#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 () |
| const_iterator | begin () const |
| iterator | end () |
| const_iterator | end () const |
| QMPair * | front () |
| QMPair * | back () |
| bool | empty () const |
| Index | size () const |
| void | Cleanup () |
| QMPair * | FindPair (const Segment * e1, const Segment * e2) |
| const QMPair * | FindPair (const Segment * e1, const Segment * e2) const |
| partners * | FindPartners (const Segment * e1) |
Additional Inherited Members | |
| Public Types inherited from votca::csg::PairList< const Segment *, QMPair > | |
| using | iterator = typename std::vector< QMPair * >::iterator |
| using | const_iterator = typename std::vector< QMPair * >::const_iterator |
| typedef std::map< const Segment *, QMPair * > | partners |
| using | element_t = const Segment * |
| using | pair_t = QMPair |
| 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()
|
default |
◆ ~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]
Definition at line 47 of file qmnblist.h.
◆ operator[]() [2/2]
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 >
|
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
