votca::xtp::QMNBList Class Reference

#include <qmnblist.h>

Inheritance diagram for votca::xtp::QMNBList:

Collaboration diagram for votca::xtp::QMNBList:

Public Member Functions
	QMNBList ()=default
	~QMNBList () override
QMPair &	Add (const Segment &seg1, const Segment &seg2, const Eigen::Vector3d &r)
template<class Compare>
void	sortAndReindex (Compare comp)
const QMPair *	operator[] (Index index) const
QMPair *	operator[] (Index index)
void	WriteToCpt (CheckpointWriter &w) const
void	ReadFromCpt (CheckpointReader &r, const std::vector< Segment > &segments)
Public Member Functions inherited from votca::csg::PairList< const Segment *, QMPair >
	PairList ()=default
virtual	~PairList ()
void	AddPair (QMPair *p)
iterator	begin ()
iterator	end ()
QMPair *	front ()
QMPair *	back ()
bool	empty () const
Index	size () const
void	Cleanup ()
QMPair *	FindPair (const Segment *e1, const Segment *e2)
partners *	FindPartners (const Segment *e1)

Additional Inherited Members
Public Types inherited from votca::csg::PairList< const Segment *, QMPair >
using	iterator
using	const_iterator
typedef std::map< const Segment *, QMPair * >	partners
using	element_t
using	pair_t
Protected Attributes inherited from votca::csg::PairList< const Segment *, QMPair >
std::vector< QMPair * >	pairs_
std::map< const Segment *, std::map< const Segment *, QMPair * > >	pair_map_

Detailed Description

Definition at line 35 of file qmnblist.h.

Constructor & Destructor Documentation

QMNBList()

votca::xtp::QMNBList::QMNBList ( )

default

~QMNBList()

votca::xtp::QMNBList::~QMNBList ( )

inlineoverride

Definition at line 38 of file qmnblist.h.

Member Function Documentation

Add()

QMPair & votca::xtp::QMNBList::Add	(	const Segment &	seg1,
		const Segment &	seg2,
		const Eigen::Vector3d &	r )

Definition at line 27 of file qmnblist.cc.

operator[]() [1/2]

QMPair * votca::xtp::QMNBList::operator[] ( Index index )

inline

Definition at line 47 of file qmnblist.h.

operator[]() [2/2]

const QMPair * votca::xtp::QMNBList::operator[] ( Index index ) const

inline

Definition at line 46 of file qmnblist.h.

ReadFromCpt()

void votca::xtp::QMNBList::ReadFromCpt	(	CheckpointReader &	r,
		const std::vector< Segment > &	segments )

Definition at line 55 of file qmnblist.cc.

sortAndReindex()

template<class Compare>

void votca::xtp::QMNBList::sortAndReindex ( Compare comp )

inline

Definition at line 57 of file qmnblist.h.

WriteToCpt()

void votca::xtp::QMNBList::WriteToCpt

(

CheckpointWriter &

w

)

const

Definition at line 37 of file qmnblist.cc.

---

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

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