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F85010130
adimensional_system_thermocarbo.cpp
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Thu, Sep 26, 04:03
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Sat, Sep 28, 04:03 (1 d, 23 h)
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rSPECMICP SpecMiCP / ReactMiCP
adimensional_system_thermocarbo.cpp
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#include "catch.hpp"
#include "utils/log.hpp"
#include "specmicp/adimensional/adimensional_system_solver.hpp"
#include "specmicp/adimensional/adimensional_system_solution.hpp"
#include "specmicp/problem_solver/formulation.hpp"
#include "specmicp/problem_solver/dissolver.hpp"
TEST_CASE
(
"thermocarbo - using adimensional system "
,
"[Adimensional, Thermocarbo]"
)
{
specmicp
::
logger
::
ErrFile
::
stream
()
=
&
std
::
cerr
;
specmicp
::
stdlog
::
ReportLevel
()
=
specmicp
::
logger
::
Warning
;
SECTION
(
"Thermocarbo"
)
{
specmicp
::
database
::
Database
thedatabase
(
"../data/cemdata_specmicp.js"
);
std
::
map
<
std
::
string
,
std
::
string
>
swapping
({
{
"H[+]"
,
"HO[-]"
},
{
"Si(OH)4"
,
"SiO(OH)3[-]"
}
});
thedatabase
.
swap_components
(
swapping
);
specmicp
::
RawDatabasePtr
raw_data
=
thedatabase
.
get_database
();
specmicp
::
Formulation
formulation
;
specmicp
::
scalar_t
mult
=
1.0
;
formulation
.
mass_solution
=
mult
*
0.156
;
formulation
.
amount_minerals
=
{{
"C3S"
,
mult
*
0.7
},
{
"C2S"
,
mult
*
0.3
}};
formulation
.
extra_components_to_keep
=
{
"HCO3[-]"
,
};
specmicp
::
Vector
total_concentrations
=
specmicp
::
Dissolver
(
raw_data
).
dissolve
(
formulation
);
specmicp
::
index_t
id_h2o
=
0
;
specmicp
::
index_t
id_ho
=
1
;
specmicp
::
index_t
id_co2
=
2
;
specmicp
::
AdimensionalSystemSolverOptions
options
;
options
.
charge_keeper
=
1
;
options
.
solver_options
.
maxstep
=
50.0
;
options
.
solver_options
.
maxiter_maxstep
=
100
;
options
.
solver_options
.
use_crashing
=
false
;
options
.
solver_options
.
use_scaling
=
false
;
options
.
solver_options
.
factor_descent_condition
=
1e-10
;
options
.
solver_options
.
factor_gradient_search_direction
=
200
;
specmicp
::
Vector
x
(
raw_data
->
nb_component
+
raw_data
->
nb_mineral
);
x
.
setZero
();
x
(
0
)
=
0.8
;
x
.
segment
(
1
,
raw_data
->
nb_component
-
1
).
setConstant
(
-
2.0
);
specmicp
::
scalar_t
dh2co3
=
0.1
;
for
(
int
k
=
0
;
k
<
40
;
++
k
)
{
specmicp
::
AdimensionalSystemSolver
solver
(
raw_data
,
total_concentrations
,
options
);
specmicp
::
micpsolver
::
MiCPPerformance
perf
=
solver
.
solve
(
x
);
REQUIRE
(
perf
.
return_code
>=
specmicp
::
micpsolver
::
MiCPSolverReturnCode
::
NotConvergedYet
);
total_concentrations
(
id_h2o
)
+=
mult
*
dh2co3
;
total_concentrations
(
id_ho
)
-=
mult
*
dh2co3
;
total_concentrations
(
id_co2
)
+=
mult
*
dh2co3
;
specmicp
::
AdimensionalSystemSolution
solution
=
solver
.
get_raw_solution
(
x
);
//std::cout << solution.main_variables(0) << std::endl;
std
::
cout
<<
14
+
solution
.
main_variables
(
1
)
<<
std
::
endl
;
}
}
}
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