#include <region.h>

Inheritance diagram for votca::xtp::Region:

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Collaboration diagram for votca::xtp::Region:

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Public Member Functions
	Region (Index id, Logger &log)
virtual	~Region ()=default
virtual void	WriteToCpt (CheckpointWriter &w) const =0
virtual void	ReadFromCpt (CheckpointReader &r)=0
virtual void	Initialize (const tools::Property &prop)=0
virtual bool	Converged () const =0
virtual void	Evaluate (std::vector< std::unique_ptr< Region > > &regions)=0
virtual Index	size () const =0
virtual std::string	identify () const =0
virtual void	WritePDB (csg::PDBWriter &writer) const =0
virtual void	Reset ()=0
virtual double	charge () const =0
bool	Successful () const
std::string	ErrorMsg () const
void	AddResults (tools::Property &prop) const
Index	getId () const
virtual double	Etotal () const =0

Protected Member Functions
std::vector< double >	ApplyInfluenceOfOtherRegions (std::vector< std::unique_ptr< Region > > &regions)
virtual void	AppendResult (tools::Property &prop) const =0
virtual double	InteractwithQMRegion (const QMRegion &region)=0
virtual double	InteractwithPolarRegion (const PolarRegion &region)=0
virtual double	InteractwithStaticRegion (const StaticRegion &region)=0

Protected Attributes
bool	info_ = true
std::string	errormsg_ = ""
Index	id_ = -1
Logger &	log_

Friends
std::ostream &	operator<< (std::ostream &out, const Region &region)

Detailed Description

Definition at line 47 of file region.h.

Constructor & Destructor Documentation

◆ Region()

votca::xtp::Region::Region	(	Index	id,
		Logger &	log )

inline

Definition at line 50 of file region.h.

◆ ~Region()

virtual votca::xtp::Region::~Region ( )

virtualdefault

Member Function Documentation

◆ AddResults()

void votca::xtp::Region::AddResults ( tools::Property & prop ) const

Definition at line 67 of file region.cc.

◆ AppendResult()

virtual void votca::xtp::Region::AppendResult ( tools::Property & prop ) const

protectedpure virtual

Implemented in votca::xtp::MMRegion< T >, votca::xtp::MMRegion< PolarSegment >, votca::xtp::MMRegion< StaticSegment >, votca::xtp::PolarRegion, votca::xtp::QMRegion, and votca::xtp::StaticRegion.

◆ ApplyInfluenceOfOtherRegions()

std::vector< double > votca::xtp::Region::ApplyInfluenceOfOtherRegions ( std::vector< std::unique_ptr< Region > > & regions )

protected

Definition at line 32 of file region.cc.

◆ charge()

virtual double votca::xtp::Region::charge ( ) const

pure virtual

Implemented in votca::xtp::MMRegion< T >, votca::xtp::MMRegion< PolarSegment >, votca::xtp::MMRegion< StaticSegment >, and votca::xtp::QMRegion.

◆ Converged()

virtual bool votca::xtp::Region::Converged ( ) const

pure virtual

Implemented in votca::xtp::MMRegion< T >, votca::xtp::MMRegion< PolarSegment >, votca::xtp::MMRegion< StaticSegment >, votca::xtp::PolarRegion, votca::xtp::QMRegion, and votca::xtp::StaticRegion.

◆ ErrorMsg()

std::string votca::xtp::Region::ErrorMsg ( ) const

inline

Definition at line 75 of file region.h.

◆ Etotal()

virtual double votca::xtp::Region::Etotal ( ) const

pure virtual

Implemented in votca::xtp::MMRegion< T >, votca::xtp::MMRegion< PolarSegment >, votca::xtp::MMRegion< StaticSegment >, votca::xtp::PolarRegion, votca::xtp::QMRegion, and votca::xtp::StaticRegion.

◆ Evaluate()

virtual void votca::xtp::Region::Evaluate ( std::vector< std::unique_ptr< Region > > & regions )

pure virtual

Implemented in votca::xtp::MMRegion< T >, votca::xtp::MMRegion< PolarSegment >, votca::xtp::MMRegion< StaticSegment >, votca::xtp::PolarRegion, votca::xtp::QMRegion, and votca::xtp::StaticRegion.

◆ getId()

Index votca::xtp::Region::getId ( ) const

inline

Definition at line 79 of file region.h.

◆ identify()

virtual std::string votca::xtp::Region::identify ( ) const

pure virtual

Implemented in votca::xtp::MMRegion< T >, votca::xtp::MMRegion< PolarSegment >, votca::xtp::MMRegion< StaticSegment >, votca::xtp::PolarRegion, votca::xtp::QMRegion, and votca::xtp::StaticRegion.

