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simulation_box.hpp
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Wed, Jun 26, 23:06
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rSPECMICP SpecMiCP / ReactMiCP
simulation_box.hpp
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/*-------------------------------------------------------
- Module : specmicp
- File : simulation_box.hpp
- Author : Fabien Georget
Copyright (c) 2014, Fabien Georget, Princeton University
---------------------------------------------------------*/
#ifndef SPECMICP_SPECMICP_SIMULATIONBOX_HPP
#define SPECMICP_SPECMICP_SIMULATIONBOX_HPP
//! \file simulation_box.hpp The simulation box, contains information about the simulation
#include "physics/units.hpp"
namespace
specmicp
{
//! \brief Store information about the simulation
class
SimulationBox
{
public
:
static
constexpr
double
not_fixed
=
0
;
SimulationBox
()
:
m_temperature
(
units
::
celsius
(
25
)),
m_volume
(
not_fixed
)
{}
// Temperature
// -----------
//! \brief Return true if the temperature of the simulation box is fixed
double
is_fixed_temperature
()
const
{
return
(
m_temperature
!=
not_fixed
);}
//! \brief Return the temperature of the simulation box (K)
double
get_temperature
()
const
{
return
m_temperature
;}
//! \brief set the temperature
void
set_temperature
(
double
temperature_kelvin
)
{
m_temperature
=
temperature_kelvin
;}
//! \brief set the temperature (in celsius)
void
set_temperature_celsius
(
double
temperature_celsius
)
{
m_temperature
=
units
::
celsius
(
temperature_celsius
);}
//! \brief set the temperature to be non fixed
void
set_notfixed_temperature
()
{
m_temperature
=
not_fixed
;}
// Volume
// ------
//! \brief Return true if the volume is run in a fixed volume
bool
is_fixed_volume
()
const
{
return
(
m_volume
!=
not_fixed
);}
//! \brief Return the volume of the simulation box
double
get_volume
()
const
{
return
m_volume
;}
//! \brief Return the volume of the simulation box (in L)
double
get_volume_liter
()
const
{
return
units
::
to_liter
(
m_volume
);}
//! \brief Set the volume of the simulation box (in m^3)
void
set_volume
(
double
volume
)
{
m_volume
=
volume
;}
//! \brief Get the volume of the simulation box (in L)
void
set_volume_liter
(
double
volume
)
{
m_volume
=
units
::
liter
(
volume
);}
//! \brief Set the volume to non-fixed
void
set_notfixed_volume
()
{
m_volume
=
not_fixed
;}
private
:
double
m_temperature
;
// Temperature of the simulation // in Kelvin
double
m_volume
;
// internal storage of the volume // in m3
};
}
// end namespace specmicp
#endif
// SPECMICP_SPECMICP_SIMULATIONBOX_HPP
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