votca::csg::DLPOLYTrajectoryReader Class Reference

class for reading dlpoly trajectory and configuration files More...

#include <dlpolytrajectoryreader.h>

Inheritance diagram for votca::csg::DLPOLYTrajectoryReader:

Collaboration diagram for votca::csg::DLPOLYTrajectoryReader:

Public Member Functions
bool	Open (const std::string &file) override
	open original trajectory file
bool	FirstFrame (Topology &conf) override
	read in the first frame
bool	NextFrame (Topology &conf) override
	read in the next frame
void	Close () override
	close original trajectory file
void	setFname (std::string name)
std::string	getFname ()
void	setIsConfig (bool isConf)
bool	getIsConfig ()
Public Member Functions inherited from votca::csg::TrajectoryReader
virtual	~TrajectoryReader ()=default

Public Attributes
const tools::DistanceUnit	distance_unit = tools::DistanceUnit::angstroms
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_
std::string	fname_
bool	first_frame_
bool	isConfig_

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

Detailed Description

class for reading dlpoly trajectory and configuration files

This class encapsulates the dlpoly trajectory and configuration reading function and provides an interface to fill a topology class

Definition at line 43 of file dlpolytrajectoryreader.h.

Member Function Documentation

Close()

void votca::csg::DLPOLYTrajectoryReader::Close ( )

overridevirtual

close original trajectory file

Reimplemented from votca::csg::TrajectoryReader.

Definition at line 86 of file dlpolytrajectoryreader.cc.

FirstFrame()

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

overridevirtual

read in the first frame

Implements votca::csg::TrajectoryReader.

Definition at line 88 of file dlpolytrajectoryreader.cc.

getFname()

std::string votca::csg::DLPOLYTrajectoryReader::getFname ( )

inline

Definition at line 71 of file dlpolytrajectoryreader.h.

getIsConfig()

bool votca::csg::DLPOLYTrajectoryReader::getIsConfig ( )

inline

Definition at line 79 of file dlpolytrajectoryreader.h.

NextFrame()

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

overridevirtual

read in the next frame

Implements votca::csg::TrajectoryReader.

Definition at line 95 of file dlpolytrajectoryreader.cc.

Open()

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

overridevirtual

open original trajectory file

Implements votca::csg::TrajectoryReader.

Definition at line 40 of file dlpolytrajectoryreader.cc.

setFname()

void votca::csg::DLPOLYTrajectoryReader::setFname ( std::string name )

inline

set/get the original configuration or trajectory file name: name.dlpc/name.dlph (convention: ".dlpc"="CONFIG", ".dlph"="HISTORY")

Definition at line 67 of file dlpolytrajectoryreader.h.

setIsConfig()

void votca::csg::DLPOLYTrajectoryReader::setIsConfig ( bool isConf )

inline

set/check the flag for the read-in file as configuration, i.e. not trajectory format

Definition at line 75 of file dlpolytrajectoryreader.h.

Member Data Documentation

charge_unit

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

Definition at line 48 of file dlpolytrajectoryreader.h.

distance_unit

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

Definition at line 45 of file dlpolytrajectoryreader.h.

energy_unit

const tools::MolarEnergyUnit votca::csg::DLPOLYTrajectoryReader::energy_unit

Initial value:

=
      tools::MolarEnergyUnit::joules_per_mole

Definition at line 49 of file dlpolytrajectoryreader.h.

first_frame_

bool votca::csg::DLPOLYTrajectoryReader::first_frame_

private

Definition at line 84 of file dlpolytrajectoryreader.h.

fl_

std::ifstream votca::csg::DLPOLYTrajectoryReader::fl_

private

Definition at line 82 of file dlpolytrajectoryreader.h.

fname_

std::string votca::csg::DLPOLYTrajectoryReader::fname_

private

Definition at line 83 of file dlpolytrajectoryreader.h.

force_unit

const tools::MolarForceUnit votca::csg::DLPOLYTrajectoryReader::force_unit

Initial value:

=
      tools::MolarForceUnit::kilojoules_per_mole_angstrom

Definition at line 53 of file dlpolytrajectoryreader.h.

isConfig_

bool votca::csg::DLPOLYTrajectoryReader::isConfig_

private

Definition at line 85 of file dlpolytrajectoryreader.h.

mass_unit

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

Definition at line 46 of file dlpolytrajectoryreader.h.

time_unit

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

Definition at line 47 of file dlpolytrajectoryreader.h.

velocity_unit

const tools::VelocityUnit votca::csg::DLPOLYTrajectoryReader::velocity_unit

Initial value:

=
      tools::VelocityUnit::angstroms_per_picosecond

Definition at line 51 of file dlpolytrajectoryreader.h.

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

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