votca::xtp::VAverage Class Reference

#include <vaverage.h>

Inheritance diagram for votca::xtp::VAverage:

Collaboration diagram for votca::xtp::VAverage:

Public Member Functions
	VAverage ()=default
	~VAverage ()=default
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
std::vector< double >	ReadOccfile (std::string filename) const
std::vector< Rate_Engine::PairRates >	ReadRatefile (std::string filename) const

Private Attributes
Logger	log_
std::string	ratefile_
std::string	occfile_
std::string	outputfile_

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

Detailed Description

Definition at line 38 of file vaverage.h.

Constructor & Destructor Documentation

VAverage()

votca::xtp::VAverage::VAverage ( )

default

~VAverage()

votca::xtp::VAverage::~VAverage ( )

default

Member Function Documentation

Evaluate()

bool votca::xtp::VAverage::Evaluate ( Topology &  top )

protectedvirtual

Implements votca::xtp::QMCalculator.

Definition at line 102 of file vaverage.cc.

Identify()

std::string votca::xtp::VAverage::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 44 of file vaverage.h.

ParseOptions()

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

protectedvirtual

Implements votca::xtp::QMCalculator.

Definition at line 30 of file vaverage.cc.

ReadOccfile()

std::vector< double > votca::xtp::VAverage::ReadOccfile ( std::string  filename ) const

private

Definition at line 37 of file vaverage.cc.

ReadRatefile()

std::vector< Rate_Engine::PairRates > votca::xtp::VAverage::ReadRatefile ( std::string  filename ) const

private

Definition at line 67 of file vaverage.cc.

WriteToStateFile()

bool votca::xtp::VAverage::WriteToStateFile ( ) const

inlinevirtual

Implements votca::xtp::QMCalculator.

Definition at line 45 of file vaverage.h.

Member Data Documentation

log_

Logger votca::xtp::VAverage::log_

private

Definition at line 52 of file vaverage.h.

occfile_

std::string votca::xtp::VAverage::occfile_

private

Definition at line 54 of file vaverage.h.

outputfile_

std::string votca::xtp::VAverage::outputfile_

private

Definition at line 55 of file vaverage.h.

ratefile_

std::string votca::xtp::VAverage::ratefile_

private

Definition at line 53 of file vaverage.h.

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

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