votca::xtp::Region Class Reference

#include <region.h>

Inheritance diagram for votca::xtp::Region:

Collaboration diagram for votca::xtp::Region:

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.

Friends And Related Symbol Documentation

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.

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

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