unsigned int AtomicCompositionTable::CorrectStoichiometry(Reaction& reaction)
{
Eigen::VectorXd reactant_side(element_weights_list_.size());
Eigen::VectorXd product_side(element_weights_list_.size());
reactant_side.setZero();
product_side.setZero();
for (unsigned int i = 0; i<reaction.reactant_nu_indices().size(); i++)
for (int j = 0; j<reactant_side.size(); j++)
reactant_side(j) += element_coefficients_list_(reaction.reactant_nu_indices()[i], j)*reaction.reactant_nu()[i];
for (unsigned int i = 0; i<reaction.product_nu_indices().size(); i++)
for (int j = 0; j<product_side.size(); j++)
product_side(j) += element_coefficients_list_(reaction.product_nu_indices()[i], j)*reaction.product_nu()[i];
// Propose correction
{
// List of available elements
std::vector<unsigned int> indices_available_elements;
for (int k = 0; k<reactant_side.size(); k++)
if (reactant_side(k) > 0.)
indices_available_elements.push_back(k);
unsigned int m = indices_available_elements.size();
unsigned int n = reaction.product_nu_indices().size();
if (m <= n)
{
Eigen::VectorXd beta(m);
for (unsigned int k = 0; k < m; k++)
{
unsigned int j = indices_available_elements[k];
beta(k) = reactant_side(j) - product_side(j);
}
Eigen::MatrixXd nu(m, n);
for (unsigned int i = 0; i<reaction.product_nu_indices().size(); i++)
for (unsigned int k = 0; k < m; k++)
{
unsigned int j = indices_available_elements[k];
nu(k, i) = element_coefficients_list_(reaction.product_nu_indices()[i], j);
}
Eigen::VectorXd delta(n);
if (m == n)
delta = nu.fullPivLu().solve(beta);
else
delta = nu.jacobiSvd(Eigen::ComputeThinU | Eigen::ComputeThinV).solve(beta);
for (unsigned int i = 0; i < reaction.product_nu_indices().size(); i++)
{
const double new_coefficient = reaction.product_nu()[i] + delta(i);
reaction.set_product_nu(i, new_coefficient);
}
return 1;
}
else
{
return 0;
}
}
}
