votca::xtp::QMAtom Class Reference

container for QM atoms More...

#include <qmatom.h>

Collaboration diagram for votca::xtp::QMAtom:

Classes
struct	data

Public Member Functions
	QMAtom (Index index, std::string element, Eigen::Vector3d pos)
	QMAtom (const data &d)
const Eigen::Vector3d &	getPos () const
void	Translate (const Eigen::Vector3d &shift)
void	Rotate (const Eigen::Matrix3d &R, const Eigen::Vector3d &refPos)
void	setPos (const Eigen::Vector3d &position)
const std::string &	getElement () const
Index	getId () const
void	setID (const Index index)
Index	getNuccharge () const
Index	getElementNumber () const
std::string	identify () const
void	WriteData (data &d) const
void	ReadData (const data &d)

Static Public Member Functions
static void	SetupCptTable (CptTable &table)

Private Attributes
Index	index_
std::string	element_
Eigen::Vector3d	pos_
Index	nuccharge_ = 0
Index	ecpcharge_ = 0

Friends
class	ECPAOBasis
std::ostream &	operator<< (std::ostream &out, const QMAtom &atom)

Detailed Description

container for QM atoms

Stores atom type, coordinates, charge

Definition at line 37 of file qmatom.h.

Constructor & Destructor Documentation

QMAtom() [1/2]

votca::xtp::QMAtom::QMAtom	(	Index	index,
		std::string	element,
		Eigen::Vector3d	pos
	)

Definition at line 26 of file qmatom.cc.

QMAtom() [2/2]

votca::xtp::QMAtom::QMAtom

(

const data &

d

)

Definition at line 32 of file qmatom.cc.

Member Function Documentation

getElement()

const std::string & votca::xtp::QMAtom::getElement ( ) const

inline

Definition at line 63 of file qmatom.h.

getElementNumber()

Index votca::xtp::QMAtom::getElementNumber ( ) const

inline

Definition at line 71 of file qmatom.h.

getId()

Index votca::xtp::QMAtom::getId ( ) const

inline

Definition at line 65 of file qmatom.h.

getNuccharge()

Index votca::xtp::QMAtom::getNuccharge ( ) const

inline

Definition at line 69 of file qmatom.h.

getPos()

const Eigen::Vector3d & votca::xtp::QMAtom::getPos ( ) const

inline

Definition at line 55 of file qmatom.h.

identify()

std::string votca::xtp::QMAtom::identify ( ) const

inline

Definition at line 73 of file qmatom.h.

ReadData()

void votca::xtp::QMAtom::ReadData

(

const data &

d

)

Definition at line 60 of file qmatom.cc.

Rotate()

void votca::xtp::QMAtom::Rotate	(	const Eigen::Matrix3d &	R,
		const Eigen::Vector3d &	refPos
	)

Definition at line 34 of file qmatom.cc.

setID()

void votca::xtp::QMAtom::setID ( const Index  index )

inline

Definition at line 67 of file qmatom.h.

setPos()

void votca::xtp::QMAtom::setPos ( const Eigen::Vector3d &  position )

inline

Definition at line 61 of file qmatom.h.

SetupCptTable()

void votca::xtp::QMAtom::SetupCptTable ( CptTable &  table )

static

Definition at line 40 of file qmatom.cc.

Translate()

void votca::xtp::QMAtom::Translate ( const Eigen::Vector3d &  shift )

inline

Definition at line 57 of file qmatom.h.

WriteData()

void votca::xtp::QMAtom::WriteData

(

data &

d

)

const

Definition at line 50 of file qmatom.cc.

Friends And Related Symbol Documentation

ECPAOBasis

friend class ECPAOBasis

friend

Definition at line 38 of file qmatom.h.

operator<<

std::ostream & operator<< ( std::ostream &  out, const QMAtom &  atom  )

friend

Definition at line 75 of file qmatom.h.

Member Data Documentation

ecpcharge_

Index votca::xtp::QMAtom::ecpcharge_ = 0

private

Definition at line 87 of file qmatom.h.

element_

std::string votca::xtp::QMAtom::element_

private

Definition at line 84 of file qmatom.h.

index_

Index votca::xtp::QMAtom::index_

private

Definition at line 83 of file qmatom.h.

nuccharge_

Index votca::xtp::QMAtom::nuccharge_ = 0

private

Definition at line 86 of file qmatom.h.

pos_

Eigen::Vector3d votca::xtp::QMAtom::pos_

private

Definition at line 85 of file qmatom.h.

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

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