#include <pdbwriter.h>

Inheritance diagram for votca::csg::PDBWriter:

Collaboration diagram for votca::csg::PDBWriter:

[legend]

Public Member Functions
void	Open (std::string file, bool bAppend=false) override

void	Close () override

void	Write (Topology *conf) override

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

void	WriteHeader (std::string header)

void	WriteBox (const Eigen::Matrix3d &box)

Public Member Functions inherited from votca::csg::TrajectoryWriter
	TrajectoryWriter ()=default

virtual	~TrajectoryWriter ()=default

virtual void	Open (std::string, bool=false)

virtual void	Close ()

virtual void	Write (Topology *)

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

Private Member Functions
template<class Atom >
std::string	getName (Atom &atom)

std::string	getName (const Bead &bead)

template<class T , class Atom >
std::string	getResname (T &container, Atom &)

std::string	getResname (Topology &conf, const Bead &bead)

template<class Atom >
Index	getId (Atom &atom)

template<class T , class Atom >
Index	getResId (T &container, Atom &)

Index	getResId (Topology &, const Bead &bead)

template<class Atom >
void	writeSymmetry (Atom &)

void	writeSymmetry (const Bead &bead)

template<class Atom >
Eigen::Vector3d	getPos (Atom &atom)

Eigen::Vector3d	getPos (const Bead &bead)

template<class T >
T &	getIterable (T &container)

BeadContainer &	getIterable (Topology &top)

Private Attributes
std::ofstream	out_

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

Detailed Description

Definition at line 35 of file pdbwriter.h.

Member Function Documentation

◆ Close()

void votca::csg::PDBWriter::Close ( )

overridevirtual

Reimplemented from votca::csg::TrajectoryWriter.

Definition at line 51 of file pdbwriter.cc.

◆ getId()

template<class Atom >

Index votca::csg::PDBWriter::getId ( Atom & atom )

inlineprivate

Definition at line 66 of file pdbwriter.h.

◆ getIterable() [1/2]

template<class T >

T & votca::csg::PDBWriter::getIterable ( T & container )

inlineprivate

Definition at line 92 of file pdbwriter.h.

◆ getIterable() [2/2]

BeadContainer & votca::csg::PDBWriter::getIterable ( Topology & top )

inlineprivate

Definition at line 96 of file pdbwriter.h.

◆ getName() [1/2]

template<class Atom >

std::string votca::csg::PDBWriter::getName ( Atom & atom )

inlineprivate

Definition at line 53 of file pdbwriter.h.

◆ getName() [2/2]

std::string votca::csg::PDBWriter::getName ( const Bead & bead )

inlineprivate

Definition at line 57 of file pdbwriter.h.

◆ getPos() [1/2]

template<class Atom >

Eigen::Vector3d votca::csg::PDBWriter::getPos ( Atom & atom )

inlineprivate

Definition at line 83 of file pdbwriter.h.

◆ getPos() [2/2]

Eigen::Vector3d votca::csg::PDBWriter::getPos ( const Bead & bead )

inlineprivate

Definition at line 87 of file pdbwriter.h.

◆ getResId() [1/2]

template<class T , class Atom >

Index votca::csg::PDBWriter::getResId	(	T &	container,
		Atom &
	)

inlineprivate

Definition at line 71 of file pdbwriter.h.

◆ getResId() [2/2]

Index votca::csg::PDBWriter::getResId	(	Topology &	,
		const Bead &	bead
	)

inlineprivate

Definition at line 74 of file pdbwriter.h.

◆ getResname() [1/2]

template<class T , class Atom >

std::string votca::csg::PDBWriter::getResname	(	T &	container,
		Atom &
	)

inlineprivate

Definition at line 60 of file pdbwriter.h.

◆ getResname() [2/2]

std::string votca::csg::PDBWriter::getResname	(	Topology &	conf,
		const Bead &	bead
	)

private

Definition at line 103 of file pdbwriter.cc.

◆ Open()

void votca::csg::PDBWriter::Open	(	std::string	file,
		bool	bAppend = `false`
	)

overridevirtual

Reimplemented from votca::csg::TrajectoryWriter.

Definition at line 33 of file pdbwriter.cc.

◆ Write()

void votca::csg::PDBWriter::Write ( Topology * conf )

overridevirtual

Reimplemented from votca::csg::TrajectoryWriter.

Definition at line 53 of file pdbwriter.cc.

◆ WriteBox()

void votca::csg::PDBWriter::WriteBox ( const Eigen::Matrix3d & box )

Definition at line 62 of file pdbwriter.cc.

◆ WriteContainer()

template<class T >

void votca::csg::PDBWriter::WriteContainer ( T & container )

inline

Definition at line 102 of file pdbwriter.h.

◆ WriteHeader()

void votca::csg::PDBWriter::WriteHeader ( std::string header )

Definition at line 41 of file pdbwriter.cc.

◆ writeSymmetry() [1/2]

template<class Atom >

void votca::csg::PDBWriter::writeSymmetry ( Atom & )

inlineprivate

Definition at line 77 of file pdbwriter.h.

◆ writeSymmetry() [2/2]

void votca::csg::PDBWriter::writeSymmetry ( const Bead & bead )

private

Definition at line 76 of file pdbwriter.cc.

Member Data Documentation

◆ distance_unit

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

Definition at line 37 of file pdbwriter.h.

◆ out_

std::ofstream votca::csg::PDBWriter::out_

private

Definition at line 98 of file pdbwriter.h.

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

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

Public Member Functions

Public Attributes

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Member Function Documentation

◆ Close()

◆ getId()

◆ getIterable() [1/2]

◆ getIterable() [2/2]

◆ getName() [1/2]

◆ getName() [2/2]

◆ getPos() [1/2]

◆ getPos() [2/2]

◆ getResId() [1/2]

◆ getResId() [2/2]

◆ getResname() [1/2]

◆ getResname() [2/2]

◆ Open()

◆ Write()

◆ WriteBox()

◆ WriteContainer()

◆ WriteHeader()

◆ writeSymmetry() [1/2]

◆ writeSymmetry() [2/2]

Member Data Documentation

◆ distance_unit

◆ out_