votca::xtp::Md2QmEngine Class Reference

#include <md2qmengine.h>

Collaboration diagram for votca::xtp::Md2QmEngine:

Public Member Functions
	Md2QmEngine (std::string mapfile)
Topology	map (const csg::Topology &top) const

Private Member Functions
void	CheckMappingFile (tools::Property &topology_map) const
template<class T >
bool	SameValueForMultipleEntries (const std::vector< tools::Property * > &props, std::string tag) const
Index	DetermineAtomNumOffset (const csg::Molecule *mol, const std::vector< Index > &atom_ids_map) const
void	MakeSegmentsWholePBC (Topology &top) const
bool	CheckMolWhole (const Topology &top, const Segment &seg) const

Private Attributes
std::string	mapfile_

Detailed Description

Definition at line 32 of file md2qmengine.h.

Constructor & Destructor Documentation

Md2QmEngine()

votca::xtp::Md2QmEngine::Md2QmEngine ( std::string mapfile )

inline

Definition at line 34 of file md2qmengine.h.

Member Function Documentation

CheckMappingFile()

void votca::xtp::Md2QmEngine::CheckMappingFile ( tools::Property & topology_map ) const

private

Definition at line 24 of file md2qmengine.cc.

CheckMolWhole()

bool votca::xtp::Md2QmEngine::CheckMolWhole ( const Topology & top, const Segment & seg ) const

private

Definition at line 91 of file md2qmengine.cc.

DetermineAtomNumOffset()

Index votca::xtp::Md2QmEngine::DetermineAtomNumOffset ( const csg::Molecule * mol, const std::vector< Index > & atom_ids_map ) const

private

Definition at line 72 of file md2qmengine.cc.

MakeSegmentsWholePBC()

void votca::xtp::Md2QmEngine::MakeSegmentsWholePBC ( Topology & top ) const

private

Definition at line 106 of file md2qmengine.cc.

map()

Topology votca::xtp::Md2QmEngine::map

(

const csg::Topology &

top

)

const

Definition at line 124 of file md2qmengine.cc.

SameValueForMultipleEntries()

template<class T >

bool votca::xtp::Md2QmEngine::SameValueForMultipleEntries ( const std::vector< tools::Property * > & props, std::string tag ) const

private

Definition at line 240 of file md2qmengine.cc.

Member Data Documentation

mapfile_

std::string votca::xtp::Md2QmEngine::mapfile_

private

Definition at line 50 of file md2qmengine.h.

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

• xtp/include/votca/xtp/md2qmengine.h
• xtp/src/libxtp/md2qmengine.cc