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rSPECMICP SpecMiCP / ReactMiCP
equilibrium_stagger.cpp
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/* =============================================================================
Copyright (c) 2014-2017 F. Georget <fabieng@princeton.edu> Princeton University
Copyright (c) 2017 F. Georget <fabien.georget@epfl.ch> EPFL
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 "equilibrium_stagger.hpp"
#include "specmicp_common/cached_vector.hpp"
#include "specmicp/adimensional/adimensional_system_solution.hpp"
#include "specmicp/adimensional/adimensional_system_structs.hpp"
#include "specmicp/adimensional/adimensional_system_solver_structs.hpp"
#include "specmicp/adimensional/adimensional_system_solver.hpp"
#include "reactmicp/solver/staggers_base/stagger_structs.hpp"
#include "variables.hpp"
#include "boundary_conditions.hpp"
#include "reactmicp/systems/common/equilibrium_options_vector.hpp"
#include "specmicp_common/log.hpp"
#include <iostream>
#include "specmicp/io/print.hpp"
namespace
specmicp
{
namespace
reactmicp
{
namespace
systems
{
namespace
chloride
{
struct
ChlorideEquilibriumStagger
::
ChlorideEquilibriumStaggerImpl
{
std
::
shared_ptr
<
EquilibriumOptionsVector
>
m_options
;
std
::
shared_ptr
<
BoundaryConditions
>
m_bcs
;
RawDatabasePtr
m_data
;
scalar_t
m_dt
;
ChlorideEquilibriumStaggerImpl
(
std
::
shared_ptr
<
ChlorideVariables
>
var
,
std
::
shared_ptr
<
BoundaryConditions
>
bcs
,
std
::
shared_ptr
<
EquilibriumOptionsVector
>
opts
)
:
m_options
(
opts
),
m_bcs
(
bcs
),
m_data
(
var
->
get_database
())
{}
void
initialize
(
ChlorideVariables
*
const
var
);
void
initialize_timestep
(
scalar_t
dt
,
ChlorideVariables
*
const
var
);
AdimensionalSystemConstraints
pre_filled_constraints
(
index_t
node
,
ChlorideVariables
*
const
vars
);
micpsolver
::
MiCPSolverReturnCode
solve_one_node
(
index_t
node
,
const
AdimensionalSystemConstraints
&
constraints
,
const
AdimensionalSystemSolution
&
previous
,
AdimensionalSystemSolution
&
output
);
AdimensionalSystemConstraints
pre_filled_constraints_perturb
(
index_t
node
,
ChlorideVariables
*
const
vars
,
const
Eigen
::
Ref
<
const
Vector
>&
nodal_displacement
);
int
compute_one_node
(
index_t
node
,
ChlorideVariables
*
const
vars
,
AdimensionalSystemSolution
&
out
);
void
analyse_solution
(
index_t
node
,
const
AdimensionalSystemSolution
&
solution
,
ChlorideVariables
*
const
vars
);
ChlorideVariables
*
const
cast_to_true_var
(
VariablesBase
*
const
var
)
{
return
static_cast
<
ChlorideVariables
*
const
>
(
var
);
}
};
// Main interface
// ==============
ChlorideEquilibriumStagger
::
ChlorideEquilibriumStagger
(
std
::
shared_ptr
<
ChlorideVariables
>
var
,
std
::
shared_ptr
<
BoundaryConditions
>
bcs
,
std
::
shared_ptr
<
EquilibriumOptionsVector
>
opts
)
:
m_impl
(
utils
::
make_pimpl
<
ChlorideEquilibriumStaggerImpl
>
(
var
,
bcs
,
opts
))
{
}
ChlorideEquilibriumStagger
::~
ChlorideEquilibriumStagger
()
=
default
;
void
ChlorideEquilibriumStagger
::
initialize
(
VariablesBase
*
const
var
)
{
return
m_impl
->
initialize
(
m_impl
->
cast_to_true_var
(
var
));
}
void
ChlorideEquilibriumStagger
::
initialize_timestep
(
scalar_t
dt
,
VariablesBase
