votca::csg::LAMMPSDumpWriter Class Reference

#include <lammpsdumpwriter.h>

Inheritance diagram for votca::csg::LAMMPSDumpWriter:

Collaboration diagram for votca::csg::LAMMPSDumpWriter:

Public Member Functions
void	Open (std::string file, bool bAppend=false) override
void	Close () override
void	Write (Topology *conf) override
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
	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 Attributes
FILE *	out_

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

Detailed Description

Definition at line 34 of file lammpsdumpwriter.h.

Member Function Documentation

Close()

void votca::csg::LAMMPSDumpWriter::Close ( )

overridevirtual

Reimplemented from votca::csg::TrajectoryWriter.

Definition at line 33 of file lammpsdumpwriter.cc.

Open()

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

overridevirtual

Reimplemented from votca::csg::TrajectoryWriter.

Definition at line 29 of file lammpsdumpwriter.cc.

Write()

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

overridevirtual

Reimplemented from votca::csg::TrajectoryWriter.

Definition at line 35 of file lammpsdumpwriter.cc.

Member Data Documentation

charge_unit

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

Definition at line 42 of file lammpsdumpwriter.h.

distance_unit

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

Assuming units are using 'units real' lammps command.

Definition at line 37 of file lammpsdumpwriter.h.

energy_unit

const tools::MolarEnergyUnit votca::csg::LAMMPSDumpWriter::energy_unit

Initial value:

=
      tools::MolarEnergyUnit::kilocalories_per_mole

Definition at line 40 of file lammpsdumpwriter.h.

force_unit

const tools::MolarForceUnit votca::csg::LAMMPSDumpWriter::force_unit

Initial value:

=
      tools::MolarForceUnit::kilocalories_per_mole_angstrom

Definition at line 43 of file lammpsdumpwriter.h.

mass_unit

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

Definition at line 39 of file lammpsdumpwriter.h.

out_

FILE* votca::csg::LAMMPSDumpWriter::out_

private

Definition at line 54 of file lammpsdumpwriter.h.

time_unit

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

Definition at line 38 of file lammpsdumpwriter.h.

velocity_unit

const tools::VelocityUnit votca::csg::LAMMPSDumpWriter::velocity_unit

Initial value:

=
      tools::VelocityUnit::angstroms_per_femtosecond

Definition at line 45 of file lammpsdumpwriter.h.

---

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

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