#include <atomcontainer.h>

Inheritance diagram for votca::xtp::AtomContainer< T >:

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Collaboration diagram for votca::xtp::AtomContainer< T >:

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Public Types
using	Atom_Type = T
using	iterator = typename std::vector<T>::iterator

Public Member Functions
	AtomContainer (std::string type, Index id)
	AtomContainer (CheckpointReader &r)
virtual	~AtomContainer ()=default
const std::string &	getType () const
void	setType (std::string type)
void	clearAtoms ()
Index	getId () const
Index	size () const
void	push_back (const T &atom)
void	push_back (T &&atom)
const T &	at (Index index) const
T &	at (Index index)
const T &	operator[] (Index index) const
T &	operator[] (Index index)
std::vector< T >::iterator	begin ()
std::vector< T >::iterator	end ()
std::vector< T >::const_iterator	begin () const
std::vector< T >::const_iterator	end () const
const Eigen::Vector3d &	getPos () const
std::pair< Eigen::Vector3d, Eigen::Vector3d >	CalcSpatialMinMax () const
std::vector< std::string >	FindUniqueElements () const
void	Translate (const Eigen::Vector3d &shift)
void	Rotate (const Eigen::Matrix3d &R, const Eigen::Vector3d &ref_pos)
virtual void	WriteToCpt (CheckpointWriter &w) const
virtual void	ReadFromCpt (CheckpointReader &r)
void	calcPos ()

Protected Attributes
std::vector< T >	atomlist_
std::string	type_
Index	id_

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

Detailed Description

template<class T>
class votca::xtp::AtomContainer< T >

Definition at line 48 of file atomcontainer.h.

Member Typedef Documentation

◆ Atom_Type

template<class T>

using votca::xtp::AtomContainer< T >::Atom_Type = T

Definition at line 52 of file atomcontainer.h.

◆ iterator

template<class T>

using votca::xtp::AtomContainer< T >::iterator = typename std::vector<T>::iterator

Definition at line 57 of file atomcontainer.h.

Constructor & Destructor Documentation

◆ AtomContainer() [1/2]

template<class T>

votca::xtp::AtomContainer< T >::AtomContainer	(	std::string	type,
		Index	id )

inline

Definition at line 50 of file atomcontainer.h.

◆ AtomContainer() [2/2]

template<class T>

votca::xtp::AtomContainer< T >::AtomContainer ( CheckpointReader & r )

inline

Definition at line 54 of file atomcontainer.h.

◆ ~AtomContainer()

template<class T>

virtual votca::xtp::AtomContainer< T >::~AtomContainer ( )

virtualdefault

Member Function Documentation

◆ at() [1/2]

template<class T>

T & votca::xtp::AtomContainer< T >::at ( Index index )

inline

Definition at line 79 of file atomcontainer.h.

◆ at() [2/2]

template<class T>

const T & votca::xtp::AtomContainer< T >::at ( Index index ) const

inline

Definition at line 78 of file atomcontainer.h.

◆ begin() [1/2]

template<class T>

std::vector< T >::iterator votca::xtp::AtomContainer< T >::begin ( )

inline

Definition at line 84 of file atomcontainer.h.

◆ begin() [2/2]

template<class T>

std::vector< T >::const_iterator votca::xtp::AtomContainer< T >::begin ( ) const

inline

Definition at line 87 of file atomcontainer.h.

◆ calcPos()

template<class T>

void votca::xtp::AtomContainer< T >::calcPos ( )

inline

Definition at line 189 of file atomcontainer.h.

◆ CalcSpatialMinMax()

template<class T>

std::pair< Eigen::Vector3d, Eigen::Vector3d > votca::xtp::AtomContainer< T >::CalcSpatialMinMax ( ) const

inline

Definition at line 98 of file atomcontainer.h.

◆ clearAtoms()

template<class T>

void votca::xtp::AtomContainer< T >::clearAtoms ( )

inline

Definition at line 63 of file atomcontainer.h.

◆ end() [1/2]

template<class T>

std::vector< T >::iterator votca::xtp::AtomContainer< T >::end ( )

inline

Definition at line 85 of file atomcontainer.h.

◆ end() [2/2]

template<class T>

std::vector< T >::const_iterator votca::xtp::AtomContainer< T >::end ( ) const

inline

Definition at line 90 of file atomcontainer.h.

◆ FindUniqueElements()

template<class T>

std::vector< std::string > votca::xtp::AtomContainer< T >::FindUniqueElements ( ) const

inline

Definition at line 130 of file atomcontainer.h.

