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chemistry.cpp
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Sat, Sep 14, 22:42
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Mon, Sep 16, 22:42 (2 d)
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rSPECMICP SpecMiCP / ReactMiCP
chemistry.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 "chemistry.hpp"
#include "specmicp/adimensional/adimensional_system_solution_extractor.hpp"
#include "specmicp/adimensional/adimensional_system_solver.hpp"
#include "utils/log.hpp"
#include <iostream>
namespace
specmicp
{
namespace
reactmicp
{
namespace
eqcurve
{
// EquilibriumCurveSpeciation::
void
EquilibriumCurveSpeciation
::
output
()
{
index_t
size
=
m_eqcurve
.
rows
();
if
(
m_cnt
==
size
)
m_eqcurve
.
conservativeResize
(
size
+
500
,
4
);
m_eqcurve
.
block
(
size
,
0
,
m_eqcurve
.
rows
()
-
size
,
4
).
setZero
();
AdimensionalSystemSolutionExtractor
sol
(
current_solution
(),
m_data
,
get_units
());
m_eqcurve
(
m_cnt
,
0
)
=
sol
.
total_solid_concentration
(
m_idc
);
m_eqcurve
(
m_cnt
,
1
)
=
sol
.
total_aqueous_concentration
(
m_idc
);
m_eqcurve
(
m_cnt
,
2
)
=
sol
.
porosity
();
m_eqcurve
(
m_cnt
,
3
)
=
m_eqcurve
(
m_cnt
,
2
)
>
0.92
?
2.219e-5
:
1e4
*
std
::
exp
(
9.95
*
m_eqcurve
(
m_cnt
,
2
)
-
29.08
);
std
::
cout
<<
m_eqcurve
(
m_cnt
,
0
)
<<
"
\t
"
<<
m_eqcurve
(
m_cnt
,
1
)
<<
std
::
endl
;
}
Matrix
EquilibriumCurveSpeciation
::
get_equilibrium_curve
(
scalar_t
end_total_concentration
,
scalar_t
delta
)
{
m_cnt
=
0
;
solve_first_problem
();
output
();
AdimensionalSystemSolutionExtractor
sol
(
current_solution
(),
m_data
,
get_units
());
index_t
nb_steps
=
std
::
abs
(
end_total_concentration
-
constraints
().
total_concentrations
(
m_idc
))
/
(
std
::
abs
(
delta
)
*
sol
.
total_aqueous_concentration
(
m_idc
));
std
::
cout
<<
nb_steps
<<
std
::
endl
;
m_eqcurve
=
Matrix
::
Zero
(
nb_steps
,
4
);
m_delta
=
delta
;
///(nb_steps-1);
while
(
constraints
().
total_concentrations
(
m_idc
)
>
end_total_concentration
)
{
//std::cout << m_cnt << " - " << conditions().total_concentrations(m_idc) << std::endl;
run_step
();
++
m_cnt
;
}
m_eqcurve
.
conservativeResize
(
m_cnt
,
4
);
return
m_eqcurve
;
}
void
EquilibriumCurveSpeciation
::
update_problem
()
{
Vector
diff_conc
=
get_perturbation
();
scalar_t
coeff
=
m_delta
;
for
(
index_t
component:
m_data
->
range_component
())
{
if
(
std
::
abs
(
constraints
().
total_concentrations
(
component
))
<
1e-4
)
{
constraints
().
total_concentrations
(
component
)
=
0.0
;
diff_conc
(
component
)
=
0.0
;
}
if
(
constraints
().
total_concentrations
(
component
)
!=
0
and
std
::
copysign
(
1.0
,
constraints
().
total_concentrations
(
component
)
+
coeff
*
diff_conc
(
component
))
!=
std
::
copysign
(
1.0
,
constraints
().
total_concentrations
(
component
))
)
{
//std::cout << "Component : " << component << std::endl;
coeff
=
std
::
copysign
(
0.9
*
constraints
().
total_concentrations
(
component
),
m_delta
);
coeff
/=
diff_conc
(
component
);
}
}
//std::cout << "Update : " << std::endl << coeff*diff_conc << std::endl;
constraints
().
total_concentrations
+=
coeff
*
diff_conc
;
// std::cout << "total concentrations : " << std::endl << conditions().total_concentrations << std::endl;
}
Vector
EquilibriumCurveSpeciation
::
get_perturbation
()
{
AdimensionalSystemSolutionExtractor
sol
(
current_solution
(),
m_data
,
get_units
());
Vector
tot_aq_conc
(
m_data
->
nb_component
());
tot_aq_conc
.
setZero
();
for
(
index_t
component:
m_data
->
range_aqueous_component
())
{
tot_aq_conc
(
component
)
=
sol
.
total_aqueous_concentration
(
component
);
}
//tot_aq_conc *= m_delta/tot_aq_conc.norm();
return
tot_aq_conc
;
}
void
EquilibriumCurveSpeciation
::
error_handling
(
std
::
string
msg
)
const
{
ERROR
<<
msg
;
ERROR
<<
" Total concentration "
<<
std
::
endl
<<
constraints
().
total_concentrations
<<
std
::
endl
;
throw
std
::
runtime_error
(
msg
);
}
}
// end namespace eqcurve
}
// end namespace reactmicp
}
// end namespace specmicp
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