Homec4science
Diffusion SpecMiCP / ReactMiCP (kinetics) Browse

specmicp/tests/specmicp/thermocarbo.cpp
87604b01bf0dkinetics

Last Change
Raw File

thermocarbo.cpp
View Options

/*-------------------------------------------------------
- Module : tests/
- File : thermocarbo.cpp
- Author : Fabien Georget
Copyright (c) 2014, Fabien 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:
* Redistributions of source code must retain the above copyright
notice, this list of conditions and the following disclaimer.
* 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.
* Neither the name of the Princeton University 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 OWNER 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 <iostream>
#include "specmicp/reduced_system.hpp"
#include "micpsolver/micpsolver.hpp"
#include "micpsolver/micpsolver_min.hpp"
#include "specmicp/reduced_system_solver.hpp"
#include "database/database.hpp"
#include "specmicp/reaction_path.hpp"
#include <chrono>
class Timer
{
public:
Timer() : beg_(clock_::now()) {}
void reset() { beg_ = clock_::now(); }
double elapsed() const {
return std::chrono::duration_cast<second_>
(clock_::now() - beg_).count(); }
private:
typedef std::chrono::high_resolution_clock clock_;
typedef std::chrono::duration<double, std::ratio<1> > second_;
std::chrono::time_point<clock_> beg_;
};
struct Params
{
specmicp::micpsolver::NCPfunction ncpfunction;
double penalizationfactor;
bool scaling;
};
const Params CCKParam = {specmicp::micpsolver::NCPfunction::penalizedFB, 0.8, false};
const Params FBParam = {specmicp::micpsolver::NCPfunction::penalizedFB, 1.0, false};
const Params minParam = {specmicp::micpsolver::NCPfunction::min, 1.0, true};
void solve_lot_reaction_path(Params param, bool output=true, bool coldstart=false)
{
specmicp::stdlog::ReportLevel() = specmicp::logger::Warning;
specmicp::database::Database database("../data/cemdata_specmicp.js");
std::shared_ptr<specmicp::database::DataContainer> data = database.get_database();
std::map<std::string, std::string> swapping ({
{"H[+]","HO[-]"},
{"Si(OH)4", "SiO(OH)3[-]"}
});
database.swap_components(swapping);
std::shared_ptr<specmicp::ReactionPathModel> model = std::make_shared<specmicp::ReactionPathModel>();
double m_c3s = 0.7;
double m_c2s = 0.3;
double wc = 0.5;
double m_water = wc*((3*56.08+60.08)*m_c3s + (2*56.08+60.08)*m_c2s)*1e-3;
double delta_h2co3 = 0.1;
model->amount_aqueous = {
{"H2O", specmicp::reaction_amount_t(m_water/data->molar_mass_basis_si(0), delta_h2co3)},
{"HCO3[-]", specmicp::reaction_amount_t(0, delta_h2co3)},
{"HO[-]", specmicp::reaction_amount_t(0, -delta_h2co3)},
};
model->amount_minerals = {
{"C3S", specmicp::reaction_amount_t(m_c3s, 0.0)},
{"C2S", specmicp::reaction_amount_t(m_c2s, 0.0)}
};
model->database_path = "../data/cemdata_specmicp.js";
Eigen::VectorXd totaq(5);
double totiter = 0;
double totfact = 0;
Eigen::VectorXd x;
specmicp::ReactionPathDriver driver(model, data, x);
driver.get_options().solver_options.penalization_factor = param.penalizationfactor;
driver.get_options().ncp_function = param.ncpfunction;
//driver.get_options().conservation_water = false;
driver.get_options().solver_options.use_scaling = param.scaling;
driver.get_options().solver_options.max_factorization_step = 1;
driver.get_options().solver_options.factor_gradient_search_direction = 50;
driver.get_options().solver_options.maxstep = 50;
driver.get_options().solver_options.maxiter_maxstep = 50;
driver.get_options().solver_options.max_iter = 50;
driver.get_options().allow_restart = true;
driver.get_options().charge_keeper = database.component_label_to_id("HO[-]");
if (output)
{
std::cout << "Reaction_path return_code nb_iter nb_fact pH";
for (auto it = data->labels_basis.begin(); it!= data->labels_basis.end(); ++it)
{
std::cout << " " << *it;
}
for (auto it = data->labels_minerals.begin(); it!= data->labels_minerals.end(); ++it)
{
std::cout << " " << *it;
}
std::cout << std::endl;
}
int max_step=41;
for (int i=0; i<max_step; ++i)
{
specmicp::micpsolver::MiCPPerformance perf = driver.one_step(x, coldstart);
specmicp::EquilibriumState solution = driver.get_current_solution();
solution.total_aqueous_concentrations(totaq);
if (output)
{
std::cout << i*(0.1) << " " << (int) perf.return_code << " "
<< perf.nb_iterations << " " << perf.nb_factorization << " "
<< solution.pH() << " "
<< solution.mass_water() << " " << totaq.block(1,0,data->nb_component-1,1).transpose();
//<< solution.molality_secondary(database.aqueous_label_to_id("CO2")) << "\t" ;
