Homec4science
Diffusion SpecMiCP / ReactMiCP (master) Browse

specmicp/src/specmicp/problem_solver/initializer.cpp
4a35a1990d56master

Last Change
Raw File

initializer.cpp
View Options

/* =============================================================================
Copyright (c) 2014-2017 F. Georget <fabieng@princeton.edu> Princeton University
Copyright (c) 2017-2019 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 "initializer.hpp"
#include "specmicp_database/data_container.hpp"
#include "specmicp_database/database.hpp"
#include "specmicp_common/simplex/simplex_program.hpp"
#include "specmicp_common/simplex/simplex_solver.hpp"
#include "specmicp_common/physics/constants.hpp"
#include "specmicp_common/physics/units.hpp"
#include "specmicp_common/compat.hpp"
namespace specmicp {
// ============================ //
// //
// Definition of implementation //
// //
// ============================ //
class SPECMICP_DLL_LOCAL SpecMiCPInitProgram:
public simplex::SimplexProgram<SpecMiCPInitProgram>
{
public:
SpecMiCPInitProgram(std::shared_ptr<database::DataContainer>& data,
const Eigen::Ref<const Vector>& total_concentrations):
m_total_concentrations(total_concentrations),
m_data(data)
{}
friend class SimplexProgram<SpecMiCPInitProgram>;
protected:
index_t nb_equalities_impl() const {
return m_data->nb_aqueous_components();
}
index_t nb_variables_impl() const {
return m_data->nb_aqueous_components()+m_data->nb_mineral();
}
void get_starting_guess_impl(Eigen::Ref<Vector> m_xB);
void get_cB_impl(Eigen::Ref<Vector> cB) ;
void compute_sN_impl(
const Eigen::Ref<const BasisType>& Nbasis,
const Eigen::Ref<const Vector>& lambda,
Eigen::Ref<Vector> sN
);
void fill_Aq_impl(
const Eigen::Ref<const BasisType>& Nbasis,
Eigen::Ref<Vector> Aq,
index_t q
);
scalar_t cN_q_impl(
const Eigen::Ref<const BasisType>& Nbasis,
index_t q) const;
bool is_component(index_t i) const {
return i < m_data->nb_aqueous_components();
}
bool is_secondary(index_t i) const {
return i >= m_data->nb_aqueous_components();
}
index_t index_component(index_t i) const {
return i + database::offset_aqueous_component;
}
index_t index_secondary(index_t i) const {
return i - m_data->nb_aqueous_components();
}
private:
scalar_t c_component(index_t i) const;
scalar_t c_mineral(index_t j) const;
Vector m_total_concentrations;
std::shared_ptr<database::DataContainer> m_data;
};
template class SPECMICP_DLL_LOCAL simplex::SimplexSolver<SpecMiCPInitProgram>;
struct SpecMiCPInit::SpecMiCPInitImpl
{
SpecMiCPInitImpl(std::shared_ptr<database::DataContainer>& data,
const Eigen::Ref<const Vector>& total_concentrations):
m_program(make_unique<SpecMiCPInitProgram>(data, total_concentrations)),
m_solver(make_unique<simplex::SimplexSolver<SpecMiCPInitProgram>>(*(m_program.get())))
{}
ReturnCode solve();
scalar_t get_solution(
Vector& components,
Vector& minerals
);
std::unique_ptr<SpecMiCPInitProgram> m_program;
std::unique_ptr<simplex::SimplexSolver<SpecMiCPInitProgram>> m_solver;
};
SpecMiCPInit::SpecMiCPInit(std::shared_ptr<database::DataContainer>& data,
const Eigen::Ref<const Vector>& total_concentrations):
m_impl(utils::make_pimpl<SpecMiCPInitImpl>(data, total_concentrations))
{}
SpecMiCPInit::~SpecMiCPInit() = default;
