votca::xtp::QMMolecule Class Reference

#include <qmmolecule.h>

Inheritance diagram for votca::xtp::QMMolecule:

Collaboration diagram for votca::xtp::QMMolecule:

Public Member Functions
	QMMolecule (std::string name, Index id)
	QMMolecule (CheckpointReader &r)
void	LoadFromFile (std::string filename)
void	WriteXYZ (std::string filename, std::string header) const
void	AddContainer (const AtomContainer< QMAtom > &container)
void	ReorderAtomIDs ()
Public Member Functions inherited from votca::xtp::AtomContainer< QMAtom >
	AtomContainer (std::string type, Index id)
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 QMAtom &atom)
const QMAtom &	at (Index index) const
const QMAtom &	operator[] (Index index) const
std::vector< QMAtom >::iterator	begin ()
std::vector< QMAtom >::iterator	end ()
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 ()

Friends
std::ostream &	operator<< (std::ostream &out, const QMMolecule &container)

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

Detailed Description

Definition at line 31 of file qmmolecule.h.

Constructor & Destructor Documentation

QMMolecule() [1/2]

votca::xtp::QMMolecule::QMMolecule ( std::string name, Index id )

inline

Definition at line 33 of file qmmolecule.h.

QMMolecule() [2/2]

votca::xtp::QMMolecule::QMMolecule ( CheckpointReader & r )

inline

Definition at line 35 of file qmmolecule.h.

Member Function Documentation

AddContainer()

void votca::xtp::QMMolecule::AddContainer ( const AtomContainer< QMAtom > & container )

inline

Definition at line 40 of file qmmolecule.h.

LoadFromFile()

void votca::xtp::QMMolecule::LoadFromFile

(

std::string

filename

)

Definition at line 45 of file qmmolecule.cc.

ReorderAtomIDs()

void votca::xtp::QMMolecule::ReorderAtomIDs ( )

inline

Definition at line 51 of file qmmolecule.h.

WriteXYZ()

void votca::xtp::QMMolecule::WriteXYZ	(	std::string	filename,
		std::string	header ) const

Definition at line 37 of file qmmolecule.cc.

Friends And Related Symbol Documentation

operator<<

std::ostream & operator<< ( std::ostream & out, const QMMolecule & container )

friend

Definition at line 59 of file qmmolecule.h.

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

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