votca 2025.1-dev
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votca::csg::GROWriter Class Reference

#include <growriter.h>

Inheritance diagram for votca::csg::GROWriter:
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Collaboration diagram for votca::csg::GROWriter:
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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

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

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 growriter.h.

Member Function Documentation

◆ Close()

void votca::csg::GROWriter::Close ( )
overridevirtual

Reimplemented from votca::csg::TrajectoryWriter.

Definition at line 34 of file growriter.cc.

◆ Open()

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

Reimplemented from votca::csg::TrajectoryWriter.

Definition at line 30 of file growriter.cc.

◆ Write()

void votca::csg::GROWriter::Write ( Topology * conf)
overridevirtual

Reimplemented from votca::csg::TrajectoryWriter.

Definition at line 36 of file growriter.cc.

Member Data Documentation

◆ charge_unit

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

Definition at line 39 of file growriter.h.

◆ distance_unit

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

Definition at line 36 of file growriter.h.

◆ energy_unit

const tools::MolarEnergyUnit votca::csg::GROWriter::energy_unit
Initial value:
=
tools::MolarEnergyUnit::kilojoules_per_mole

Definition at line 40 of file growriter.h.

◆ force_unit

const tools::MolarForceUnit votca::csg::GROWriter::force_unit
Initial value:
=
tools::MolarForceUnit::kilojoules_per_mole_nanometer
votca::tools::kilojoules_per_mole_nanometer
@ kilojoules_per_mole_nanometer
Definition unitconverter.h:80

Definition at line 44 of file growriter.h.

◆ mass_unit

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

Definition at line 37 of file growriter.h.

◆ out_

FILE* votca::csg::GROWriter::out_
private

Definition at line 53 of file growriter.h.

◆ time_unit

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

Definition at line 38 of file growriter.h.

◆ velocity_unit

const tools::VelocityUnit votca::csg::GROWriter::velocity_unit
Initial value:
=
tools::VelocityUnit::nanometers_per_picosecond
votca::tools::nanometers_per_picosecond
@ nanometers_per_picosecond
Definition unitconverter.h:64

Definition at line 42 of file growriter.h.

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