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step_solver.hpp
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rSPECMICP SpecMiCP / ReactMiCP
step_solver.hpp
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/* =============================================================================
Copyright (c) 2014 - 2016
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. *
============================================================================= */
#ifndef SPECMICP_SPECMICP_STEPSOLVER_HPP
#define SPECMICP_SPECMICP_STEPSOLVER_HPP
/*!
* \file specmicp/problem_solver/step_solver.hpp
* \brief Solve a series of problem
*
* It provides a common interface to solve a succession of similar problem.
*/
#include "specmicp_common/types.hpp"
#include "specmicp_common/pimpl_ptr.hpp"
#include <functional>
#include <memory>
namespace
specmicp
{
struct
AdimensionalSystemConstraints
;
struct
AdimensionalSystemSolution
;
class
AdimensionalSystemSolutionExtractor
;
struct
AdimensionalSystemSolverOptions
;
class
ReactantBox
;
namespace
database
{
struct
DataContainer
;
}
// end namespace database
namespace
units
{
struct
UnitsSet
;
}
// end namespace units
//! \brief The current status of the computation
enum
class
StepProblemStatus
{
OK
,
//!< Continue the computation
Stop
,
//!< The computation finished correctly
Error
//!< An error occured, the computation was aborted
};
//! \brief A function of this type check when the computation must be stopped
using
stepper_stop_condition_f
=
std
::
function
<
StepProblemStatus
(
uindex_t
,
const
AdimensionalSystemSolutionExtractor
&
)
>
;
//! \brief A function of this type computes the next set of constraints
//!
//! return : status of the computation
//! param :
//! - uindex_t [in] : the current step id
//! - const AdimensionalSystemSolutionExtractor& [in] : the previous solution
//! - AdimensionalSystemConstraints& [out] : the set of constraints to update
using
stepper_next_step_f
=
std
::
function
<
StepProblemStatus
(
uindex_t
,
const
AdimensionalSystemSolutionExtractor
&
,
AdimensionalSystemConstraints
&
)
>
;
//! \brief A function of this type output the solution at each step
using
stepper_output_f
=
std
::
function
<
StepProblemStatus
(
uindex_t
,
const
AdimensionalSystemSolutionExtractor
&
)
>
;
//! \brief A step problem
//!
//! A step problem is a series of computations, each only slightly different.
class
SPECMICP_DLL_PUBLIC
StepProblem
{
public
:
StepProblem
();
StepProblem
(
stepper_next_step_f
updater
,
stepper_stop_condition_f
stopper
,
AdimensionalSystemConstraints
&&
constraints
);
StepProblem
(
StepProblem
&&
other
);
~
StepProblem
();
// Setter
// ======
//! \brief Set how to compute the next set of constraints
void
set_constraint_updater
(
stepper_next_step_f
updater
);
//! \brief Set how to end the computation
void
set_stop_condition
(
stepper_stop_condition_f
stopper
);
//! \brief Stop the problem when cnt == max_step
void
set_stop_condition_step
(
uindex_t
stop_step
);
//! \brief Set initial constraints
void
set_initial_constraints
(
ReactantBox
&
reactant_box
,
bool
modify_db
=
true
);
//! \brief Return true if the problem is correctly initialized
bool
is_valid
();
// Getter
// ======
AdimensionalSystemConstraints
get_constraints
()
const
;
//! \brief Update constraints
StepProblemStatus
update_constraints
(
uindex_t
cnt
,
const
AdimensionalSystemSolution
*
const
solution
);
//! \brief Check if the computation is finished
//!
//! \param cnt current step
//! \param solution current solution
StepProblemStatus
check_stop_condition
(
uindex_t
cnt
,
const
AdimensionalSystemSolution
*
const
solution
);
//! \brief Return the database
std
::
shared_ptr
<
database
::
DataContainer
>
get_database
();
//! \brief Return the units
const
units
::
UnitsSet
&
get_units
();
private
:
StepProblem
(
const
StepProblem
&
other
)
=
delete
;
StepProblem
&
operator
=
(
const
StepProblem
&
other
)
=
delete
;
struct
SPECMICP_DLL_LOCAL
StepProblemImpl
;
utils
::
pimpl_ptr
<
StepProblemImpl
>
m_impl
;
};
//! \brief Run a step problem
//!
//! This is the 'loop' algorithm which solves every step.
class
SPECMICP_DLL_PUBLIC
StepProblemRunner
{
public
:
StepProblemRunner
();
StepProblemRunner
(
StepProblemRunner
&&
other
);
~
StepProblemRunner
();
//! \brief Set an initial solution to warmastart the computation (optional)
void
set_warmstart_solution
(
const
AdimensionalSystemSolution
&
solution
);
void
set_warmstart_solution
(
AdimensionalSystemSolution
&&
solution
);
//! \brief Set the specmicp solver options
void
set_solver_options
(
AdimensionalSystemSolverOptions
&
opts
);
//! \brief Set the callback to save the solution at each step
void
set_step_output
(
stepper_output_f
output
);
//! \brief Return a reference to the solver options
AdimensionalSystemSolverOptions
&
get_solver_options
();
//! \brief Return the solution
const
AdimensionalSystemSolution
&
get_solution
()
const
;
//! \brief Solve the problem
StepProblemStatus
run
(
StepProblem
&
problem
);
private
:
StepProblemRunner
(
const
StepProblem
&
other
)
=
delete
;
StepProblemRunner
&
operator
=
(
const
StepProblem
&
other
)
=
delete
;
struct
SPECMICP_DLL_LOCAL
StepProblemRunnerImpl
;
utils
::
pimpl_ptr
<
StepProblemRunnerImpl
>
m_impl
;
//! \brief Return the solution
const
AdimensionalSystemSolution
*
const
get_ptr_solution
()
const
;
};
// Simple functors to use as constraint updaters
//! \brief Update the total concentration at each step
//!
//! \param update_concentration update to the total concentrations
//!
//! The update must be a vector Nc x 1
class
StepTotalConcentration
{
public
:
StepTotalConcentration
(
const
Eigen
::
Ref
<
Vector
>&
update_concentration
)
:
m_update
(
update_concentration
)
{}
StepTotalConcentration
(
Vector
&&
update_concentration
)
:
m_update
(
update_concentration
)
{}
StepProblemStatus
operator
()
(
uindex_t
cnt
,
const
AdimensionalSystemSolutionExtractor
&
_
,
AdimensionalSystemConstraints
&
constraints
);
private
:
Vector
m_update
;
};
}
// end namespace specmicp
#endif
// SPECMICP_SPECMICP_STEPSOLVER_HPP
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