votca::xtp::ClassicalSegment< T > Class Template Reference

#include <classicalsegment.h>

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

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

Public Member Functions
	ClassicalSegment (std::string name, Index id)
	ClassicalSegment (CheckpointReader &r)
void	LoadFromFile (std::string filename)
void	WriteMPS (std::string filename, std::string header) const
double	CalcTotalQ () const
std::string	identify () const
Eigen::Vector3d	CalcDipole () const
bool	hasChargeResponse () const
const ChargeResponse &	getChargeResponse () const
void	setChargeResponse (const ChargeResponse &cr)
void	WriteToCpt (CheckpointWriter &w) const override
void	ReadFromCpt (CheckpointReader &r) override
bool	IsCharged () const
bool	IsPolarizable () const
Eigen::Vector3d	CalcStaticDipole () const
std::string	identify () const
std::string	identify () const
bool	IsPolarizable () const
bool	IsPolarizable () const
Public Member Functions inherited from votca::xtp::AtomContainer< T >
	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)
void	calcPos ()

Private Member Functions
void	ReadChargeResponseFromCpt (CheckpointReader &r)

Private Attributes
ChargeResponse	chargeresponse_

Friends
std::ostream &	operator<< (std::ostream &out, const ClassicalSegment< T > &container)

Additional Inherited Members
Public Types inherited from votca::xtp::AtomContainer< T >
using	Atom_Type = T
using	iterator = typename std::vector<T>::iterator
Protected Attributes inherited from votca::xtp::AtomContainer< T >
std::vector< T >	atomlist_
std::string	type_
Index	id_

Detailed Description

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

Definition at line 33 of file classicalsegment.h.

Constructor & Destructor Documentation

ClassicalSegment() [1/2]

template<class T>

votca::xtp::ClassicalSegment< T >::ClassicalSegment ( std::string name, Index id )

inline

Definition at line 35 of file classicalsegment.h.

ClassicalSegment() [2/2]

template<class T>

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

inline

Definition at line 37 of file classicalsegment.h.

Member Function Documentation

CalcDipole()

template<class T>

Eigen::Vector3d votca::xtp::ClassicalSegment< T >::CalcDipole

(

)

const

Definition at line 161 of file classicalsegment.cc.

CalcStaticDipole()

template<class T>

Eigen::Vector3d votca::xtp::ClassicalSegment< T >::CalcStaticDipole

(

)

const

Definition at line 173 of file classicalsegment.cc.

CalcTotalQ()

template<class T>

double votca::xtp::ClassicalSegment< T >::CalcTotalQ

(

)

const

Definition at line 152 of file classicalsegment.cc.

getChargeResponse()

template<class T>

const ChargeResponse & votca::xtp::ClassicalSegment< T >::getChargeResponse ( ) const

inline

Definition at line 66 of file classicalsegment.h.

hasChargeResponse()

template<class T>

bool votca::xtp::ClassicalSegment< T >::hasChargeResponse ( ) const

inline

Definition at line 65 of file classicalsegment.h.

identify() [1/3]

template<class T>

std::string votca::xtp::ClassicalSegment< T >::identify

(

)

const

Definition at line 275 of file classicalsegment.cc.

identify() [2/3]

std::string votca::xtp::ClassicalSegment< StaticSite >::identify

(

)

const

Definition at line 284 of file classicalsegment.cc.

identify() [3/3]

std::string votca::xtp::ClassicalSegment< PolarSite >::identify

(

)

const

Definition at line 280 of file classicalsegment.cc.

IsCharged()

template<class T>

bool votca::xtp::ClassicalSegment< T >::IsCharged

(

)

const

Definition at line 290 of file classicalsegment.cc.

IsPolarizable() [1/3]

template<class T>

bool votca::xtp::ClassicalSegment< T >::IsPolarizable

(

)

const

Definition at line 300 of file classicalsegment.cc.

IsPolarizable() [2/3]

bool votca::xtp::ClassicalSegment< StaticSite >::IsPolarizable

(

)

const

Definition at line 317 of file classicalsegment.cc.

IsPolarizable() [3/3]

bool votca::xtp::ClassicalSegment< PolarSite >::IsPolarizable

(

)

const

Definition at line 305 of file classicalsegment.cc.

LoadFromFile()

template<class T>

void votca::xtp::ClassicalSegment< T >::LoadFromFile

(

std::string

filename

)

Definition at line 43 of file classicalsegment.cc.

ReadChargeResponseFromCpt()

template<class T>

void votca::xtp::ClassicalSegment< T >::ReadChargeResponseFromCpt ( CheckpointReader & r )

private

Definition at line 249 of file classicalsegment.cc.

ReadFromCpt()

template<class T>

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

overridevirtual

Reimplemented from votca::xtp::AtomContainer< T >.

Definition at line 243 of file classicalsegment.cc.

setChargeResponse()

template<class T>

void votca::xtp::ClassicalSegment< T >::setChargeResponse

(

const ChargeResponse &

cr

)

Definition at line 206 of file classicalsegment.cc.

WriteMPS()

template<class T>

void votca::xtp::ClassicalSegment< T >::WriteMPS	(	std::string	filename,
		std::string	header ) const

Definition at line 185 of file classicalsegment.cc.

WriteToCpt()

template<class T>

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

overridevirtual

Reimplemented from votca::xtp::AtomContainer< T >.

Definition at line 227 of file classicalsegment.cc.

Friends And Related Symbol Documentation

operator<<

template<class T>

std::ostream & operator<< ( std::ostream & out, const ClassicalSegment< T > & container )

friend

Definition at line 51 of file classicalsegment.h.

Member Data Documentation

chargeresponse_

template<class T>

ChargeResponse votca::xtp::ClassicalSegment< T >::chargeresponse_

private

Definition at line 80 of file classicalsegment.h.

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

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