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

#include <qmfragment.h>

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

Public Member Functions
	QMFragment (Index id, std::string atoms)
	QMFragment ()=default
	QMFragment (CheckpointReader &r)
template<class T2>
void	copy_withoutvalue (const QMFragment< T2 > &frag)
void	setId (Index id)
Index	getId () const
void	FillFromString (std::string atoms)
const T &	value () const
T &	value ()
Index	size () const
const std::vector< Index > &	getIndices () const
double	ExtractFromVector (const Eigen::VectorXd &atomentries) const
std::vector< Index >::const_iterator	begin () const
std::vector< Index >::const_iterator	end () const
void	WriteToCpt (CheckpointWriter &w) const
void	ReadFromCpt (CheckpointReader &r)

Private Member Functions
void	WriteValue (CheckpointWriter &w) const
void	ReadValue (CheckpointReader &r)
void	FillAtomIndices (const std::string &atoms)
void	ReadValue (CheckpointReader &r)
void	WriteValue (CheckpointWriter &w) const

Private Attributes
std::vector< Index >	atomindices_
Index	id_ = -1
T	value_ {}

Friends
std::ostream &	operator<< (std::ostream &out, const QMFragment &fragment)

Detailed Description

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

Definition at line 41 of file qmfragment.h.

Constructor & Destructor Documentation

QMFragment() [1/3]

template<class T>

votca::xtp::QMFragment< T >::QMFragment ( Index id, std::string atoms )

inline

Definition at line 43 of file qmfragment.h.

QMFragment() [2/3]

template<class T>

votca::xtp::QMFragment< T >::QMFragment ( )

default

QMFragment() [3/3]

template<class T>

votca::xtp::QMFragment< T >::QMFragment ( CheckpointReader & r )

inline

Definition at line 47 of file qmfragment.h.

Member Function Documentation

begin()

template<class T>

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

inline

Definition at line 75 of file qmfragment.h.

copy_withoutvalue()

template<class T>

template<class T2>

void votca::xtp::QMFragment< T >::copy_withoutvalue ( const QMFragment< T2 > & frag )

inline

Definition at line 50 of file qmfragment.h.

end()

template<class T>

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

inline

Definition at line 78 of file qmfragment.h.

ExtractFromVector()

template<class T>

double votca::xtp::QMFragment< T >::ExtractFromVector ( const Eigen::VectorXd & atomentries ) const

inline

Definition at line 67 of file qmfragment.h.

FillAtomIndices()

template<class T>

void votca::xtp::QMFragment< T >::FillAtomIndices ( const std::string & atoms )

inlineprivate

Definition at line 109 of file qmfragment.h.

FillFromString()

template<class T>

void votca::xtp::QMFragment< T >::FillFromString ( std::string atoms )

inline

Definition at line 57 of file qmfragment.h.

getId()

template<class T>

Index votca::xtp::QMFragment< T >::getId ( ) const

inline

Definition at line 56 of file qmfragment.h.

getIndices()

template<class T>

const std::vector< Index > & votca::xtp::QMFragment< T >::getIndices ( ) const

inline

Definition at line 65 of file qmfragment.h.

ReadFromCpt()

template<class T>

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

inline

Definition at line 99 of file qmfragment.h.

ReadValue() [1/2]

template<class T>

void votca::xtp::QMFragment< T >::ReadValue ( CheckpointReader & r )

inlineprivate

Definition at line 120 of file qmfragment.h.

ReadValue() [2/2]

void votca::xtp::QMFragment< BSE_Population >::ReadValue ( CheckpointReader & r )

inlineprivate

Definition at line 129 of file qmfragment.h.

setId()

template<class T>

void votca::xtp::QMFragment< T >::setId ( Index id )

inline

Definition at line 55 of file qmfragment.h.

size()

template<class T>

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

inline

Definition at line 63 of file qmfragment.h.

value() [1/2]

template<class T>

T & votca::xtp::QMFragment< T >::value ( )

inline

Definition at line 61 of file qmfragment.h.

value() [2/2]

template<class T>

const T & votca::xtp::QMFragment< T >::value ( ) const

inline

Definition at line 59 of file qmfragment.h.

WriteToCpt()

template<class T>

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

inline

Definition at line 93 of file qmfragment.h.

WriteValue() [1/2]

template<class T>

void votca::xtp::QMFragment< T >::WriteValue ( CheckpointWriter & w ) const

inlineprivate

Definition at line 124 of file qmfragment.h.

WriteValue() [2/2]

void votca::xtp::QMFragment< BSE_Population >::WriteValue ( CheckpointWriter & w ) const

inlineprivate

Definition at line 135 of file qmfragment.h.

Friends And Related Symbol Documentation

operator<<

template<class T>

std::ostream & operator<< ( std::ostream & out, const QMFragment< T > & fragment )

friend

Definition at line 82 of file qmfragment.h.

Member Data Documentation

atomindices_

template<class T>

std::vector<Index> votca::xtp::QMFragment< T >::atomindices_

private

Definition at line 114 of file qmfragment.h.

id_

template<class T>

Index votca::xtp::QMFragment< T >::id_ = -1

private

Definition at line 115 of file qmfragment.h.

value_

template<class T>

T votca::xtp::QMFragment< T >::value_ {}

private

Definition at line 116 of file qmfragment.h.

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

• xtp/include/votca/xtp/bse.h
• xtp/include/votca/xtp/qmfragment.h