votca::xtp::JobCalculator Class Reference

#include <jobcalculator.h>

Inheritance diagram for votca::xtp::JobCalculator:

Collaboration diagram for votca::xtp::JobCalculator:

Public Member Functions
	JobCalculator ()=default
	~JobCalculator () override=default
std::string	Identify () const override=0
	Calculator name.
std::string	Package () const final
	Package name.
bool	EvaluateFrame (const Topology &top)
void	Initialize (const tools::Property &opt) final
	Initializes a calculator from an XML file with options.
virtual void	WriteJobFile (const Topology &top)=0
virtual void	ReadJobFile (Topology &top)=0
void	setOpenMPThreads (Index ompthreads)
void	setProgObserver (ProgObserver< std::vector< Job > > *obs)
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
virtual void	ParseOptions (const tools::Property &opt)=0
virtual bool	Evaluate (const Topology &top)=0

Protected Attributes
Index	openmp_threads_
ProgObserver< std::vector< Job > > *	progObs_
Protected Attributes inherited from votca::tools::Calculator
Index	nThreads_
bool	maverick_

Detailed Description

Definition at line 39 of file jobcalculator.h.

Constructor & Destructor Documentation

JobCalculator()

votca::xtp::JobCalculator::JobCalculator ( )

default

~JobCalculator()

votca::xtp::JobCalculator::~JobCalculator ( )

overridedefault

Member Function Documentation

Evaluate()

virtual bool votca::xtp::JobCalculator::Evaluate ( const Topology & top )

protectedpure virtual

Implemented in votca::xtp::ParallelXJobCalc< JobContainer >, and votca::xtp::ParallelXJobCalc< std::vector< Job > >.

EvaluateFrame()

bool votca::xtp::JobCalculator::EvaluateFrame ( const Topology & top )

inline

Definition at line 46 of file jobcalculator.h.

Identify()

std::string votca::xtp::JobCalculator::Identify ( ) const

overridepure virtual

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::tools::Calculator.

Implemented in votca::xtp::EQM, votca::xtp::IEXCITON, votca::xtp::IQM, votca::xtp::ParallelXJobCalc< JobContainer >, votca::xtp::ParallelXJobCalc< std::vector< Job > >, and votca::xtp::QMMM.

Initialize()

void votca::xtp::JobCalculator::Initialize ( const tools::Property & user_options )

inlinefinalvirtual

Initializes a calculator from an XML file with options.

Options are passed to a calculator by the Application These option overwrite defaults

Parameters

user_options

Property object passed by the application to a calculator

Implements votca::tools::Calculator.

Definition at line 48 of file jobcalculator.h.

Package()

std::string votca::xtp::JobCalculator::Package ( ) const

inlinefinalvirtual

Package name.

This name is the name of the package the calculator belongs to, e.g. csg, xtp, etc..

Returns

Package name

Implements votca::tools::Calculator.

Definition at line 45 of file jobcalculator.h.

ParseOptions()

virtual void votca::xtp::JobCalculator::ParseOptions ( const tools::Property & opt )

protectedpure virtual

Implemented in votca::xtp::ParallelXJobCalc< JobContainer >, and votca::xtp::ParallelXJobCalc< std::vector< Job > >.

ReadJobFile()

virtual void votca::xtp::JobCalculator::ReadJobFile ( Topology & top )

pure virtual

Implemented in votca::xtp::EQM, votca::xtp::IEXCITON, votca::xtp::IQM, and votca::xtp::QMMM.

setOpenMPThreads()

void votca::xtp::JobCalculator::setOpenMPThreads ( Index ompthreads )

inline

Definition at line 52 of file jobcalculator.h.

setProgObserver()

void votca::xtp::JobCalculator::setProgObserver ( ProgObserver< std::vector< Job > > * obs )

inline

Definition at line 53 of file jobcalculator.h.

WriteJobFile()

virtual void votca::xtp::JobCalculator::WriteJobFile ( const Topology & top )

pure virtual

Implemented in votca::xtp::EQM, votca::xtp::IEXCITON, votca::xtp::IQM, and votca::xtp::QMMM.

Member Data Documentation

openmp_threads_

Index votca::xtp::JobCalculator::openmp_threads_

protected

Definition at line 59 of file jobcalculator.h.

progObs_

ProgObserver<std::vector<Job> >* votca::xtp::JobCalculator::progObs_

protected

Definition at line 60 of file jobcalculator.h.

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

• xtp/include/votca/xtp/jobcalculator.h