OpenMD  2.5
Molecular Dynamics in the Open
OpenMD::P2OrderParameter Class Reference

#include <P2OrderParameter.hpp>

Inheritance diagram for OpenMD::P2OrderParameter:
OpenMD::StaticAnalyser

Classes

struct  OrderParam
 

Public Member Functions

 P2OrderParameter (SimInfo *info, const string &filename, const string &sele1)
 
 P2OrderParameter (SimInfo *info, const string &filename, const string &sele1, const string &sele2)
 
 P2OrderParameter (SimInfo *info, const string &filename, const string &sele1, const int seleOffset)
 
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 writeP2 ()
 

Private Attributes

SnapshotcurrentSnapshot_
 
bool doVect_
 
bool doOffset_
 
string selectionScript1_
 
string selectionScript2_
 
SelectionManager seleMan1_
 
SelectionManager seleMan2_
 
SelectionEvaluator evaluator1_
 
SelectionEvaluator evaluator2_
 
int seleOffset_
 
vector< OrderParamorderParams_
 

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 51 of file P2OrderParameter.hpp.

Constructor & Destructor Documentation

◆ P2OrderParameter() [1/3]

OpenMD::P2OrderParameter::P2OrderParameter ( SimInfo info,
const string &  filename,
const string &  sele1 
)

◆ P2OrderParameter() [2/3]

OpenMD::P2OrderParameter::P2OrderParameter ( SimInfo info,
const string &  filename,
const string &  sele1,
const string &  sele2 
)

◆ P2OrderParameter() [3/3]

OpenMD::P2OrderParameter::P2OrderParameter ( SimInfo info,
const string &  filename,
const string &  sele1,
const int  seleOffset 
)

Member Function Documentation

◆ process()

void OpenMD::P2OrderParameter::process ( )
virtual

Implements OpenMD::StaticAnalyser.

Definition at line 86 of file P2OrderParameter.cpp.

References OpenMD::P2OrderParameter::OrderParam::angle, OpenMD::SelectionManager::beginSelected(), currentSnapshot_, OpenMD::SquareMatrix< RealType, 3 >::diagonalize(), OpenMD::P2OrderParameter::OrderParam::director, doOffset_, OpenMD::dot(), doVect_, OpenMD::StaticAnalyser::dumpFilename_, errorStruct::errMsg, OpenMD::SelectionEvaluator::evaluate(), evaluator1_, evaluator2_, OpenMD::StuntDouble::getA(), OpenMD::RectMatrix< Real, Row, Col >::getColumn(), OpenMD::SnapshotManager::getCurrentSnapshot(), OpenMD::StuntDouble::getGlobalIndex(), OpenMD::SimInfo::getIOIndexToIntegrableObject(), OpenMD::DumpReader::getNFrames(), OpenMD::StuntDouble::getPos(), OpenMD::SelectionManager::getSelectionCount(), OpenMD::SimInfo::getSimParams(), OpenMD::SimInfo::getSnapshotManager(), OpenMD::SquareMatrix< RealType, 3 >::identity(), OpenMD::StaticAnalyser::info_, OpenMD::StuntDouble::isDirectional(), errorStruct::isFatal, OpenMD::Vector< Real, Dim >::negate(), OpenMD::SelectionManager::nextSelected(), OpenMD::Vector< Real, Dim >::normalize(), OPENMD_ERROR, OPENMD_INFO, orderParams_, OpenMD::outProduct(), OpenMD::P2OrderParameter::OrderParam::p2, painCave, OpenMD::Constants::PI, OpenMD::DumpReader::readFrame(), seleMan1_, seleMan2_, seleOffset_, OpenMD::SelectionManager::setSelectionSet(), errorStruct::severity, simError(), OpenMD::StaticAnalyser::step_, OpenMD::SquareMatrix3< Real >::transpose(), OpenMD::V3Z, OpenMD::Snapshot::wrapVector(), and writeP2().

◆ writeP2()

void OpenMD::P2OrderParameter::writeP2 ( )
private

Member Data Documentation

◆ currentSnapshot_

Snapshot* OpenMD::P2OrderParameter::currentSnapshot_
private

Definition at line 71 of file P2OrderParameter.hpp.

Referenced by process().

◆ doOffset_

bool OpenMD::P2OrderParameter::doOffset_
private

Definition at line 74 of file P2OrderParameter.hpp.

Referenced by process().

◆ doVect_

bool OpenMD::P2OrderParameter::doVect_
private

Definition at line 73 of file P2OrderParameter.hpp.

Referenced by process(), and writeP2().

◆ evaluator1_

SelectionEvaluator OpenMD::P2OrderParameter::evaluator1_
private

Definition at line 79 of file P2OrderParameter.hpp.

Referenced by P2OrderParameter(), and process().

◆ evaluator2_

SelectionEvaluator OpenMD::P2OrderParameter::evaluator2_
private

Definition at line 80 of file P2OrderParameter.hpp.

Referenced by P2OrderParameter(), and process().

◆ orderParams_

vector<OrderParam> OpenMD::P2OrderParameter::orderParams_
private

Definition at line 83 of file P2OrderParameter.hpp.

Referenced by process(), and writeP2().

◆ selectionScript1_

string OpenMD::P2OrderParameter::selectionScript1_
private

Definition at line 75 of file P2OrderParameter.hpp.

Referenced by writeP2().

◆ selectionScript2_

string OpenMD::P2OrderParameter::selectionScript2_
private

Definition at line 76 of file P2OrderParameter.hpp.

Referenced by writeP2().

◆ seleMan1_

SelectionManager OpenMD::P2OrderParameter::seleMan1_
private

Definition at line 77 of file P2OrderParameter.hpp.

Referenced by process().

◆ seleMan2_

SelectionManager OpenMD::P2OrderParameter::seleMan2_
private

Definition at line 78 of file P2OrderParameter.hpp.

Referenced by process().

◆ seleOffset_

int OpenMD::P2OrderParameter::seleOffset_
private

Definition at line 81 of file P2OrderParameter.hpp.

Referenced by process().


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