votca::csg::GROReader Class Reference

reader for gro files More...

#include <groreader.h>

Inheritance diagram for votca::csg::GROReader:

Collaboration diagram for votca::csg::GROReader:

Public Member Functions
	GROReader ()=default
	~GROReader () override=default
bool	ReadTopology (std::string file, Topology &top) override
	open a topology file
bool	Open (const std::string &file) override
	open a trejectory file
bool	FirstFrame (Topology &top) override
	read in the first frame
bool	NextFrame (Topology &top) override
	read in the next frame
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::nanometers
const tools::MassUnit	mass_unit = tools::MassUnit::atomic_mass_units
const tools::TimeUnit	time_unit = tools::TimeUnit::picoseconds
const tools::ChargeUnit	charge_unit = tools::ChargeUnit::e
const tools::MolarEnergyUnit	energy_unit
const tools::VelocityUnit	velocity_unit
const tools::MolarForceUnit	force_unit

Private Attributes
std::ifstream	fl_
bool	topology_

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

reader for gro files

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

Definition at line 43 of file groreader.h.

Constructor & Destructor Documentation

GROReader()

votca::csg::GROReader::GROReader ( )

default

~GROReader()

votca::csg::GROReader::~GROReader ( )

overridedefault

Member Function Documentation

Close()

void votca::csg::GROReader::Close ( )

overridevirtual

Reimplemented from votca::csg::TrajectoryReader.

Definition at line 61 of file groreader.cc.

FirstFrame()

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

overridevirtual

read in the first frame

Implements votca::csg::TrajectoryReader.

Definition at line 63 of file groreader.cc.

NextFrame()

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

overridevirtual

read in the next frame

Implements votca::csg::TrajectoryReader.

Definition at line 69 of file groreader.cc.

Open()

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

overridevirtual

open a trejectory file

Implements votca::csg::TrajectoryReader.

Definition at line 53 of file groreader.cc.

ReadTopology()

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

overridevirtual

open a topology file

Implements votca::csg::TopologyReader.

Definition at line 37 of file groreader.cc.

Member Data Documentation

charge_unit

const tools::ChargeUnit votca::csg::GROReader::charge_unit = tools::ChargeUnit::e

Definition at line 48 of file groreader.h.

distance_unit

const tools::DistanceUnit votca::csg::GROReader::distance_unit = tools::DistanceUnit::nanometers

Definition at line 45 of file groreader.h.

energy_unit

const tools::MolarEnergyUnit votca::csg::GROReader::energy_unit

Initial value:

=
      tools::MolarEnergyUnit::kilojoules_per_mole

Definition at line 49 of file groreader.h.

fl_

std::ifstream votca::csg::GROReader::fl_

private

Definition at line 72 of file groreader.h.

force_unit

const tools::MolarForceUnit votca::csg::GROReader::force_unit

Initial value:

=
      tools::MolarForceUnit::kilojoules_per_mole_nanometer

Definition at line 53 of file groreader.h.

mass_unit

const tools::MassUnit votca::csg::GROReader::mass_unit = tools::MassUnit::atomic_mass_units

Definition at line 46 of file groreader.h.

time_unit

const tools::TimeUnit votca::csg::GROReader::time_unit = tools::TimeUnit::picoseconds

Definition at line 47 of file groreader.h.

topology_

bool votca::csg::GROReader::topology_

private

Definition at line 73 of file groreader.h.

velocity_unit

const tools::VelocityUnit votca::csg::GROReader::velocity_unit

Initial value:

=
      tools::VelocityUnit::nanometers_per_picosecond

Definition at line 51 of file groreader.h.

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

• csg/src/libcsg/modules/io/groreader.h
• csg/src/libcsg/modules/io/groreader.cc