ReturnCode SpecMiCPInit::solve()
{
return m_impl->solve();
}
scalar_t SpecMiCPInit::get_solution(
Vector& components,
Vector& minerals
)
{
return m_impl->get_solution(components, minerals);
}
// ============================ //
// //
// Implementation //
// //
// ============================ //
ReturnCode simplex_retcode_to_generic(simplex::SimplexSolverReturnCode ret)
{
ReturnCode gret;
switch (ret) {
case simplex::SimplexSolverReturnCode::Error:
gret = ReturnCode::CriticalError;
break;
case simplex::SimplexSolverReturnCode::Unbounded:
gret = ReturnCode::Error;
break;
case simplex::SimplexSolverReturnCode::NotConverged:
gret = ReturnCode::NotFinishedYet;
break;
case simplex::SimplexSolverReturnCode::Success:
gret = ReturnCode::Success;
break;
}
return gret;
}
ReturnCode SpecMiCPInit::SpecMiCPInitImpl::solve()
{
const simplex::SimplexSolverReturnCode ret = m_solver->solve();
return simplex_retcode_to_generic(ret);
}
scalar_t SpecMiCPInit::SpecMiCPInitImpl::get_solution(
Vector& components,
Vector& minerals
)
{
Vector sol;
auto obj = m_solver->get_solution(sol);
components.setZero(database::offset_aqueous_component+m_program->size_B());
components.segment(database::offset_aqueous_component,
m_program->size_B()
) = sol.segment(0, m_program->size_B());
minerals.setZero(m_program->size_N());
minerals = sol.segment(m_program->size_B(),m_program->size_N());
return obj;
}
void SpecMiCPInitProgram::get_starting_guess_impl(Eigen::Ref<Vector> m_xB) {
specmicp_assert(m_xB.rows()==nb_equalities_impl());
m_xB = m_total_concentrations.segment(database::offset_aqueous_component,
m_data->nb_aqueous_components());
}
void SpecMiCPInitProgram::get_cB_impl(Eigen::Ref<Vector> cB) {
specmicp_assert(cB.rows()==nb_equalities_impl());
for (index_t i=0; i<size_B();++i) {
cB(i) = c_component(index_component(i));
}
}
void SpecMiCPInitProgram::compute_sN_impl(
const Eigen::Ref<const BasisType>& Nbasis,
const Eigen::Ref<const Vector>& lambda,
Eigen::Ref<Vector> sN
)
{
for (index_t k=0; k<size_N(); ++k) {
auto r = Nbasis(k);
if (is_component(r)) {
sN(k) = c_component(index_component(r))-lambda(r);
} else {
const auto m = index_secondary(r);
sN(k) = c_mineral(m);
for (index_t i=0; i<size_B(); ++i) {
sN(k) -= m_data->nu_mineral(m,index_component(i))*lambda(i);
}
}
}
}
void SpecMiCPInitProgram::fill_Aq_impl(
const Eigen::Ref<const BasisType>& Nbasis,
Eigen::Ref<Vector> Aq,
index_t q
)
{
auto r = Nbasis(q);
if (is_component(r)) {
Aq.setZero();
Aq(r) = 1.0;
} else {
const auto m = index_secondary(r);
for (index_t i=0; i<size_B(); ++i) {
Aq(i) = m_data->nu_mineral(m,index_component(i));
}
}
}
scalar_t SpecMiCPInitProgram::cN_q_impl(
const Eigen::Ref<const BasisType>& Nbasis,
index_t q) const {
auto k = Nbasis(q);
if (is_component(k)) {
return c_component(index_component(k));
} else {
return c_mineral(index_secondary(k));
}
}
scalar_t SpecMiCPInitProgram::c_component(index_t i) const {
auto c = m_data->gibbs_energy_component(i)/(constants::gas_constant*units::celsius(25.0));
return c;
}
scalar_t SpecMiCPInitProgram::c_mineral(index_t m) const {
auto c = m_data->gibbs_energy_mineral(m)/(constants::gas_constant*units::celsius(25.0));
return c;
}
} // namespace specmicp
c4science · Help