filename,
const std::string &  sele1,
const std::string &  sele2,
const std::string &  sele3 
)

◆ SCDOrderParameter() [2/2]

OpenMD::SCDOrderParameter::SCDOrderParameter ( SimInfo info,
const std::string &  filename,
const std::string &  molname,
int  beginIndex,
int  endIndex 
)

Member Function Documentation

◆ process()

◆ writeSCD()

void OpenMD::SCDOrderParameter::writeSCD ( )
private

Definition at line 209 of file SCDOrderParameter.cpp.

References OpenMD::StaticAnalyser::getOutputFileName(), scdElems_, and scdParam_.

Referenced by process().

Member Data Documentation

◆ currentSnapshot_

Snapshot* OpenMD::SCDOrderParameter::currentSnapshot_
private

Definition at line 86 of file SCDOrderParameter.hpp.

Referenced by process().

◆ scdElems_

std::vector<SCDElem> OpenMD::SCDOrderParameter::scdElems_
private

Definition at line 83 of file SCDOrderParameter.hpp.

Referenced by process(), SCDOrderParameter(), and writeSCD().

◆ scdParam_

std::vector<RealType> OpenMD::SCDOrderParameter::scdParam_
private

Definition at line 84 of file SCDOrderParameter.hpp.

Referenced by process(), SCDOrderParameter(), and writeSCD().


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