◆ Initialize()

virtual void votca::xtp::Region::Initialize ( const tools::Property & prop )

pure virtual

Implemented in votca::xtp::MMRegion< T >, votca::xtp::MMRegion< PolarSegment >, votca::xtp::MMRegion< StaticSegment >, votca::xtp::PolarRegion, votca::xtp::QMRegion, and votca::xtp::StaticRegion.

◆ InteractwithPolarRegion()

virtual double votca::xtp::Region::InteractwithPolarRegion ( const PolarRegion & region )

protectedpure virtual

Implemented in votca::xtp::MMRegion< T >, votca::xtp::MMRegion< PolarSegment >, votca::xtp::MMRegion< StaticSegment >, votca::xtp::PolarRegion, votca::xtp::QMRegion, and votca::xtp::StaticRegion.

◆ InteractwithQMRegion()

virtual double votca::xtp::Region::InteractwithQMRegion ( const QMRegion & region )

protectedpure virtual

Implemented in votca::xtp::MMRegion< T >, votca::xtp::MMRegion< PolarSegment >, votca::xtp::MMRegion< StaticSegment >, votca::xtp::PolarRegion, votca::xtp::QMRegion, and votca::xtp::StaticRegion.

◆ InteractwithStaticRegion()

virtual double votca::xtp::Region::InteractwithStaticRegion ( const StaticRegion & region )

protectedpure virtual

Implemented in votca::xtp::MMRegion< T >, votca::xtp::MMRegion< PolarSegment >, votca::xtp::MMRegion< StaticSegment >, votca::xtp::PolarRegion, votca::xtp::QMRegion, and votca::xtp::StaticRegion.

◆ ReadFromCpt()

virtual void votca::xtp::Region::ReadFromCpt ( CheckpointReader & r )

pure virtual

Implemented in votca::xtp::MMRegion< T >, votca::xtp::MMRegion< PolarSegment >, votca::xtp::MMRegion< StaticSegment >, votca::xtp::PolarRegion, and votca::xtp::QMRegion.

◆ Reset()

virtual void votca::xtp::Region::Reset ( )

pure virtual

Implemented in votca::xtp::MMRegion< T >, votca::xtp::MMRegion< PolarSegment >, votca::xtp::MMRegion< StaticSegment >, votca::xtp::PolarRegion, votca::xtp::QMRegion, and votca::xtp::StaticRegion.

◆ size()

virtual Index votca::xtp::Region::size ( ) const

pure virtual

Implemented in votca::xtp::MMRegion< T >, votca::xtp::MMRegion< PolarSegment >, votca::xtp::MMRegion< StaticSegment >, and votca::xtp::QMRegion.

◆ Successful()

bool votca::xtp::Region::Successful ( ) const

inline

Definition at line 73 of file region.h.

◆ WritePDB()

virtual void votca::xtp::Region::WritePDB ( csg::PDBWriter & writer ) const

pure virtual

Implemented in votca::xtp::MMRegion< T >, votca::xtp::MMRegion< PolarSegment >, votca::xtp::MMRegion< StaticSegment >, and votca::xtp::QMRegion.

◆ WriteToCpt()

virtual void votca::xtp::Region::WriteToCpt ( CheckpointWriter & w ) const

pure virtual

Implemented in votca::xtp::MMRegion< T >, votca::xtp::MMRegion< PolarSegment >, votca::xtp::MMRegion< StaticSegment >, votca::xtp::PolarRegion, and votca::xtp::QMRegion.

◆ operator<<

std::ostream & operator<<	(	std::ostream &	out,
		const Region &	region )

friend

Definition at line 83 of file region.h.

Member Data Documentation

◆ errormsg_

std::string votca::xtp::Region::errormsg_ = ""

protected

Definition at line 91 of file region.h.

◆ id_

Index votca::xtp::Region::id_ = -1

protected

Definition at line 99 of file region.h.

◆ info_

bool votca::xtp::Region::info_ = true

protected

Definition at line 90 of file region.h.

◆ log_

Logger& votca::xtp::Region::log_

protected

Definition at line 100 of file region.h.

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

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

Public Member Functions

Protected Member Functions

Protected Attributes

Friends

Detailed Description

Constructor & Destructor Documentation

◆ Region()

◆ ~Region()

Member Function Documentation

◆ AddResults()

◆ AppendResult()

◆ ApplyInfluenceOfOtherRegions()

◆ charge()

◆ Converged()

◆ ErrorMsg()

◆ Etotal()

◆ Evaluate()

◆ getId()

◆ identify()

◆ Initialize()

◆ InteractwithPolarRegion()

◆ InteractwithQMRegion()

◆ InteractwithStaticRegion()

◆ ReadFromCpt()

◆ Reset()

◆ size()

◆ Successful()

◆ WritePDB()

◆ WriteToCpt()

Friends And Related Symbol Documentation

◆ operator<<

Member Data Documentation

◆ errormsg_

◆ id_

◆ info_

◆ log_