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;
}
}
}
unsigned int AtomicCompositionTable::CheckStoichiometry(std::ostream& fOut, const Reaction& reaction, const double epsilon)
{
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];
Eigen::VectorXd relative_errors(element_weights_list_.size());
for(int i=0;i<reactant_side.size();i++)
relative_errors(i) = std::fabs(reactant_side(i)-product_side(i))/std::max((reactant_side(i)+product_side(i))*0.5, 1.e-32);
for(int i=0;i<reactant_side.size();i++)
if (relative_errors(i)>epsilon)
{
fOut << "Error in reaction stoichiometry" << std::endl;
fOut << "Atom Reactants Products Rel. error(%)" << std::endl;
for(int k=0;k<reactant_side.size();k++)
{
if (relative_errors(k)*100. > epsilon)
{
fOut << std::left << std::setw(10) << element_names_list_[k];
fOut << std::left << std::setw(16) << reactant_side(k);
fOut << std::left << std::setw(16) << product_side(k);
fOut << std::left << std::setw(16) << relative_errors(k)*100.;
fOut << std::endl;
}
}
return 1;
}
double max_relative_errors = relative_errors.maxCoeff();
if (max_relative_errors>1.e-12)
{
fOut << "Warning: the reaction is not perfectly balanced!" << std::endl;
fOut << "Atom Reactants Products Rel. error(%)" << std::endl;
for(int k=0;k<reactant_side.size();k++)
{
if (relative_errors(k)*100. > 1e-10)
{
fOut << std::left << std::setw(10) << element_names_list_[k];
fOut << std::left << std::setw(16) << reactant_side(k);
fOut << std::left << std::setw(16) << product_side(k);
fOut << std::left << std::setw(16) << relative_errors(k)*100.;
fOut << std::endl;
}
}
return 2;
}
return 0;
}