*
const
var
)
{
return
m_impl
->
initialize_timestep
(
dt
,
m_impl
->
cast_to_true_var
(
var
));
}
solver
::
StaggerReturnCode
ChlorideEquilibriumStagger
::
restart_timestep
(
VariablesBase
*
const
var
)
{
std
::
cout
<<
"Restart eq timestep"
<<
std
::
endl
;
ChlorideVariables
*
const
true_var
=
m_impl
->
cast_to_true_var
(
var
);
int
sum_retcode
=
0
;
#ifdef SPECMICP_HAVE_OPENMP
#pragma omp parallel for\
schedule(dynamic, 5)\
reduction(+: sum_retcode)
#endif
// SPECMICP_HAVE_OPENMP
for
(
index_t
n
=
0
;
n
<
true_var
->
get_mesh
()
->
nb_nodes
();
++
n
)
{
AdimensionalSystemSolution
sol
;
if
(
static_cast
<
int
>
(
solve_equilibrium_at_node
(
n
,
true_var
,
sol
))
<=
0
)
{
sum_retcode
+=
-
1
;
}
}
if
(
sum_retcode
!=
0
)
{
return
solver
::
StaggerReturnCode
::
UnknownError
;
}
return
solver
::
StaggerReturnCode
::
ResidualMinimized
;
}
ReturnCode
ChlorideEquilibriumStagger
::
solve_equilibrium_at_node
(
index_t
node
,
solver
::
VariablesBase
*
const
var
,
AdimensionalSystemSolution
&
out
)
{
ChlorideVariables
*
const
vars
=
m_impl
->
cast_to_true_var
(
var
);
AdimensionalSystemConstraints
constraints
=
m_impl
->
pre_filled_constraints
(
node
,
vars
);
micpsolver
::
MiCPSolverReturnCode
retcode
=
m_impl
->
solve_one_node
(
node
,
constraints
,
vars
->
adim_solution
(
node
),
out
);
if
(
retcode
<=
micpsolver
::
MiCPSolverReturnCode
::
Success
)
{
io
::
print_specmicp_constraints
(
m_impl
->
m_data
,
constraints
);
scalar_t
sum
=
0.0
;
for
(
auto
idc:
m_impl
->
m_data
->
range_aqueous_component
())
{
sum
+=
m_impl
->
m_data
->
charge_component
(
idc
)
*
constraints
.
total_concentrations
(
idc
);
}
std
::
cout
<<
"Charge balance : "
<<
sum
<<
"
\n
"
;
ERROR
<<
"Failed to solve equilibrium at node : "
<<
node
;
}
else
{
m_impl
->
analyse_solution
(
node
,
out
,
vars
);
}
return
micpsolver
::
to_generic_return_code
(
retcode
);
}
// Implementation
// ==============
void
ChlorideEquilibriumStagger
::
ChlorideEquilibriumStaggerImpl
::
initialize
(
ChlorideVariables
*
const
var
)
{
}
void
ChlorideEquilibriumStagger
::
ChlorideEquilibriumStaggerImpl
::
initialize_timestep
(
scalar_t
dt
,
ChlorideVariables
*
const
var
)
{
m_dt
=
dt
;
for
(
auto
node:
var
->
get_mesh
()
->
range_nodes
())
{
auto
sol
=
var
->
adim_solution
(
node
);
if
(
not
sol
.
is_valid
)
{
throw
std
::
runtime_error
(
"Invalid adim solution for node "
+
std
::
to_string
(
node
)
+
". Whyyyyyyyy ?"
);
}
}
}
ReturnCode
ChlorideEquilibriumStagger
::
perturb_adim_solution
(
index_t
node
,
ChlorideVariables
*
const
var
,
const
Eigen
::
Ref
<
const
Vector
>&
nodal_displacement
,
const
AdimensionalSystemSolution
&
previous
,
AdimensionalSystemSolution
&
out
)
{
AdimensionalSystemConstraints
constraints
=
m_impl
->
pre_filled_constraints_perturb
(
node
,
var
,
nodal_displacement
);
//AdimensionalSystemSolutionExtractor extr(var->adim_solution(node), var->get_database(), var->get_units());
//std::cout << extr.volume_fraction_mineral(var->get_database()->get_id_mineral("Portlandite")) << std::endl;
//if (node == 1) {
//std::cout << node << "\n";
//io::print_specmicp_constraints(var->get_database(), constraints);
//}
AdimensionalSystemSolverOptions
opts
=
(
*
m_impl
->
m_options
)[
node
];
opts
.
