votca 2024-dev
Loading...
Searching...
No Matches
Public Member Functions | Private Member Functions | Private Attributes | Friends | List of all members
votca::xtp::QMFragment< T > Class Template Reference

#include <qmfragment.h>

Collaboration diagram for votca::xtp::QMFragment< T >:
Collaboration graph
[legend]

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.

The documentation for this class was generated from the following files:
Generated by doxygen 1.9.7