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

#include <MultipoleSum.hpp>

Inheritance diagram for OpenMD::MultipoleSum:
OpenMD::StaticAnalyser

Public Member Functions

 MultipoleSum (SimInfo *info, const std::string &filename, const std::string &sele1, RealType rmax, int nrbins)
 
- 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 process ()
 
virtual void writeOut ()
 

Private Attributes

std::size_t nRBins_
 
RealType deltaR_
 
RealType rMax_
 
std::vector< RealType > aveDlength_
 
std::vector< RealType > aveQlength_
 
std::vector< RealType > aveDcount_
 
std::vector< RealType > aveQcount_
 
std::vector< RealType > aveDproj_
 
SnapshotcurrentSnapshot_
 
std::string selectionScript1_
 
SelectionManager seleMan1_
 
SelectionEvaluator evaluator1_
 

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 50 of file MultipoleSum.hpp.

Constructor & Destructor Documentation

◆ MultipoleSum()

Member Function Documentation

◆ process()

◆ writeOut()

void OpenMD::MultipoleSum::writeOut ( )
privatevirtual

Member Data Documentation

◆ aveDcount_

std::vector<RealType> OpenMD::MultipoleSum::aveDcount_
private

Definition at line 66 of file MultipoleSum.hpp.

Referenced by MultipoleSum(), process(), and writeOut().

◆ aveDlength_

std::vector<RealType> OpenMD::MultipoleSum::aveDlength_
private

Definition at line 64 of file MultipoleSum.hpp.

Referenced by MultipoleSum(), process(), and writeOut().

◆ aveDproj_

std::vector<RealType> OpenMD::MultipoleSum::aveDproj_
private

Definition at line 68 of file MultipoleSum.hpp.

Referenced by MultipoleSum(), process(), and writeOut().

◆ aveQcount_

std::vector<RealType> OpenMD::MultipoleSum::aveQcount_
private

Definition at line 67 of file MultipoleSum.hpp.

Referenced by MultipoleSum(), process(), and writeOut().

◆ aveQlength_

std::vector<RealType> OpenMD::MultipoleSum::aveQlength_
private

Definition at line 65 of file MultipoleSum.hpp.

Referenced by MultipoleSum(), process(), and writeOut().

◆ currentSnapshot_

Snapshot* OpenMD::MultipoleSum::currentSnapshot_
private

Definition at line 70 of file MultipoleSum.hpp.

Referenced by process().

◆ deltaR_

RealType OpenMD::MultipoleSum::deltaR_
private

Definition at line 62 of file MultipoleSum.hpp.

Referenced by MultipoleSum(), process(), and writeOut().

◆ evaluator1_

SelectionEvaluator OpenMD::MultipoleSum::evaluator1_
private

Definition at line 73 of file MultipoleSum.hpp.

Referenced by MultipoleSum(), and process().

◆ nRBins_

std::size_t OpenMD::MultipoleSum::nRBins_
private

Definition at line 61 of file MultipoleSum.hpp.

Referenced by MultipoleSum(), process(), and writeOut().

◆ rMax_

RealType OpenMD::MultipoleSum::rMax_
private

Definition at line 63 of file MultipoleSum.hpp.

Referenced by MultipoleSum().

◆ selectionScript1_

std::string OpenMD::MultipoleSum::selectionScript1_
private

Definition at line 71 of file MultipoleSum.hpp.

Referenced by writeOut().

◆ seleMan1_

SelectionManager OpenMD::MultipoleSum::seleMan1_
private

Definition at line 72 of file MultipoleSum.hpp.

Referenced by MultipoleSum(), and process().


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