system_options
.
non_ideality
=
false
;
//opts.solver_options.set_maximum_step_length(0.1);
//opts.solver_options.set_tolerance(1e-2);
AdimensionalSystemSolver
solver
(
m_impl
->
m_data
,
constraints
,
previous
,
opts
);
auto
x
=
previous
.
main_variables
;
auto
perf
=
solver
.
solve
(
x
,
false
);
if
(
perf
.
return_code
>
micpsolver
::
MiCPSolverReturnCode
::
NotConvergedYet
)
{
out
=
solver
.
merge_raw_solution_with_immobile_species
(
x
,
previous
);
}
else
if
(
perf
.
return_code
<=
micpsolver
::
MiCPSolverReturnCode
::
Success
)
{
io
::
print_specmicp_constraints
(
m_impl
->
m_data
,
constraints
);
io
::
print_specmicp_options
(
std
::
cout
,
opts
);
ERROR
<<
"Failed to solve equilibrium at node : "
<<
node
;
}
return
micpsolver
::
to_generic_return_code
(
perf
.
return_code
);
}
// ###
int
ChlorideEquilibriumStagger
::
ChlorideEquilibriumStaggerImpl
::
compute_one_node
(
index_t
node
,
ChlorideVariables
*
const
vars
,
AdimensionalSystemSolution
&
out
)
{
AdimensionalSystemConstraints
constraints
=
pre_filled_constraints
(
node
,
vars
);
micpsolver
::
MiCPSolverReturnCode
retcode
=
solve_one_node
(
node
,
constraints
,
vars
->
adim_solution
(
node
),
out
);
if
(
retcode
<
micpsolver
::
MiCPSolverReturnCode
::
Success
)
{
return
-
1
;
}
analyse_solution
(
node
,
out
,
vars
);
return
0
;
}
void
ChlorideEquilibriumStagger
::
ChlorideEquilibriumStaggerImpl
::
analyse_solution
(
index_t
node
,
const
AdimensionalSystemSolution
&
solution
,
ChlorideVariables
*
const
vars
)
{
vars
->
adim_solution
(
node
)
=
solution
;
AdimensionalSystemSolutionExtractor
extr
(
solution
,
m_data
,
vars
->
get_units
()
);
if
(
node
==
1
)
{
std
::
cout
<<
extr
.
volume_fraction_mineral
(
m_data
->
get_id_mineral
(
"Friedels_salt"
))
<<
"
\n
"
;
}
for
(
auto
i:
m_data
->
range_aqueous_component
())
{
auto
dof
=
vars
->
dof_component
(
node
,
i
);
auto
conc_aq
=
extr
.
total_aqueous_concentration
(
i
)
*
extr
.
density_water
();
auto
conc_aq_vel
=
(
conc_aq
-
vars
->
predictors
()(
dof
))
/
m_dt
;
vars
->
velocities
()(
dof
)
=
conc_aq_vel
;
vars
->
main_variables
()(
dof
)
=
conc_aq
;
auto
conc_immobile
=
extr
.
total_immobile_concentration
(
i
);
auto
conc_immobile_vel
=
(
conc_immobile
-
vars
->
predictor_immobile_concentrations
()(
dof
))
/
m_dt
;
vars
->
total_immobile_concentrations
()(
dof
)
=
conc_immobile
;
vars
->
velocity_immobile_concentrations
()(
dof
)
=
conc_immobile_vel
;
vars
->
chemistry_rates
()(
dof
)
=
-
conc_immobile_vel
;
}
{
auto
porosity
=
extr
.
porosity
();
vars
->
velocities_porosity
()(
node
)
=
(
porosity
-
vars
->
predictors_porosity
()(
node
))
/
m_dt
;
vars
->
porosity
()(
node
)
=
porosity
;
}
}
micpsolver
::
MiCPSolverReturnCode
ChlorideEquilibriumStagger
::
ChlorideEquilibriumStaggerImpl
::
solve_one_node
(
index_t
node
,
const
AdimensionalSystemConstraints
&
constraints
,
const
AdimensionalSystemSolution
&
previous
,
AdimensionalSystemSolution
&
output
)
{
auto
&
opts
=
(
*
m_options
)[
node
];
if
(
opts
.
