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database_switch.cpp
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Fri, Jul 5, 17:53
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rSPECMICP SpecMiCP / ReactMiCP
database_switch.cpp
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#include "catch.hpp"
#include "specmicp_database/yaml_reader.hpp"
#include "specmicp_database/switch_basis.hpp"
#include "str_database.hpp"
#include "specmicp_common/timer.hpp"
#include <iostream>
#include <sstream>
using
namespace
specmicp
;
using
namespace
specmicp
::
database
;
TEST_CASE
(
"Switch basis"
)
{
std
::
istringstream
input
(
good_test_database
);
DataReaderYaml
reader
(
input
);
auto
data
=
reader
.
get_database
();
SECTION
(
"switch basis"
)
{
size_t
orig_hash
=
data
->
get_hash
();
Timer
timer
;
BasisSwitcher
switcher
(
data
);
std
::
map
<
std
::
string
,
std
::
string
>
swapping
=
{{
"C3"
,
"A3[-]"
}};
switcher
.
swap_components
(
swapping
);
timer
.
stop
();
std
::
cout
<<
"Switching basis : "
<<
timer
.
elapsed_time
()
*
1000
<<
" ms (Ref 0.020ms)"
<<
std
::
endl
;
CHECK
(
data
->
components
.
is_valid
());
CHECK
(
data
->
aqueous
.
is_valid
());
CHECK
(
data
->
minerals
.
is_valid
());
CHECK
(
data
->
minerals_kinetic
.
is_valid
());
CHECK
(
data
->
is_valid
());
CHECK
(
data
->
get_hash
()
!=
orig_hash
);
// Basis
CHECK
(
data
->
nb_component
()
==
5
);
CHECK
(
data
->
components
.
get_id
(
"C3"
)
==
no_species
);
CHECK
(
data
->
components
.
get_id
(
"A3[-]"
)
==
4
);
// Aqueous
CHECK
(
data
->
nb_aqueous
()
==
3
);
CHECK
(
data
->
aqueous
.
get_id
(
"A3[-]"
)
==
no_species
);
CHECK
(
data
->
aqueous
.
get_id
(
"C3"
)
==
2
);
CHECK
(
data
->
nu_aqueous
(
2
,
0
)
==
0.0
);
CHECK
(
data
->
nu_aqueous
(
2
,
1
)
==
0.0
);
CHECK
(
data
->
nu_aqueous
(
2
,
2
)
==
-
1.0
);
CHECK
(
data
->
nu_aqueous
(
2
,
3
)
==
0.0
);
CHECK
(
data
->
nu_aqueous
(
2
,
4
)
==
1.0
);
CHECK
(
data
->
logk_aqueous
(
2
)
==
2.0
);
// Mineral
CHECK
(
data
->
nb_mineral
()
==
2
);
CHECK
(
data
->
nu_mineral
(
1
,
0
)
==
0.0
);
CHECK
(
data
->
nu_mineral
(
1
,
1
)
==
0.0
);
CHECK
(
data
->
nu_mineral
(
1
,
2
)
==
1.0
);
CHECK
(
data
->
nu_mineral
(
1
,
3
)
==
2.0
);
CHECK
(
data
->
nu_mineral
(
1
,
4
)
==
1.0
);
CHECK
(
data
->
logk_mineral
(
1
)
==
-
10.0
);
CHECK
(
data
->
unsafe_molar_volume_mineral
(
1
)
<
0
);
CHECK
(
data
->
molar_mass_mineral
(
0
,
units
::
MassUnit
::
gram
)
==
5.0
);
// Kinetic mineral
CHECK
(
data
->
nb_mineral_kinetic
()
==
1
);
CHECK
(
data
->
nu_mineral_kinetic
(
0
,
0
)
==
0.0
);
CHECK
(
data
->
nu_mineral_kinetic
(
0
,
1
)
==
0.0
);
CHECK
(
data
->
nu_mineral_kinetic
(
0
,
2
)
==
-
1.0
);
CHECK
(
data
->
nu_mineral_kinetic
(
0
,
3
)
==
1.0
);
CHECK
(
data
->
nu_mineral_kinetic
(
0
,
4
)
==
2.0
);
CHECK
(
data
->
logk_mineral_kinetic
(
0
)
==
-
5.0
);
CHECK
(
data
->
molar_volume_mineral_kinetic
(
0
)
==
1e-6
*
30.0
);
CHECK
(
data
->
molar_mass_mineral_kinetic
(
0
,
units
::
MassUnit
::
gram
)
==
13.0
);
// gas
CHECK
(
data
->
nb_gas
()
==
1
);
CHECK
(
data
->
nu_gas
(
0
,
0
)
==
0.0
);
CHECK
(
data
->
nu_gas
(
0
,
1
)
==
0.0
);
CHECK
(
data
->
nu_gas
(
0
,
2
)
==
-
1.0
);
CHECK
(
data
->
nu_gas
(
0
,
3
)
==
0.0
);
CHECK
(
data
->
nu_gas
(
0
,
4
)
==
1.0
);
CHECK
(
data
->
logk_gas
(
0
)
==
5.0
);
// Sorbed
CHECK
(
data
->
nb_sorbed
()
==
1
);
CHECK
(
data
->
sorbed
.
get_label
(
0
)
==
"S1"
);
CHECK
(
data
->
nu_sorbed
(
0
,
0
)
==
0.0
);
CHECK
(
data
->
nu_sorbed
(
0
,
1
)
==
0.0
);
CHECK
(
data
->
nu_sorbed
(
0
,
2
)
==
-
1.0
);
CHECK
(
data
->
nu_sorbed
(
0
,
3
)
==
0.0
);
CHECK
(
data
->
nu_sorbed
(
0
,
4
)
==
1.0
);
CHECK
(
data
->
logk_sorbed
(
0
)
==
-
4
);
// compounds
CHECK
(
data
->
nb_compounds
()
==
1
);
CHECK
(
data
->
compounds
.
get_label
(
0
)
==
"Comp1"
);
CHECK
(
data
->
nu_compound
(
0
,
0
)
==
2.0
);
CHECK
(
data
->
nu_compound
(
0
,
1
)
==
0.0
);
CHECK
(
data
->
nu_compound
(
0
,
2
)
==
-
1.0
);
CHECK
(
data
->
nu_compound
(
0
,
3
)
==
0.0
);
CHECK
(
data
->
nu_compound
(
0
,
4
)
==
1.0
);
// Element
CHECK
(
data
->
get_id_component_from_element
(
"plop"
)
==
-
1
);
CHECK
(
data
->
get_id_component_from_element
(
"C1"
)
!=
-
1
);
CHECK
(
data
->
get_label_component_from_element
(
"C1"
)
==
"C1[-]"
);
CHECK
(
data
->
get_label_component_from_element
(
"C3"
)
==
"A3[-]"
);
}
}
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