container for QM atoms More...

#include <qmatom.h>

Collaboration diagram for votca::xtp::QMAtom:

[legend]

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
bool	hasExternalBond () const
const Eigen::Vector3d &	getExternalBondDirection () const
void	setExternalBondDirection (const Eigen::Vector3d &dir)
void	clearExternalBond ()
Index	getExternalBondPartnerSegmentId () const
void	setExternalBondPartnerSegmentId (Index segment_id)
const Index *	getBondedPartnerIds () const
void	AddBondedPartner (Index partner_id)
void	setBondedPartnerIds (const Index(&ids)[kMaxBondedPartners])
std::string	identify () const
void	WriteData (data &d) const
void	ReadData (const data &d)

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

Static Public Attributes
static constexpr Index	kMaxBondedPartners = 4

Private Attributes
Index	index_
std::string	element_
Eigen::Vector3d	pos_
Index	nuccharge_ = 0
Index	ecpcharge_ = 0
bool	has_external_bond_ = false
Eigen::Vector3d	external_bond_direction_ = Eigen::Vector3d::Zero()
Index	external_bond_partner_segment_id_ = -1
Index	bonded_partner_ids_ [kMaxBondedPartners] = {-1, -1, -1, -1}

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

◆ AddBondedPartner()

void votca::xtp::QMAtom::AddBondedPartner ( Index partner_id )

inline

Definition at line 161 of file qmatom.h.

◆ clearExternalBond()

void votca::xtp::QMAtom::clearExternalBond ( )

inline

Definition at line 122 of file qmatom.h.

◆ getBondedPartnerIds()

const Index * votca::xtp::QMAtom::getBondedPartnerIds ( ) const

inline

Definition at line 160 of file qmatom.h.

◆ getElement()

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

inline

Definition at line 73 of file qmatom.h.

◆ getElementNumber()

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

inline

Definition at line 81 of file qmatom.h.

◆ getExternalBondDirection()

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

inline

Definition at line 93 of file qmatom.h.

◆ getExternalBondPartnerSegmentId()

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

inline

Definition at line 142 of file qmatom.h.

◆ getId()

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

inline

Definition at line 75 of file qmatom.h.

◆ getNuccharge()

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

inline

Definition at line 79 of file qmatom.h.

◆ getPos()

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

inline

Definition at line 65 of file qmatom.h.

◆ hasExternalBond()

bool votca::xtp::QMAtom::hasExternalBond ( ) const

inline

Definition at line 92 of file qmatom.h.

◆ identify()

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

inline

Definition at line 187 of file qmatom.h.

◆ ReadData()

void votca::xtp::QMAtom::ReadData ( const data & d )

Definition at line 86 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.

◆ setBondedPartnerIds()

void votca::xtp::QMAtom::setBondedPartnerIds ( const Index(&) ids[kMaxBondedPartners] )

inline

Definition at line 181 of file qmatom.h.

◆ setExternalBondDirection()

void votca::xtp::QMAtom::setExternalBondDirection ( const Eigen::Vector3d & dir )

inline

Definition at line 96 of file qmatom.h.

◆ setExternalBondPartnerSegmentId()

void votca::xtp::QMAtom::setExternalBondPartnerSegmentId ( Index segment_id )

inline

Definition at line 145 of file qmatom.h.

◆ setID()

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

inline

Definition at line 77 of file qmatom.h.

◆ setPos()

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

inline

Definition at line 71 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 67 of file qmatom.h.

◆ WriteData()

void votca::xtp::QMAtom::WriteData ( data & d ) const

Definition at line 68 of file qmatom.cc.

◆ 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 189 of file qmatom.h.

Member Data Documentation

◆ bonded_partner_ids_

Index votca::xtp::QMAtom::bonded_partner_ids_[kMaxBondedPartners] = {-1, -1, -1, -1}

private

Definition at line 205 of file qmatom.h.

◆ ecpcharge_

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

private

Definition at line 201 of file qmatom.h.

◆ element_

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

private

Definition at line 198 of file qmatom.h.

◆ external_bond_direction_

Eigen::Vector3d votca::xtp::QMAtom::external_bond_direction_ = Eigen::Vector3d::Zero()

private

Definition at line 203 of file qmatom.h.

◆ external_bond_partner_segment_id_

Index votca::xtp::QMAtom::external_bond_partner_segment_id_ = -1

private

Definition at line 204 of file qmatom.h.

◆ has_external_bond_

bool votca::xtp::QMAtom::has_external_bond_ = false

private

Definition at line 202 of file qmatom.h.

◆ index_

Index votca::xtp::QMAtom::index_

private

Definition at line 197 of file qmatom.h.

◆ kMaxBondedPartners

Index votca::xtp::QMAtom::kMaxBondedPartners = 4

staticconstexpr

Definition at line 43 of file qmatom.h.

◆ nuccharge_

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

private

Definition at line 200 of file qmatom.h.

◆ pos_

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

private

Definition at line 199 of file qmatom.h.

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

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

Classes

Public Member Functions

Static Public Member Functions

Static Public Attributes

Private Attributes

Friends

Detailed Description

Constructor & Destructor Documentation

◆ QMAtom() [1/2]

◆ QMAtom() [2/2]

Member Function Documentation

◆ AddBondedPartner()

◆ clearExternalBond()

◆ getBondedPartnerIds()

◆ getElement()

◆ getElementNumber()

◆ getExternalBondDirection()

◆ getExternalBondPartnerSegmentId()

◆ getId()

◆ getNuccharge()

◆ getPos()

◆ hasExternalBond()

◆ identify()

◆ ReadData()

◆ Rotate()

◆ setBondedPartnerIds()

◆ setExternalBondDirection()

◆ setExternalBondPartnerSegmentId()

◆ setID()

◆ setPos()

◆ SetupCptTable()

◆ Translate()

◆ WriteData()

Friends And Related Symbol Documentation

◆ ECPAOBasis

◆ operator<<

Member Data Documentation

◆ bonded_partner_ids_

◆ ecpcharge_

◆ element_

◆ external_bond_direction_

◆ external_bond_partner_segment_id_

◆ has_external_bond_

◆ index_

◆ kMaxBondedPartners

◆ nuccharge_

◆ pos_