votca::csg::LAMMPSDumpReader Class Reference

class for reading lammps dump files More...

#include <lammpsdumpreader.h>

Inheritance diagram for votca::csg::LAMMPSDumpReader:

Collaboration diagram for votca::csg::LAMMPSDumpReader:

Public Member Functions
	LAMMPSDumpReader ()=default
	~LAMMPSDumpReader () 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::angstroms
	Assuming units are using 'units real' lammps command.
const tools::TimeUnit	time_unit = tools::TimeUnit::femtoseconds
const tools::MassUnit	mass_unit = tools::MassUnit::grams_per_mole
const tools::MolarEnergyUnit	energy_unit
const tools::ChargeUnit	charge_unit = tools::ChargeUnit::e
const tools::MolarForceUnit	force_unit
const tools::VelocityUnit	velocity_unit

Private Member Functions
void	ReadTimestep (Topology &top)
void	ReadBox (Topology &top)
void	ReadNumAtoms (Topology &top)
void	ReadAtoms (Topology &top, std::string itemline)

Private Attributes
std::ifstream	fl_
std::string	fname_
bool	topology_
Index	natoms_

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 lammps dump files

This class provides the TrajectoryReader + Topology reader interface for lammps dump files

Definition at line 38 of file lammpsdumpreader.h.

Constructor & Destructor Documentation

LAMMPSDumpReader()

votca::csg::LAMMPSDumpReader::LAMMPSDumpReader ( )

default

~LAMMPSDumpReader()

votca::csg::LAMMPSDumpReader::~LAMMPSDumpReader ( )

overridedefault

Member Function Documentation

Close()

void votca::csg::LAMMPSDumpReader::Close ( )

overridevirtual

Reimplemented from votca::csg::TrajectoryReader.

Definition at line 64 of file lammpsdumpreader.cc.

FirstFrame()

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

overridevirtual

read in the first frame

Implements votca::csg::TrajectoryReader.

Definition at line 66 of file lammpsdumpreader.cc.

NextFrame()

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

overridevirtual

read in the next frame

Implements votca::csg::TrajectoryReader.

Definition at line 72 of file lammpsdumpreader.cc.

Open()

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

overridevirtual

open a trejectory file

Implements votca::csg::TrajectoryReader.

Definition at line 55 of file lammpsdumpreader.cc.

ReadAtoms()

void votca::csg::LAMMPSDumpReader::ReadAtoms ( Topology &  top, std::string  itemline  )

private

Definition at line 141 of file lammpsdumpreader.cc.

ReadBox()

void votca::csg::LAMMPSDumpReader::ReadBox ( Topology &  top )

private

Definition at line 114 of file lammpsdumpreader.cc.

ReadNumAtoms()

void votca::csg::LAMMPSDumpReader::ReadNumAtoms ( Topology &  top )

private

Definition at line 131 of file lammpsdumpreader.cc.

ReadTimestep()

void votca::csg::LAMMPSDumpReader::ReadTimestep ( Topology &  top )

private

Definition at line 106 of file lammpsdumpreader.cc.

ReadTopology()

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

overridevirtual

open a topology file

Implements votca::csg::TopologyReader.

Definition at line 38 of file lammpsdumpreader.cc.

Member Data Documentation

charge_unit

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

Definition at line 46 of file lammpsdumpreader.h.

distance_unit

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

Assuming units are using 'units real' lammps command.

Definition at line 41 of file lammpsdumpreader.h.

energy_unit

const tools::MolarEnergyUnit votca::csg::LAMMPSDumpReader::energy_unit

Initial value:

=
      tools::MolarEnergyUnit::kilocalories_per_mole

Definition at line 44 of file lammpsdumpreader.h.

fl_

std::ifstream votca::csg::LAMMPSDumpReader::fl_

private

Definition at line 73 of file lammpsdumpreader.h.

fname_

std::string votca::csg::LAMMPSDumpReader::fname_

private

Definition at line 74 of file lammpsdumpreader.h.

force_unit

const tools::MolarForceUnit votca::csg::LAMMPSDumpReader::force_unit

Initial value:

=
      tools::MolarForceUnit::kilocalories_per_mole_angstrom

Definition at line 47 of file lammpsdumpreader.h.

mass_unit

const tools::MassUnit votca::csg::LAMMPSDumpReader::mass_unit = tools::MassUnit::grams_per_mole

Definition at line 43 of file lammpsdumpreader.h.

natoms_

Index votca::csg::LAMMPSDumpReader::natoms_

private

Definition at line 76 of file lammpsdumpreader.h.

time_unit

const tools::TimeUnit votca::csg::LAMMPSDumpReader::time_unit = tools::TimeUnit::femtoseconds

Definition at line 42 of file lammpsdumpreader.h.

topology_

bool votca::csg::LAMMPSDumpReader::topology_

private

Definition at line 75 of file lammpsdumpreader.h.

velocity_unit

const tools::VelocityUnit votca::csg::LAMMPSDumpReader::velocity_unit

Initial value:

=
      tools::VelocityUnit::angstroms_per_femtosecond

Definition at line 49 of file lammpsdumpreader.h.

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

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