Class to represent Atom/Site in electrostatic. More...

#include <staticsite.h>

Inheritance diagram for votca::xtp::StaticSite:

Collaboration diagram for votca::xtp::StaticSite:

[legend]

Classes
struct	data

Public Member Functions
	StaticSite (Index id, std::string element, Eigen::Vector3d pos)

	StaticSite (Index id, std::string element)

	StaticSite (const data &d)

	StaticSite (const QMAtom &atom, double charge)

virtual	~StaticSite ()=default

Index	getId () const

Index	getRank () const

const std::string &	getElement () const

const Eigen::Vector3d &	getPos () const

void	setMultipole (const Vector9d &multipole, Index rank)

void	setCharge (double q)

void	setPos (const Eigen::Vector3d &position)

void	Translate (const Eigen::VectorXd &shift)

virtual void	Rotate (const Eigen::Matrix3d &R, const Eigen::Vector3d &refPos)

double	getCharge () const

const Vector9d &	Q () const

virtual Eigen::Vector3d	getDipole () const

Eigen::Matrix3d	CalculateCartesianMultipole () const

std::string	WriteMpsLine (std::string unit="bohr") const

void	WriteData (data &d) const

void	ReadData (const data &d)

virtual void	setpolarization (const Eigen::Matrix3d &)

virtual std::string	identify () const

Static Public Member Functions
static Eigen::VectorXd	CalculateSphericalMultipole (const Eigen::Matrix3d &quad_cart)

static void	SetupCptTable (CptTable &table)

Protected Member Functions
	StaticSite ()=default

virtual std::string	writepolarization () const

Protected Attributes
Index	id_ = -1

std::string	element_ = ""

Eigen::Vector3d	pos_ = Eigen::Vector3d::Zero()

Index	rank_ = 0

Vector9d	Q_ = Vector9d::Zero()

Friends
std::ostream &	operator<< (std::ostream &out, const StaticSite &site)

Detailed Description

Class to represent Atom/Site in electrostatic.

The units are atomic units, e.g. Bohr, Hartree.

Definition at line 37 of file staticsite.h.

Constructor & Destructor Documentation

◆ StaticSite() [1/5]

votca::xtp::StaticSite::StaticSite	(	Index	id,
		std::string	element,
		Eigen::Vector3d	pos
	)

inline

Definition at line 59 of file staticsite.h.

◆ StaticSite() [2/5]

votca::xtp::StaticSite::StaticSite	(	Index	id,
		std::string	element
	)

inline

Definition at line 62 of file staticsite.h.

◆ StaticSite() [3/5]

votca::xtp::StaticSite::StaticSite ( const data & d )

inline

Definition at line 65 of file staticsite.h.

◆ StaticSite() [4/5]

votca::xtp::StaticSite::StaticSite	(	const QMAtom &	atom,
		double	charge
	)

inline

Definition at line 67 of file staticsite.h.

◆ ~StaticSite()

virtual votca::xtp::StaticSite::~StaticSite ( )

virtualdefault

◆ StaticSite() [5/5]

votca::xtp::StaticSite::StaticSite ( )

protecteddefault

Member Function Documentation

◆ CalculateCartesianMultipole()

Eigen::Matrix3d votca::xtp::StaticSite::CalculateCartesianMultipole ( ) const

Definition at line 37 of file staticsite.cc.

◆ CalculateSphericalMultipole()

Eigen::VectorXd votca::xtp::StaticSite::CalculateSphericalMultipole ( const Eigen::Matrix3d & quad_cart )

static

Definition at line 54 of file staticsite.cc.

◆ getCharge()

double votca::xtp::StaticSite::getCharge ( ) const

inline

Definition at line 99 of file staticsite.h.

◆ getDipole()

virtual Eigen::Vector3d votca::xtp::StaticSite::getDipole ( ) const

inlinevirtual

Reimplemented in votca::xtp::PolarSite.

Definition at line 105 of file staticsite.h.

◆ getElement()

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

inline

Definition at line 79 of file staticsite.h.

◆ getId()

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

inline

Definition at line 77 of file staticsite.h.

