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data_container.cpp
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rSPECMICP SpecMiCP / ReactMiCP
data_container.cpp
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/*-------------------------------------------------------------------------------
Copyright (c) 2014,2015 F. Georget <fabieng@princeton.edu>, Princeton University
All rights reserved.
Redistribution and use in source and binary forms, with or without modification,
are permitted provided that the following conditions are met:
1. Redistributions of source code must retain the above copyright notice, this
list of conditions and the following disclaimer.
2. Redistributions in binary form must reproduce the above copyright notice,
this list of conditions and the following disclaimer in the documentation and/or
other materials provided with the distribution.
3. Neither the name of the copyright holder nor the names of its contributors
may be used to endorse or promote products derived from this software without
specific prior written permission.
THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR
ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
(INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON
ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
(INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-----------------------------------------------------------------------------*/
#include "data_container.hpp"
#include "errors.hpp"
namespace
specmicp
{
namespace
database
{
const
std
::
string
water_label
{
"H2O"
};
//!< The water label in the database
const
std
::
string
electron_label
{
"E[-]"
};
//!< The electron label in the database
scalar_t
DataContainer
::
molar_volume_mineral
(
index_t
m
,
units
::
LengthUnit
length_unit
)
const
{
const
auto
&
molar_volume
=
minerals
.
molar_volume
(
m
);
if
(
molar_volume
<
0
)
{
throw
db_noninitialized_value
(
"molar volume"
,
minerals
.
get_label
(
m
));
}
return
scaling_molar_volume
(
length_unit
)
*
molar_volume
;
}
scalar_t
DataContainer
::
scaling_molar_volume
(
units
::
LengthUnit
length_unit
)
const
{
scalar_t
scaling
=
1.0
;
if
(
length_unit
==
units
::
LengthUnit
::
meter
)
scaling
=
1e-6
;
else
if
(
length_unit
==
units
::
LengthUnit
::
decimeter
)
scaling
=
1e-3
;
return
scaling
;
}
//! \brief Return the molar volume (m^3/mol) of a mineral
scalar_t
DataContainer
::
molar_volume_mineral
(
index_t
m
)
const
{
const
auto
&
molar_volume
=
minerals
.
molar_volume
(
m
);
if
(
molar_volume
<
0
)
{
throw
db_noninitialized_value
(
"molar volume"
,
minerals
.
get_label
(
m
));
}
return
1e-6
*
molar_volume
;
}
//! \brief Return the molar volume (m^3/mol) of a mineral governed by kinetic
scalar_t
DataContainer
::
molar_volume_mineral_kinetic
(
index_t
m
)
const
{
const
auto
&
molar_volume
=
minerals_kinetic
.
molar_volume
(
m
);
if
(
molar_volume
<
0
)
{
throw
db_noninitialized_value
(
"molar volume"
,
minerals_kinetic
.
get_label
(
m
));
}
return
1e-6
*
molar_volume
;
}
//! Return the molar mass of 'component' in 'mass_unit'/mol
scalar_t
DataContainer
::
molar_mass_basis
(
index_t
component
,
units
::
MassUnit
mass_unit
)
const
NOEXCEPT
{
scalar_t
scaling
=
1.0
;
if
(
mass_unit
==
units
::
MassUnit
::
kilogram
)
scaling
=
1e-3
;
return
molar_mass_basis
(
component
)
*
scaling
;
}
//! \brief Return the molar mass (kg/mol) of a mineral
scalar_t
DataContainer
::
molar_mass_mineral
(
index_t
mineral
)
const
{
return
1e-3
*
components
.
molar_mass_compounds
(
minerals
.
get_nu_row
(
mineral
));
}
//! \brief Return the molar mass (kg/mol) of a mineral governed by kinetic
scalar_t
DataContainer
::
molar_mass_mineral_kinetic
(
index_t
mineral
)
const
{
return
1e-3
*
components
.
molar_mass_compounds
(
minerals_kinetic
.
get_nu_row
(
mineral
));
}
//! Return the molar mass of 'mineral' in 'mass_unit'/mol
scalar_t
DataContainer
::
molar_mass_mineral
(
index_t
mineral
,
units
::
MassUnit
mass_unit
)
const
{
scalar_t
scaling
=
1.0
;
if
(
mass_unit
==
units
::
MassUnit
::
kilogram
)
scaling
=
1e-3
;
return
scaling
*
components
.
molar_mass_compounds
(
minerals
.
get_nu_row
(
mineral
));
}
//! Return the molar mass of 'mineral_kinetic' in 'mass_unit'/mol
scalar_t
DataContainer
::
molar_mass_mineral_kinetic
(
index_t
mineral_kinetic
,
units
::
MassUnit
mass_unit
)
const
{
scalar_t
scaling
=
1.0
;
if
(
mass_unit
==
units
::
MassUnit
::
kilogram
)
scaling
=
1e-3
;
return
scaling
*
components
.
molar_mass_compounds
(
minerals_kinetic
.
get_nu_row
(
mineral_kinetic
));
}
bool
DataContainer
::
is_valid
()
{
return
(
components
.
is_valid
()
and
aqueous
.
is_valid
()
and
minerals
.
is_valid
()
and
minerals_kinetic
.
is_valid
()
and
gas
.
is_valid
()
and
sorbed
.
is_valid
()
);
}
}
// end namespace database
}
// end namespace specmicp
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