votca::xtp::Atom Class Reference

#include <atom.h>

Collaboration diagram for votca::xtp::Atom:

Classes
struct	data

Public Member Functions
	Atom (Index resnr, std::string md_atom_name, Index atom_id, Eigen::Vector3d pos, std::string element)
	Atom (Index atom_id, std::string element, Eigen::Vector3d pos)
	Atom (data &d)
Index	getId () const
const std::string &	getName () const
std::string	getElement () const
Index	getResnr () const
void	setResnr (Index resnr)
void	Translate (const Eigen::Vector3d &shift)
void	Rotate (const Eigen::Matrix3d &R, const Eigen::Vector3d &refPos)
const Eigen::Vector3d &	getPos () const
void	setPos (const Eigen::Vector3d &r)
std::string	identify () const
void	WriteData (data &d) const
void	ReadData (const data &d)

Static Public Member Functions
static std::string	GetElementFromString (const std::string &MDName)
static void	SetupCptTable (CptTable &table)

Private Attributes
Index	id_ = -1
std::string	name_ = ""
std::string	element_ = ""
Index	resnr_ = -1
Eigen::Vector3d	pos_ = Eigen::Vector3d::Zero()

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

Detailed Description

Definition at line 35 of file atom.h.

Constructor & Destructor Documentation

Atom() [1/3]

votca::xtp::Atom::Atom	(	Index	resnr,
		std::string	md_atom_name,
		Index	atom_id,
		Eigen::Vector3d	pos,
		std::string	element )

Definition at line 30 of file atom.cc.

Atom() [2/3]

votca::xtp::Atom::Atom	(	Index	atom_id,
		std::string	element,
		Eigen::Vector3d	pos )

Definition at line 68 of file atom.cc.

Atom() [3/3]

votca::xtp::Atom::Atom ( data & d )

inline

Definition at line 51 of file atom.h.

Member Function Documentation

getElement()

std::string votca::xtp::Atom::getElement ( ) const

inline

Definition at line 57 of file atom.h.

GetElementFromString()

std::string votca::xtp::Atom::GetElementFromString ( const std::string & MDName )

static

Definition at line 71 of file atom.cc.

getId()

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

inline

Definition at line 55 of file atom.h.

getName()

const std::string & votca::xtp::Atom::getName ( ) const

inline

Definition at line 56 of file atom.h.

getPos()

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

inline

Definition at line 66 of file atom.h.

getResnr()

Index votca::xtp::Atom::getResnr ( ) const

inline

Definition at line 59 of file atom.h.

identify()

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

inline

Definition at line 69 of file atom.h.

ReadData()

void votca::xtp::Atom::ReadData

(

const data &

d

)

Definition at line 108 of file atom.cc.

Rotate()

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

Definition at line 82 of file atom.cc.

setPos()

void votca::xtp::Atom::setPos ( const Eigen::Vector3d & r )

inline

Definition at line 67 of file atom.h.

setResnr()

void votca::xtp::Atom::setResnr ( Index resnr )

inline

Definition at line 61 of file atom.h.

SetupCptTable()

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

static

Definition at line 88 of file atom.cc.

Translate()

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

inline

Definition at line 62 of file atom.h.

WriteData()

void votca::xtp::Atom::WriteData

(

data &

d

)

const

Definition at line 98 of file atom.cc.

Friends And Related Symbol Documentation

operator<<

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

friend

Definition at line 71 of file atom.h.

Member Data Documentation

element_

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

private

Definition at line 89 of file atom.h.

id_

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

private

Definition at line 86 of file atom.h.

name_

std::string votca::xtp::Atom::name_ = ""

private

Definition at line 87 of file atom.h.

pos_

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

private

Definition at line 91 of file atom.h.

resnr_

Index votca::xtp::Atom::resnr_ = -1

private

Definition at line 90 of file atom.h.

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

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