votca::xtp::QMMM Class Reference

QM/MM with different regions around. More...

#include <qmmm.h>

Inheritance diagram for votca::xtp::QMMM:

Collaboration diagram for votca::xtp::QMMM:

Public Member Functions
std::string	Identify () const
	Calculator name.
Job::JobResult	EvalJob (const Topology &top, Job &job, QMThread &Thread)
void	WriteJobFile (const Topology &top)
void	ReadJobFile (Topology &top)
Public Member Functions inherited from votca::xtp::ParallelXJobCalc< std::vector< Job > >
	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
void	ParseSpecificOptions (const tools::Property &user_options)
Protected Member Functions inherited from votca::xtp::ParallelXJobCalc< std::vector< Job > >
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

Private Member Functions
bool	hasQMRegion () const
Job	createJob (const Segment &seg, const QMState &state, Index jobid) const
std::string	getFirstRegionName () const

Private Attributes
std::pair< std::string, tools::Property >	regions_def_
Index	max_iterations_
bool	print_regions_pdb_ = false
bool	use_gs_for_ex_ = false
std::vector< QMState >	states_
std::string	which_segments_

Additional Inherited Members
Public Types inherited from votca::xtp::ParallelXJobCalc< std::vector< Job > >
using	Job = typename JobContainer::value_type
using	Result = typename Job::JobResult
Protected Attributes inherited from votca::xtp::ParallelXJobCalc< std::vector< Job > >
std::vector< Job >	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_

Detailed Description

QM/MM with different regions around.

Calculates properties of different regions inside a multiregion calculation

Callname: qmmm

Definition at line 38 of file qmmm.h.

Member Function Documentation

createJob()

Job votca::xtp::QMMM::createJob ( const Segment &  seg, const QMState &  state, Index  jobid  ) const

private

Definition at line 257 of file qmmm.cc.

EvalJob()

Job::JobResult votca::xtp::QMMM::EvalJob	(	const Topology &	top,
		Job &	job,
		QMThread &	Thread
	)

Definition at line 63 of file qmmm.cc.

getFirstRegionName()

std::string votca::xtp::QMMM::getFirstRegionName ( ) const

private

Definition at line 209 of file qmmm.cc.

hasQMRegion()

bool votca::xtp::QMMM::hasQMRegion ( ) const

private

Definition at line 200 of file qmmm.cc.

Identify()

std::string votca::xtp::QMMM::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::ParallelXJobCalc< std::vector< Job > >.

Definition at line 40 of file qmmm.h.

ParseSpecificOptions()

void votca::xtp::QMMM::ParseSpecificOptions ( const tools::Property &  user_options )

protectedvirtual

Implements votca::xtp::ParallelXJobCalc< std::vector< Job > >.

Definition at line 44 of file qmmm.cc.

ReadJobFile()

void votca::xtp::QMMM::ReadJobFile ( Topology &  top )

virtual

Implements votca::xtp::JobCalculator.

Definition at line 281 of file qmmm.cc.

WriteJobFile()

void votca::xtp::QMMM::WriteJobFile ( const Topology &  top )

virtual

Implements votca::xtp::JobCalculator.

Definition at line 219 of file qmmm.cc.

Member Data Documentation

max_iterations_

Index votca::xtp::QMMM::max_iterations_

private

Definition at line 55 of file qmmm.h.

print_regions_pdb_

bool votca::xtp::QMMM::print_regions_pdb_ = false

private

Definition at line 56 of file qmmm.h.

regions_def_

std::pair<std::string, tools::Property> votca::xtp::QMMM::regions_def_

private

Definition at line 53 of file qmmm.h.

states_

std::vector<QMState> votca::xtp::QMMM::states_

private

Definition at line 58 of file qmmm.h.

use_gs_for_ex_

bool votca::xtp::QMMM::use_gs_for_ex_ = false

private

Definition at line 57 of file qmmm.h.

which_segments_

std::string votca::xtp::QMMM::which_segments_

private

Definition at line 59 of file qmmm.h.

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

• xtp/src/libxtp/jobcalculators/qmmm.h
• xtp/src/libxtp/jobcalculators/qmmm.cc