#include <parallelxjobcalc.h>

Inheritance diagram for votca::xtp::ParallelXJobCalc< JobContainer >:

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Collaboration diagram for votca::xtp::ParallelXJobCalc< JobContainer >:

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Classes
class	JobOperator

Public Types
using	Job = typename JobContainer::value_type
using	Result = typename Job::JobResult

Public Member Functions
	ParallelXJobCalc ()=default
	~ParallelXJobCalc () override=default
std::string	Identify () const override=0
	Calculator name.
void	ParseOptions (const tools::Property &opt) final
bool	Evaluate (const Topology &top) final
virtual void	CustomizeLogger (QMThread &thread)
virtual Result	EvalJob (const Topology &top, Job &job, QMThread &thread)=0
void	LockCout ()
void	UnlockCout ()
void	LockLog ()
void	UnlockLog ()
Public Member Functions inherited from votca::xtp::JobCalculator
	JobCalculator ()=default
	~JobCalculator () override=default
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	ParseSpecificOptions (const tools::Property &options)=0
tools::Property	UpdateDFTOptions (const tools::Property &options)
tools::Property	UpdateGWBSEOptions (const tools::Property &options)

Protected Attributes
JobContainer	XJobs_
tools::Mutex	coutMutex_
tools::Mutex	logMutex_
std::string	mapfile_ = ""
std::string	jobfile_ = ""
Protected Attributes inherited from votca::xtp::JobCalculator
Index	openmp_threads_
ProgObserver< std::vector< Job > > *	progObs_
Protected Attributes inherited from votca::tools::Calculator
Index	nThreads_
bool	maverick_

Private Member Functions
void	ParseCommonOptions (const tools::Property &options)

Detailed Description

template<typename JobContainer>
class votca::xtp::ParallelXJobCalc< JobContainer >

Definition at line 50 of file parallelxjobcalc.h.

Member Typedef Documentation

◆ Job

template<typename JobContainer>

using votca::xtp::ParallelXJobCalc< JobContainer >::Job = typename JobContainer::value_type

Definition at line 54 of file parallelxjobcalc.h.

◆ Result

template<typename JobContainer>

using votca::xtp::ParallelXJobCalc< JobContainer >::Result = typename Job::JobResult

Definition at line 55 of file parallelxjobcalc.h.

Constructor & Destructor Documentation

◆ ParallelXJobCalc()

template<typename JobContainer>

votca::xtp::ParallelXJobCalc< JobContainer >::ParallelXJobCalc ( )

default

◆ ~ParallelXJobCalc()

template<typename JobContainer>

votca::xtp::ParallelXJobCalc< JobContainer >::~ParallelXJobCalc ( )

overridedefault

Member Function Documentation

◆ CustomizeLogger()

template<typename JobContainer>

void votca::xtp::ParallelXJobCalc< JobContainer >::CustomizeLogger ( QMThread & thread )

virtual

Definition at line 119 of file parallelxjobcalc.cc.

◆ EvalJob()

template<typename JobContainer>

virtual Result votca::xtp::ParallelXJobCalc< JobContainer >::EvalJob	(	const Topology &	top,
		Job &	job,
		QMThread &	thread )

pure virtual

◆ Evaluate()

template<typename JobContainer>

bool votca::xtp::ParallelXJobCalc< JobContainer >::Evaluate ( const Topology & top )

finalvirtual

Implements votca::xtp::JobCalculator.

Definition at line 37 of file parallelxjobcalc.cc.

◆ Identify()

template<typename JobContainer>

std::string votca::xtp::ParallelXJobCalc< JobContainer >::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::xtp::JobCalculator.

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

◆ LockCout()

template<typename JobContainer>

void votca::xtp::ParallelXJobCalc< JobContainer >::LockCout ( )

inline

Definition at line 71 of file parallelxjobcalc.h.

◆ LockLog()

template<typename JobContainer>

void votca::xtp::ParallelXJobCalc< JobContainer >::LockLog ( )

inline

Definition at line 73 of file parallelxjobcalc.h.

◆ ParseCommonOptions()

template<typename JobContainer>

void votca::xtp::ParallelXJobCalc< JobContainer >::ParseCommonOptions ( const tools::Property & options )

private

Definition at line 105 of file parallelxjobcalc.cc.

◆ ParseOptions()

template<typename JobContainer>

void votca::xtp::ParallelXJobCalc< JobContainer >::ParseOptions ( const tools::Property & opt )

inlinefinalvirtual

Implements votca::xtp::JobCalculator.

Definition at line 62 of file parallelxjobcalc.h.

◆ ParseSpecificOptions()

template<typename JobContainer>

virtual void votca::xtp::ParallelXJobCalc< JobContainer >::ParseSpecificOptions ( const tools::Property & options )

protectedpure virtual

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

◆ UnlockCout()

template<typename JobContainer>

void votca::xtp::ParallelXJobCalc< JobContainer >::UnlockCout ( )

inline

Definition at line 72 of file parallelxjobcalc.h.

◆ UnlockLog()

template<typename JobContainer>

void votca::xtp::ParallelXJobCalc< JobContainer >::UnlockLog ( )

inline

Definition at line 74 of file parallelxjobcalc.h.

◆ UpdateDFTOptions()

template<typename JobContainer>

tools::Property votca::xtp::ParallelXJobCalc< JobContainer >::UpdateDFTOptions ( const tools::Property & options )

protected

◆ UpdateGWBSEOptions()

template<typename JobContainer>

tools::Property votca::xtp::ParallelXJobCalc< JobContainer >::UpdateGWBSEOptions ( const tools::Property & options )

protected

Member Data Documentation

◆ coutMutex_

template<typename JobContainer>

tools::Mutex votca::xtp::ParallelXJobCalc< JobContainer >::coutMutex_

protected

Definition at line 106 of file parallelxjobcalc.h.

◆ jobfile_

template<typename JobContainer>

std::string votca::xtp::ParallelXJobCalc< JobContainer >::jobfile_ = ""

protected

Definition at line 109 of file parallelxjobcalc.h.

◆ logMutex_

template<typename JobContainer>

tools::Mutex votca::xtp::ParallelXJobCalc< JobContainer >::logMutex_

protected

Definition at line 107 of file parallelxjobcalc.h.

◆ mapfile_

template<typename JobContainer>

std::string votca::xtp::ParallelXJobCalc< JobContainer >::mapfile_ = ""

protected

Definition at line 108 of file parallelxjobcalc.h.

◆ XJobs_

template<typename JobContainer>

JobContainer votca::xtp::ParallelXJobCalc< JobContainer >::XJobs_

protected

Definition at line 105 of file parallelxjobcalc.h.

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

xtp/include/votca/xtp/parallelxjobcalc.h
xtp/src/libxtp/parallelxjobcalc.cc

Classes

Public Types

Public Member Functions

Protected Member Functions

Protected Attributes

Private Member Functions

Detailed Description

Member Typedef Documentation

◆ Job

◆ Result

Constructor & Destructor Documentation

◆ ParallelXJobCalc()

◆ ~ParallelXJobCalc()

Member Function Documentation

◆ CustomizeLogger()

◆ EvalJob()

◆ Evaluate()

◆ Identify()

◆ LockCout()

◆ LockLog()

◆ ParseCommonOptions()

◆ ParseOptions()

◆ ParseSpecificOptions()

◆ UnlockCout()

◆ UnlockLog()

◆ UpdateDFTOptions()

◆ UpdateGWBSEOptions()

Member Data Documentation

◆ coutMutex_

◆ jobfile_

◆ logMutex_

◆ mapfile_

◆ XJobs_