#include <parallelxjobcalc.h>
Inheritance diagram for votca::xtp::ParallelXJobCalc< JobContainer >:
Collaboration diagram for votca::xtp::ParallelXJobCalc< JobContainer >:
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 | 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 |
| 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 | |
| virtual void | ParseSpecificOptions (const tools::Property &options)=0 |
| tools::Property | UpdateDFTOptions (const tools::Property &options) |
| tools::Property | UpdateGWBSEOptions (const tools::Property &options) |
| virtual void | ParseOptions (const tools::Property &opt)=0 |
| virtual bool | Evaluate (const Topology &top)=0 |
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 >
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 >
|
default |
◆ ~ParallelXJobCalc()
template<typename JobContainer >
|
overridedefault |
Member Function Documentation
◆ CustomizeLogger()
template<typename JobContainer >
|
virtual |
Definition at line 118 of file parallelxjobcalc.cc.
◆ EvalJob()
template<typename JobContainer >
|
pure virtual |
◆ Evaluate()
template<typename JobContainer >
|
finalvirtual |
Implements votca::xtp::JobCalculator.
Definition at line 36 of file parallelxjobcalc.cc.
◆ Identify()
template<typename JobContainer >
|
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 >
|
inline |
Definition at line 71 of file parallelxjobcalc.h.
◆ LockLog()
template<typename JobContainer >
|
inline |
Definition at line 73 of file parallelxjobcalc.h.
◆ ParseCommonOptions()
template<typename JobContainer >
|
private |
Definition at line 104 of file parallelxjobcalc.cc.
◆ ParseOptions()
template<typename JobContainer >
|
inlinefinalvirtual |
Implements votca::xtp::JobCalculator.
Definition at line 62 of file parallelxjobcalc.h.
◆ ParseSpecificOptions()
template<typename JobContainer >
|
protectedpure virtual |
Implemented in votca::xtp::EQM, votca::xtp::IEXCITON, votca::xtp::IQM, and votca::xtp::QMMM.
◆ UnlockCout()
template<typename JobContainer >
|
inline |
Definition at line 72 of file parallelxjobcalc.h.
◆ UnlockLog()
template<typename JobContainer >
|
inline |
Definition at line 74 of file parallelxjobcalc.h.
◆ UpdateDFTOptions()
template<typename JobContainer >
|
protected |
◆ UpdateGWBSEOptions()
template<typename JobContainer >
|
protected |
Member Data Documentation
◆ coutMutex_
template<typename JobContainer >
|
protected |
Definition at line 106 of file parallelxjobcalc.h.
◆ jobfile_
template<typename JobContainer >
|
protected |
Definition at line 109 of file parallelxjobcalc.h.
◆ logMutex_
template<typename JobContainer >
|
protected |
Definition at line 107 of file parallelxjobcalc.h.
◆ mapfile_
template<typename JobContainer >
|
protected |
Definition at line 108 of file parallelxjobcalc.h.
◆ XJobs_
template<typename JobContainer >
|
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
