class for reading xyz files More...

#include <xyzreader.h>

Inheritance diagram for votca::csg::XYZReader:

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Collaboration diagram for votca::csg::XYZReader:

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Public Member Functions
	XYZReader ()=default

	~XYZReader () override=default

bool	ReadTopology (std::string file, Topology &top) override
	open a topology file

bool	Open (const std::string &file) override
	open a trajectory file

bool	FirstFrame (Topology &top) override
	read in the first frame

bool	NextFrame (Topology &top) override
	read in the next frame

template<class T >
void	ReadFile (T &container)

void	Close () override

Public Member Functions inherited from votca::csg::TrajectoryReader
virtual	~TrajectoryReader ()=default

virtual bool	Open (const std::string &file)=0
	open a trejectory file

virtual void	Close ()

virtual bool	FirstFrame (Topology &top)=0
	read in the first frame

virtual bool	NextFrame (Topology &top)=0
	read in the next frame

Public Member Functions inherited from votca::csg::TopologyReader
virtual	~TopologyReader ()=default

virtual bool	ReadTopology (std::string file, Topology &top)=0
	open, read and close topology file

Public Attributes
const tools::DistanceUnit	distance_unit = tools::DistanceUnit::angstroms

Private Member Functions
template<class T >
Index	getContainerSize (T &container)

Index	getContainerSize (Topology &container)

template<bool topology, class T >
void	AddAtom (T &container, std::string name, Index id, const Eigen::Vector3d &pos)

template<bool topology, class T >
void	AddAtom (Topology &container, std::string name, Index id, const Eigen::Vector3d &pos)

template<bool topology, class T >
bool	ReadFrame (T &container)

Private Attributes
std::ifstream	fl_

std::string	file_

Index	line_

Additional Inherited Members
Static Public Member Functions inherited from votca::csg::TrajectoryReader
static void	RegisterPlugins (void)

Static Public Member Functions inherited from votca::csg::TopologyReader
static void	RegisterPlugins (void)

Detailed Description

class for reading xyz files

This class provides the TrajectoryReader + Topology reader interface for xyz files

Definition at line 46 of file xyzreader.h.

Constructor & Destructor Documentation

◆ XYZReader()

votca::csg::XYZReader::XYZReader ( )

default

◆ ~XYZReader()

votca::csg::XYZReader::~XYZReader ( )

overridedefault

Member Function Documentation

◆ AddAtom() [1/2]

template<bool topology, class T >

void votca::csg::XYZReader::AddAtom	(	T &	container,
		std::string	name,
		Index	id,
		const Eigen::Vector3d &	pos
	)

inlineprivate

Definition at line 81 of file xyzreader.h.

◆ AddAtom() [2/2]

template<bool topology, class T >

void votca::csg::XYZReader::AddAtom	(	Topology &	container,
		std::string	name,
		Index	id,
		const Eigen::Vector3d &	pos
	)

inlineprivate

Definition at line 91 of file xyzreader.h.

◆ Close()

void votca::csg::XYZReader::Close ( )

overridevirtual

Reimplemented from votca::csg::TrajectoryReader.

Definition at line 62 of file xyzreader.cc.

◆ FirstFrame()

bool votca::csg::XYZReader::FirstFrame ( Topology & top )

overridevirtual

read in the first frame

Implements votca::csg::TrajectoryReader.

Definition at line 64 of file xyzreader.cc.

◆ getContainerSize() [1/2]

template<class T >

Index votca::csg::XYZReader::getContainerSize ( T & container )

inlineprivate

Definition at line 74 of file xyzreader.h.

◆ getContainerSize() [2/2]

Index votca::csg::XYZReader::getContainerSize ( Topology & container )

inlineprivate

Definition at line 78 of file xyzreader.h.

◆ NextFrame()

bool votca::csg::XYZReader::NextFrame ( Topology & top )

overridevirtual

read in the next frame

Implements votca::csg::TrajectoryReader.

Definition at line 66 of file xyzreader.cc.

◆ Open()

bool votca::csg::XYZReader::Open ( const std::string & file )

overridevirtual

open a trajectory file

Implements votca::csg::TrajectoryReader.

Definition at line 52 of file xyzreader.cc.

◆ ReadFile()

template<class T >

void votca::csg::XYZReader::ReadFile ( T & container )

inline

Definition at line 64 of file xyzreader.h.

◆ ReadFrame()

template<bool topology, class T >

bool votca::csg::XYZReader::ReadFrame ( T & container )

inlineprivate

Definition at line 114 of file xyzreader.h.

◆ ReadTopology()

bool votca::csg::XYZReader::ReadTopology	(	std::string	file,
		Topology &	top
	)

overridevirtual

open a topology file

Implements votca::csg::TopologyReader.

Definition at line 35 of file xyzreader.cc.

Member Data Documentation

◆ distance_unit

const tools::DistanceUnit votca::csg::XYZReader::distance_unit = tools::DistanceUnit::angstroms

Definition at line 48 of file xyzreader.h.

◆ file_

std::string votca::csg::XYZReader::file_

private

Definition at line 109 of file xyzreader.h.

◆ fl_

std::ifstream votca::csg::XYZReader::fl_

private

Definition at line 108 of file xyzreader.h.

◆ line_

Index votca::csg::XYZReader::line_

private

Definition at line 110 of file xyzreader.h.

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

csg/include/votca/csg/xyzreader.h
csg/src/libcsg/modules/io/xyzreader.cc

Public Member Functions

Public Attributes

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ XYZReader()

◆ ~XYZReader()

Member Function Documentation

◆ AddAtom() [1/2]

◆ AddAtom() [2/2]

◆ Close()

◆ FirstFrame()

◆ getContainerSize() [1/2]

◆ getContainerSize() [2/2]

◆ NextFrame()

◆ Open()

◆ ReadFile()

◆ ReadFrame()

◆ ReadTopology()

Member Data Documentation

◆ distance_unit

◆ file_

◆ fl_

◆ line_