◆ getPos()

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

inline

Definition at line 80 of file staticsite.h.

◆ getRank()

Index votca::xtp::StaticSite::getRank ( ) const

inline

Definition at line 78 of file staticsite.h.

◆ identify()

virtual std::string votca::xtp::StaticSite::identify ( ) const

inlinevirtual

Reimplemented in votca::xtp::PolarSite.

Definition at line 120 of file staticsite.h.

◆ Q()

const Vector9d & votca::xtp::StaticSite::Q ( ) const

inline

Definition at line 100 of file staticsite.h.

◆ ReadData()

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

Definition at line 175 of file staticsite.cc.

◆ Rotate()

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

virtual

Reimplemented in votca::xtp::PolarSite.

Definition at line 66 of file staticsite.cc.

◆ setCharge()

void votca::xtp::StaticSite::setCharge ( double q )

inline

Definition at line 87 of file staticsite.h.

◆ setMultipole()

void votca::xtp::StaticSite::setMultipole	(	const Vector9d &	multipole,
		Index	rank
	)

inline

Definition at line 82 of file staticsite.h.

◆ setpolarization()

virtual void votca::xtp::StaticSite::setpolarization ( const Eigen::Matrix3d & )

inlinevirtual

Reimplemented in votca::xtp::PolarSite.

Definition at line 118 of file staticsite.h.

◆ setPos()

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

inline

Definition at line 92 of file staticsite.h.

◆ SetupCptTable()

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

static

Definition at line 134 of file staticsite.cc.

◆ Translate()

void votca::xtp::StaticSite::Translate ( const Eigen::VectorXd & shift )

Definition at line 83 of file staticsite.cc.

◆ WriteData()

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

Definition at line 155 of file staticsite.cc.

◆ WriteMpsLine()

std::string votca::xtp::StaticSite::WriteMpsLine ( std::string unit = "bohr" ) const

Definition at line 100 of file staticsite.cc.

◆ writepolarization()

std::string votca::xtp::StaticSite::writepolarization ( ) const

protectedvirtual

Reimplemented in votca::xtp::PolarSite.

Definition at line 88 of file staticsite.cc.

Friends And Related Symbol Documentation

◆ operator<<

std::ostream & operator<<	(	std::ostream &	out,
		const StaticSite &	site
	)

friend

Definition at line 122 of file staticsite.h.

Member Data Documentation

◆ element_

std::string votca::xtp::StaticSite::element_ = ""

protected

Definition at line 132 of file staticsite.h.

◆ id_

Index votca::xtp::StaticSite::id_ = -1

protected

Definition at line 131 of file staticsite.h.

◆ pos_

Eigen::Vector3d votca::xtp::StaticSite::pos_ = Eigen::Vector3d::Zero()

protected

Definition at line 133 of file staticsite.h.

◆ Q_

Vector9d votca::xtp::StaticSite::Q_ = Vector9d::Zero()

protected

Definition at line 136 of file staticsite.h.

◆ rank_

Index votca::xtp::StaticSite::rank_ = 0

protected

Definition at line 134 of file staticsite.h.

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

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

Classes

Public Member Functions

Static Public Member Functions

Protected Member Functions

Protected Attributes

Friends

Detailed Description

Constructor & Destructor Documentation

◆ StaticSite() [1/5]

◆ StaticSite() [2/5]

◆ StaticSite() [3/5]

◆ StaticSite() [4/5]

◆ ~StaticSite()

◆ StaticSite() [5/5]

Member Function Documentation

◆ CalculateCartesianMultipole()

◆ CalculateSphericalMultipole()

◆ getCharge()

◆ getDipole()

◆ getElement()

◆ getId()

◆ getPos()

◆ getRank()

◆ identify()

◆ Q()

◆ ReadData()

◆ Rotate()

◆ setCharge()

◆ setMultipole()

◆ setpolarization()

◆ setPos()

◆ SetupCptTable()

◆ Translate()

◆ WriteData()

◆ WriteMpsLine()

◆ writepolarization()

Friends And Related Symbol Documentation

◆ operator<<

Member Data Documentation

◆ element_

◆ id_

◆ pos_

◆ Q_

◆ rank_