#include <md2qmengine.h>
Definition at line 32 of file md2qmengine.h.
◆ Md2QmEngine()
| votca::xtp::Md2QmEngine::Md2QmEngine |
( |
std::string |
mapfile | ) |
|
|
inline |
◆ CheckMappingFile()
| void votca::xtp::Md2QmEngine::CheckMappingFile |
( |
tools::Property & |
topology_map | ) |
const |
|
private |
◆ CheckMolWhole()
| bool votca::xtp::Md2QmEngine::CheckMolWhole |
( |
const Topology & |
top, |
|
|
const Segment & |
seg |
|
) |
| const |
|
private |
◆ DetermineAtomNumOffset()
| Index votca::xtp::Md2QmEngine::DetermineAtomNumOffset |
( |
const csg::Molecule * |
mol, |
|
|
const std::vector< Index > & |
atom_ids_map |
|
) |
| const |
|
private |
◆ MakeSegmentsWholePBC()
| void votca::xtp::Md2QmEngine::MakeSegmentsWholePBC |
( |
Topology & |
top | ) |
const |
|
private |
◆ map()
◆ SameValueForMultipleEntries()
template<class T >
| bool votca::xtp::Md2QmEngine::SameValueForMultipleEntries |
( |
const std::vector< tools::Property * > & |
props, |
|
|
std::string |
tag |
|
) |
| const |
|
private |
◆ mapfile_
| std::string votca::xtp::Md2QmEngine::mapfile_ |
|
private |
The documentation for this class was generated from the following files:
