votca::xtp::IAnalyze Class Reference

#include <ianalyze.h>

Inheritance diagram for votca::xtp::IAnalyze:

Collaboration diagram for votca::xtp::IAnalyze:

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	Identify () const override=0
	Calculator name.
std::string	Package () const final
	Package name.
virtual bool	WriteToStateFile () const =0
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
virtual std::string	Identify () const =0
	Calculator name.
virtual std::string	Package () const =0
	Package name.
virtual void	Initialize (const Property &user_options)=0
	Initializes a calculator from an XML file with options.
void	setnThreads (Index nThreads)
	Sets number of threads to use.

Protected Member Functions
void	ParseOptions (const tools::Property &user_options)
bool	Evaluate (Topology &top)
virtual void	ParseOptions (const tools::Property &opt)=0
virtual bool	Evaluate (Topology &top)=0

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:

• xtp/src/libxtp/calculators/ianalyze.h
• xtp/src/libxtp/calculators/ianalyze.cc