votca 2024-dev
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Public Types | Public Member Functions | Protected Attributes | Private Attributes | List of all members
votca::xtp::AtomContainer< T > Class Template Reference

#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:
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