◆ getId()

template<class T>

Index votca::xtp::AtomContainer< T >::getId ( ) const

inline

Definition at line 65 of file atomcontainer.h.

◆ getPos()

template<class T>

const Eigen::Vector3d & votca::xtp::AtomContainer< T >::getPos ( ) const

inline

Definition at line 94 of file atomcontainer.h.

◆ getType()

template<class T>

const std::string & votca::xtp::AtomContainer< T >::getType ( ) const

inline

Definition at line 59 of file atomcontainer.h.

◆ operator[]() [1/2]

template<class T>

T & votca::xtp::AtomContainer< T >::operator[] ( Index index )

inline

Definition at line 82 of file atomcontainer.h.

◆ operator[]() [2/2]

template<class T>

const T & votca::xtp::AtomContainer< T >::operator[] ( Index index ) const

inline

Definition at line 81 of file atomcontainer.h.

◆ push_back() [1/2]

template<class T>

void votca::xtp::AtomContainer< T >::push_back ( const T & atom )

inline

Definition at line 69 of file atomcontainer.h.

◆ push_back() [2/2]

template<class T>

void votca::xtp::AtomContainer< T >::push_back ( T && atom )

inline

Definition at line 73 of file atomcontainer.h.

◆ ReadFromCpt()

template<class T>

virtual void votca::xtp::AtomContainer< T >::ReadFromCpt ( CheckpointReader & r )

inlinevirtual

Reimplemented in votca::xtp::Segment.

Definition at line 168 of file atomcontainer.h.

◆ Rotate()

template<class T>

void votca::xtp::AtomContainer< T >::Rotate	(	const Eigen::Matrix3d &	R,
		const Eigen::Vector3d &	ref_pos )

inline

Definition at line 148 of file atomcontainer.h.

◆ setType()

template<class T>

void votca::xtp::AtomContainer< T >::setType ( std::string type )

inline

Definition at line 61 of file atomcontainer.h.

◆ size()

template<class T>

Index votca::xtp::AtomContainer< T >::size ( ) const

inline

Definition at line 67 of file atomcontainer.h.

◆ Translate()

template<class T>

void votca::xtp::AtomContainer< T >::Translate ( const Eigen::Vector3d & shift )

inline

Definition at line 141 of file atomcontainer.h.

◆ WriteToCpt()

template<class T>

virtual void votca::xtp::AtomContainer< T >::WriteToCpt ( CheckpointWriter & w ) const

inlinevirtual

Reimplemented in votca::xtp::Segment.

Definition at line 155 of file atomcontainer.h.

Member Data Documentation

◆ atomlist_

template<class T>

std::vector<T> votca::xtp::AtomContainer< T >::atomlist_

protected

Definition at line 202 of file atomcontainer.h.

◆ id_

template<class T>

Index votca::xtp::AtomContainer< T >::id_

protected

Definition at line 204 of file atomcontainer.h.

◆ pos_

template<class T>

Eigen::Vector3d votca::xtp::AtomContainer< T >::pos_ = Eigen::Vector3d::Zero()

private

Definition at line 207 of file atomcontainer.h.

◆ type_

template<class T>

std::string votca::xtp::AtomContainer< T >::type_

protected

Definition at line 203 of file atomcontainer.h.

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

xtp/include/votca/xtp/atomcontainer.h

Public Types

Public Member Functions

Protected Attributes

Private Attributes

Detailed Description

Member Typedef Documentation

◆ Atom_Type

◆ iterator

Constructor & Destructor Documentation

◆ AtomContainer() [1/2]

◆ AtomContainer() [2/2]

◆ ~AtomContainer()

Member Function Documentation

◆ at() [1/2]

◆ at() [2/2]

◆ begin() [1/2]

◆ begin() [2/2]

◆ calcPos()

◆ CalcSpatialMinMax()

◆ clearAtoms()

◆ end() [1/2]

◆ end() [2/2]

◆ FindUniqueElements()

◆ getId()

◆ getPos()

◆ getType()

◆ operator[]() [1/2]

◆ operator[]() [2/2]

◆ push_back() [1/2]

◆ push_back() [2/2]

◆ ReadFromCpt()

◆ Rotate()

◆ setType()

◆ size()

◆ Translate()

◆ WriteToCpt()

Member Data Documentation

◆ atomlist_

◆ id_

◆ pos_

◆ type_