system_options
.
solve_solid_solutions
==
false
)
{
std
::
cout
<<
"Without solid solution
\n
"
;
AdimensionalSystemSolver
solver
(
m_data
,
constraints
,
previous
,
opts
);
output
.
main_variables
=
previous
.
main_variables
;
auto
perf
=
solver
.
solve
(
output
.
main_variables
,
false
);
if
(
perf
.
return_code
>
micpsolver
::
MiCPSolverReturnCode
::
NotConvergedYet
)
{
output
=
solver
.
get_raw_solution
(
output
.
main_variables
);
}
return
perf
.
return_code
;
}
else
{
std
::
cout
<<
"With solid solution
\n
"
;
opts
.
system_options
.
solve_solid_solutions
=
false
;
AdimensionalSystemSolver
solver
(
m_data
,
constraints
,
opts
);
output
.
main_variables
=
previous
.
main_variables
;
auto
perf
=
solver
.
solve
(
output
.
main_variables
,
false
);
if
(
perf
.
return_code
>
micpsolver
::
MiCPSolverReturnCode
::
NotConvergedYet
)
{
std
::
cout
<<
"Solve no solid solution
\n
"
;
output
=
solver
.
get_raw_solution
(
output
.
main_variables
);
opts
.
system_options
.
solve_solid_solutions
=
true
;
AdimensionalSystemSolver
solver
(
m_data
,
constraints
,
output
,
opts
);
perf
=
solver
.
solve
(
output
.
main_variables
,
false
);
if
(
perf
.
return_code
>
micpsolver
::
MiCPSolverReturnCode
::
NotConvergedYet
)
{
std
::
cout
<<
"Solve solid solution
\n
"
;
output
=
solver
.
get_raw_solution
(
output
.
main_variables
);
}
}
return
perf
.
return_code
;
}
}
// ### implementation
AdimensionalSystemConstraints
ChlorideEquilibriumStagger
::
ChlorideEquilibriumStaggerImpl
::
pre_filled_constraints
(
index_t
node
,
ChlorideVariables
*
const
vars
)
{
AdimensionalSystemConstraints
constraints
=
m_bcs
->
get_constraint
(
node
);
constraints
.
inert_volume_fraction
=
vars
->
inert_volume_fraction
(
node
);
Vector
tot_concs
=
Vector
::
Zero
(
m_data
->
nb_component
());
for
(
auto
aqc:
m_data
->
range_aqueous_component
())
{
tot_concs
(
aqc
)
=
vars
->
porosity
(
node
)
*
vars
->
total_mobile_concentration
(
node
,
aqc
)
+
vars
->
total_immobile_concentration
(
node
,
aqc
);
}
constraints
.
set_total_concentrations
(
tot_concs
);
return
constraints
;
}
AdimensionalSystemConstraints
ChlorideEquilibriumStagger
::
ChlorideEquilibriumStaggerImpl
::
pre_filled_constraints_perturb
(
index_t
node
,
ChlorideVariables
*
const
vars
,
const
Eigen
::
Ref
<
const
Vector
>&
nodal_displacement
)
{
AdimensionalSystemConstraints
constraints
=
m_bcs
->
get_constraint
(
node
);
//constraints.inert_volume_fraction = vars->inert_volume_fraction(node);
Vector
tot_concs
=
Vector
::
Zero
(
m_data
->
nb_component
());
for
(
auto
aqc:
m_data
->
range_aqueous_component
())
{
const
index_t
ndof
=
vars
->
ndof_component
(
aqc
);
//tot_concs(aqc) = vars->porosity(node)*nodal_displacement(ndof);
tot_concs
(
aqc
)
=
nodal_displacement
(
ndof
);
}
constraints
.
set_total_concentrations
(
tot_concs
);
constraints
.
disable_immobile_species
();
return
constraints
;
}
}
// namespace chloride
}
// namespace systems
}
// namespace reactmicp
}
// namespace specmicp
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