votca::xtp::MMRegion< T > Class Template Reference

#include <mmregion.h>

Inheritance diagram for votca::xtp::MMRegion< T >:

Collaboration diagram for votca::xtp::MMRegion< T >:

Public Types
using	SegmentType = T
using	iterator = typename std::vector< T >::iterator

Public Member Functions
	MMRegion (Index id, Logger &log)
void	WriteToCpt (CheckpointWriter &w) const override
void	ReadFromCpt (CheckpointReader &r) override
Index	size () const override
void	Initialize (const tools::Property &prop) override=0
bool	Converged () const override=0
void	Evaluate (std::vector< std::unique_ptr< Region > > &regions) override=0
std::string	identify () const override=0
const T &	operator[] (Index index) const
T &	operator[] (Index index)
std::vector< T >::iterator	begin ()
std::vector< T >::iterator	end ()
std::vector< T >::const_iterator	begin () const
std::vector< T >::const_iterator	end () const
double	Etotal () const override=0
void	Reset () override=0
double	charge () const override
void	WritePDB (csg::PDBWriter &writer) const override
void	push_back (const T &seg)
Public Member Functions inherited from votca::xtp::Region
	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
void	AppendResult (tools::Property &prop) const override=0
double	InteractwithQMRegion (const QMRegion &region) override=0
double	InteractwithPolarRegion (const PolarRegion &region) override=0
double	InteractwithStaticRegion (const StaticRegion &region) override=0
Protected Member Functions inherited from votca::xtp::Region
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
std::vector< T >	segments_
Protected Attributes inherited from votca::xtp::Region
bool	info_ = true
std::string	errormsg_ = ""
Index	id_ = -1
Logger &	log_

Detailed Description

template<class T>
class votca::xtp::MMRegion< T >

Definition at line 36 of file mmregion.h.

Member Typedef Documentation

iterator

template<class T >

using votca::xtp::MMRegion< T >::iterator = typename std::vector<T>::iterator

Definition at line 47 of file mmregion.h.

SegmentType

template<class T >

using votca::xtp::MMRegion< T >::SegmentType = T

Definition at line 41 of file mmregion.h.

Constructor & Destructor Documentation

MMRegion()

template<class T >

votca::xtp::MMRegion< T >::MMRegion ( Index  id, Logger &  log  )

inline

Definition at line 38 of file mmregion.h.

Member Function Documentation

AppendResult()

template<class T >

void votca::xtp::MMRegion< T >::AppendResult ( tools::Property &  prop ) const

overrideprotectedpure virtual

Implements votca::xtp::Region.

Implemented in votca::xtp::StaticRegion, and votca::xtp::PolarRegion.

begin() [1/2]

template<class T >

std::vector< T >::iterator votca::xtp::MMRegion< T >::begin ( )

inline

Definition at line 60 of file mmregion.h.

begin() [2/2]

template<class T >

std::vector< T >::const_iterator votca::xtp::MMRegion< T >::begin ( ) const

inline

Definition at line 63 of file mmregion.h.

charge()

template<class T >

double votca::xtp::MMRegion< T >::charge

overridevirtual

Implements votca::xtp::Region.

Definition at line 27 of file mmregion.cc.

Converged()

template<class T >

bool votca::xtp::MMRegion< T >::Converged ( ) const

overridepure virtual

Implements votca::xtp::Region.

Implemented in votca::xtp::PolarRegion, and votca::xtp::StaticRegion.

end() [1/2]

template<class T >

std::vector< T >::iterator votca::xtp::MMRegion< T >::end ( )

inline

Definition at line 61 of file mmregion.h.

end() [2/2]

template<class T >

std::vector< T >::const_iterator votca::xtp::MMRegion< T >::end ( ) const

inline

Definition at line 66 of file mmregion.h.

Etotal()

template<class T >

double votca::xtp::MMRegion< T >::Etotal ( ) const

overridepure virtual

Implements votca::xtp::Region.

Implemented in votca::xtp::PolarRegion, and votca::xtp::StaticRegion.

Evaluate()

template<class T >

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

overridepure virtual

Implements votca::xtp::Region.

Implemented in votca::xtp::StaticRegion, and votca::xtp::PolarRegion.

identify()

template<class T >

std::string votca::xtp::MMRegion< T >::identify ( ) const

overridepure virtual

Implements votca::xtp::Region.

Implemented in votca::xtp::PolarRegion, and votca::xtp::StaticRegion.

Initialize()

template<class T >

void votca::xtp::MMRegion< T >::Initialize ( const tools::Property &  prop )

overridepure virtual

Implements votca::xtp::Region.

Implemented in votca::xtp::StaticRegion, and votca::xtp::PolarRegion.

InteractwithPolarRegion()

template<class T >

double votca::xtp::MMRegion< T >::InteractwithPolarRegion ( const PolarRegion &  region )

overrideprotectedpure virtual

Implements votca::xtp::Region.

Implemented in votca::xtp::StaticRegion, and votca::xtp::PolarRegion.

InteractwithQMRegion()

template<class T >

double votca::xtp::MMRegion< T >::InteractwithQMRegion ( const QMRegion &  region )

overrideprotectedpure virtual

Implements votca::xtp::Region.

Implemented in votca::xtp::StaticRegion, and votca::xtp::PolarRegion.

InteractwithStaticRegion()

template<class T >

double votca::xtp::MMRegion< T >::InteractwithStaticRegion ( const StaticRegion &  region )

overrideprotectedpure virtual

Implements votca::xtp::Region.

Implemented in votca::xtp::StaticRegion, and votca::xtp::PolarRegion.

operator[]() [1/2]

template<class T >

T & votca::xtp::MMRegion< T >::operator[] ( Index  index )

inline

Definition at line 58 of file mmregion.h.

operator[]() [2/2]

template<class T >

const T & votca::xtp::MMRegion< T >::operator[] ( Index  index ) const

inline

Definition at line 57 of file mmregion.h.

push_back()

template<class T >

void votca::xtp::MMRegion< T >::push_back ( const T &  seg )

inline

Definition at line 78 of file mmregion.h.

ReadFromCpt()

template<class T >

void votca::xtp::MMRegion< T >::ReadFromCpt ( CheckpointReader &  r )

overridevirtual

Implements votca::xtp::Region.

Reimplemented in votca::xtp::PolarRegion.

Definition at line 58 of file mmregion.cc.

Reset()

template<class T >

void votca::xtp::MMRegion< T >::Reset ( )

overridepure virtual

Implements votca::xtp::Region.

Implemented in votca::xtp::PolarRegion, and votca::xtp::StaticRegion.

size()

template<class T >

Index votca::xtp::MMRegion< T >::size ( ) const

inlineoverridevirtual

Implements votca::xtp::Region.

Definition at line 45 of file mmregion.h.

WritePDB()

template<class T >

void votca::xtp::MMRegion< T >::WritePDB ( csg::PDBWriter &  writer ) const

overridevirtual

Implements votca::xtp::Region.

Definition at line 38 of file mmregion.cc.

WriteToCpt()

template<class T >

void votca::xtp::MMRegion< T >::WriteToCpt ( CheckpointWriter &  w ) const

overridevirtual

Implements votca::xtp::Region.

Reimplemented in votca::xtp::PolarRegion.

Definition at line 45 of file mmregion.cc.

Member Data Documentation

segments_

template<class T >

std::vector<T> votca::xtp::MMRegion< T >::segments_

protected

Definition at line 86 of file mmregion.h.

---

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

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