votca::csg::GMXTrajectoryReader Class Reference

class for reading gromacs trajectory files More...

#include <gmxtrajectoryreader.h>

Inheritance diagram for votca::csg::GMXTrajectoryReader:

Collaboration diagram for votca::csg::GMXTrajectoryReader:

Public Member Functions
	GMXTrajectoryReader ()=default
bool	Open (const std::string &file) override
	open a trejectory file
bool	FirstFrame (Topology &conf) override
	read in the first frame
bool	NextFrame (Topology &conf) override
	read in the next frame
void	Close () override
Public Member Functions inherited from votca::csg::TrajectoryReader
virtual	~TrajectoryReader ()=default

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::string	filename_
t_trxstatus *	gmx_status_
t_trxframe	gmx_frame_
	gmx frame

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

Detailed Description

class for reading gromacs trajectory files

This class provides the TrajectoryReader interface and encapsulates the trajectory reading function of gromacs

Definition at line 50 of file gmxtrajectoryreader.h.

Constructor & Destructor Documentation

GMXTrajectoryReader()

votca::csg::GMXTrajectoryReader::GMXTrajectoryReader ( )

default

Member Function Documentation

Close()

void votca::csg::GMXTrajectoryReader::Close ( )

overridevirtual

Reimplemented from votca::csg::TrajectoryReader.

Definition at line 41 of file gmxtrajectoryreader.cc.

FirstFrame()

bool votca::csg::GMXTrajectoryReader::FirstFrame ( Topology & conf )

overridevirtual

read in the first frame

Implements votca::csg::TrajectoryReader.

Definition at line 43 of file gmxtrajectoryreader.cc.

NextFrame()

bool votca::csg::GMXTrajectoryReader::NextFrame ( Topology & conf )

overridevirtual

read in the next frame

Implements votca::csg::TrajectoryReader.

Definition at line 96 of file gmxtrajectoryreader.cc.

Open()

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

overridevirtual

open a trejectory file

Implements votca::csg::TrajectoryReader.

Definition at line 36 of file gmxtrajectoryreader.cc.

Member Data Documentation

charge_unit

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

Definition at line 57 of file gmxtrajectoryreader.h.

distance_unit

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

Definition at line 54 of file gmxtrajectoryreader.h.

energy_unit

const tools::MolarEnergyUnit votca::csg::GMXTrajectoryReader::energy_unit

Initial value:

=
      tools::MolarEnergyUnit::kilojoules_per_mole

Definition at line 58 of file gmxtrajectoryreader.h.

filename_

std::string votca::csg::GMXTrajectoryReader::filename_

private

Definition at line 75 of file gmxtrajectoryreader.h.

force_unit

const tools::MolarForceUnit votca::csg::GMXTrajectoryReader::force_unit

Initial value:

=
      tools::MolarForceUnit::kilojoules_per_mole_nanometer

Definition at line 62 of file gmxtrajectoryreader.h.

gmx_frame_

t_trxframe votca::csg::GMXTrajectoryReader::gmx_frame_

private

gmx frame

Definition at line 80 of file gmxtrajectoryreader.h.

gmx_status_

t_trxstatus* votca::csg::GMXTrajectoryReader::gmx_status_

private

Definition at line 78 of file gmxtrajectoryreader.h.

mass_unit

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

Definition at line 55 of file gmxtrajectoryreader.h.

time_unit

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

Definition at line 56 of file gmxtrajectoryreader.h.

velocity_unit

const tools::VelocityUnit votca::csg::GMXTrajectoryReader::velocity_unit

Initial value:

=
      tools::VelocityUnit::nanometers_per_picosecond

Definition at line 60 of file gmxtrajectoryreader.h.

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

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