votca 2025.1-dev
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votca::xtp::IAnalyze Class Referencefinal

#include <ianalyze.h>

Inheritance diagram for votca::xtp::IAnalyze:
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Collaboration diagram for votca::xtp::IAnalyze:
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Public Member Functions

std::string Identify () const
 Calculator name.
bool WriteToStateFile () const
Public Member Functions inherited from votca::xtp::QMCalculator
 QMCalculator ()=default
 ~QMCalculator () override=default
std::string Package () const final
 Package name.
bool EvaluateFrame (Topology &top)
void Initialize (const tools::Property &opt) final
 Initializes a calculator from an XML file with options.
Public Member Functions inherited from votca::tools::Calculator
 Calculator ()=default
virtual ~Calculator ()=default
void setnThreads (Index nThreads)
 Sets number of threads to use.

Protected Member Functions

void ParseOptions (const tools::Property &user_options)
bool Evaluate (Topology &top)

Private Member Functions

void IHist (Topology &top, QMStateType state)
void IRdependence (Topology &top, QMStateType state)

Private Attributes

double resolution_logJ2_
std::vector< QMStateType > states_
double resolution_spatial_
std::vector< QMPair::PairType > pairtype_
bool do_pairtype_ = false
bool do_IRdependence_ = false

Additional Inherited Members

Protected Attributes inherited from votca::tools::Calculator
Index nThreads_
bool maverick_

Detailed Description

Definition at line 32 of file ianalyze.h.

Member Function Documentation

◆ Evaluate()

bool votca::xtp::IAnalyze::Evaluate ( Topology & top)
protectedvirtual

Implements votca::xtp::QMCalculator.

Definition at line 62 of file ianalyze.cc.

◆ Identify()

std::string votca::xtp::IAnalyze::Identify ( ) const
inlinevirtual

Calculator name.

This name is used to register a calculator in a Factory It the name of the XML file with the default calculator options stored in VOTCASHARE

Returns
calculator name

Implements votca::xtp::QMCalculator.

Definition at line 34 of file ianalyze.h.

◆ IHist()

void votca::xtp::IAnalyze::IHist ( Topology & top,
QMStateType state )
private

Definition at line 96 of file ianalyze.cc.

◆ IRdependence()

void votca::xtp::IAnalyze::IRdependence ( Topology & top,
QMStateType state )
private

Definition at line 149 of file ianalyze.cc.

◆ ParseOptions()

void votca::xtp::IAnalyze::ParseOptions ( const tools::Property & user_options)
protectedvirtual

Implements votca::xtp::QMCalculator.

Definition at line 35 of file ianalyze.cc.

◆ WriteToStateFile()

bool votca::xtp::IAnalyze::WriteToStateFile ( ) const
inlinevirtual

Implements votca::xtp::QMCalculator.

Definition at line 35 of file ianalyze.h.

Member Data Documentation

◆ do_IRdependence_

bool votca::xtp::IAnalyze::do_IRdependence_ = false
private

Definition at line 50 of file ianalyze.h.

◆ do_pairtype_

bool votca::xtp::IAnalyze::do_pairtype_ = false
private

Definition at line 49 of file ianalyze.h.

◆ pairtype_

std::vector<QMPair::PairType> votca::xtp::IAnalyze::pairtype_
private

Definition at line 48 of file ianalyze.h.

◆ resolution_logJ2_

double votca::xtp::IAnalyze::resolution_logJ2_
private

Definition at line 45 of file ianalyze.h.

◆ resolution_spatial_

double votca::xtp::IAnalyze::resolution_spatial_
private

Definition at line 47 of file ianalyze.h.

◆ states_

std::vector<QMStateType> votca::xtp::IAnalyze::states_
private

Definition at line 46 of file ianalyze.h.

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