for (int m=0; m < data->nb_mineral; ++m) std::cout << " " << solution.moles_mineral(m);
std::cout << std::endl;
totiter += perf.nb_iterations;
totfact += perf.nb_factorization;
}
}
if(output)
{
std::cout << "Average iterations : " << totiter/max_step << std::endl;
std::cout << "Average factorization : " << totfact/max_step << std::endl;
}
}
void solve()
{
specmicp::stdlog::ReportLevel() = specmicp::logger::Debug;
specmicp::database::Database database("../data/cemdata_specmicp.js");
std::shared_ptr<specmicp::database::DataContainer> data = database.get_database();
std::map<std::string, std::string> swapping ({
{"H[+]","HO[-]"},
{"Si(OH)4", "SiO(OH)3[-]"}
});
database.swap_components(swapping);
std::shared_ptr<specmicp::ReactionPathModel> model = std::make_shared<specmicp::ReactionPathModel>();
double m_c3s = 0.7;
double m_c2s = 0.3;
double wc = 0.2;
double m_water = wc*((3*56.08+60.08)*m_c3s + (2*56.08+60.08)*m_c2s)*1e-3;
double delta_h2co3 = 0.1;
model->amount_aqueous = {
{"H2O", specmicp::reaction_amount_t(m_water/data->molar_mass_basis_si(0), delta_h2co3)},
{"HCO3[-]", specmicp::reaction_amount_t(0, delta_h2co3)},
{"HO[-]", specmicp::reaction_amount_t(0, -delta_h2co3)},
};
model->amount_minerals = {
{"C3S", specmicp::reaction_amount_t(m_c3s, 0.0)},
{"C2S", specmicp::reaction_amount_t(m_c2s, 0.0)}
};
//x(0) = m_water;
model->database_path = "../data/cemdata_specmicp.js";
specmicp::ReactionPathDriver driver(model, data);
driver.dissolve_to_components();
Eigen::VectorXd totaq(data->nb_component);
Eigen::VectorXd x(data->nb_component+data->nb_mineral);
x(0) = 1.0;
x.block(1, 0, data->nb_component-1, 1).setConstant(-2);
x.block(data->nb_component, 0, data->nb_mineral, 1).setZero();
//driver.get_options().solver_options.penalization_factor = 0.8;
//driver.get_options().ncp_function = specmicp::micpsolver::NCPfunction::penalizedFB;
driver.get_options().ncp_function = specmicp::micpsolver::NCPfunction::min;
driver.get_options().solver_options.use_scaling = false;
driver.get_options().solver_options.max_factorization_step = 1;
driver.get_options().solver_options.factor_gradient_search_direction = 50;
driver.get_options().solver_options.maxstep = 50;
driver.get_options().solver_options.maxiter_maxstep = 50;
driver.get_options().solver_options.max_iter = 100;
driver.get_options().allow_restart = false;
driver.get_options().solver_options.power_descent_condition = 2.0;
std::cout << "Reaction_path return_code nb_iter nb_fact pH";
for (auto it = data->labels_basis.begin(); it!= data->labels_basis.end(); ++it)
{
std::cout << " " << *it;
}
for (auto it = data->labels_minerals.begin(); it!= data->labels_minerals.end(); ++it)
{
std::cout << " " << *it;
}
std::cout << std::endl;
specmicp::micpsolver::MiCPPerformance perf = driver.one_step(x);
specmicp::EquilibriumState solution = driver.get_current_solution();
solution.total_aqueous_concentrations(totaq);
std::cout << 0.0 << " " << (int) perf.return_code << " "
<< perf.nb_iterations << " " << perf.nb_factorization << " "
<< solution.pH() << " "
<< solution.mass_water() << " " << totaq.block(1,0,data->nb_component-1,1).transpose();
for (int m=0; m < data->nb_mineral; ++m) std::cout << " " << solution.moles_mineral(m);
std::cout << std::endl;
std::cout << "Solution \n" << x << std::endl;
}
int main()
{
specmicp::logger::ErrFile::stream() = &std::cerr;
//solve();
int nbloop = 20000;
solve_lot_reaction_path(CCKParam, true);
Timer tmr;
// for (int i=0; i<nbloop; ++i) {solve_lot_reaction_path(CCKParam, false);}
// std::cout << "CCK runtime: " << tmr.elapsed()/nbloop << std::endl;
// solve_lot_reaction_path(CCKParam, true, true);
// tmr.reset();
// for (int i=0; i<nbloop; ++i) {solve_lot_reaction_path(CCKParam, false, true);}
// std::cout << "CCK coldstart runtime: " << tmr.elapsed()/nbloop << std::endl;
// solve_lot_reaction_path(FBParam, true);
// tmr.reset();
// for (int i=0; i<nbloop; ++i) {solve_lot_reaction_path(FBParam, false);}
// std::cout << "FB runtime: " << tmr.elapsed()/nbloop << std::endl;
// solve_lot_reaction_path(FBParam, true, true);
// tmr.reset();
// for (int i=0; i<nbloop; ++i) {solve_lot_reaction_path(FBParam, false, true);}
// std::cout << "FB coldstart runtime: " << tmr.elapsed()/nbloop << std::endl;
//solve_lot_reaction_path(minParam, true);
// tmr.reset();
// for (int i=0; i<nbloop; ++i) {solve_lot_reaction_path(minParam, false);}
// std::cout << "min runtime: " << tmr.elapsed()/nbloop << std::endl;
// solve_lot_reaction_path(minParam, true, true);
}
c4science · Help