double _ln_gammacElec(int i, unifac_solution *s)
{
double result;
result = log(_phiElec(i, s)/s->xi[i]) + 1 - _phiElec(i, s)/s->xi[i]
+ Z/2*_q(s->m[i]) * (1 - _phi(i, s)/_theta(i, s)
+ log(_phi(i, s)/_theta(i, s)));
return result;
}
/**
* Calculate that natural log of the combinatorial component of the activity coefficient for the ith molecule in the solution.
* \f[
* \ln\gamma_i^c = \ln\frac{\phi_i}{x_i}
* + \frac{z}{2}q_i\ln\frac{\theta_i}{\phi_i} + L_i
* - \frac{\phi_i}{x_i}\sum_{j=1}^n x_j L_j
* \f]
* @param i Molecule ID in the solution.
* @param s Solution
* @returns ln(gamma_i^c)
*/
double _ln_gammac(int i, unifac_solution *s)
{
int j;
double result, sum = 0;
for(j=0; j<s->nsolutes; j++)
sum += s->xi[i] * _L(s->m[i]);
result = log(_phi(i, s)/s->xi[i])
+ Z/2*_q(s->m[i])*log(_theta(i, s)/_phi(i, s))
+ _L(s->m[i])
- _phi(i, s)/s->xi[i] * sum;
return result;
}
void
IsotropicSphereModel::doGenerate(Catalog& catalog)
{
if (catalog.getType() != _catType)
{
std::stringstream ss;
ss << "Generate failed. Model '" << ModelMapper::instance()->getKey(getType())
<< "'. Provided catalog type doesn't match requested one.";
Exception exc(type::EXCEPTION_WARNING + type::EXCEPTION_MOD_NO_PREFIX,
ss.str(), PRETTY_FUNCTION);
throw exc;
}
for (std::size_t i = 0; i < getNumberOfEntries(); ++i)
{
CatalogEntryGrbcat* entry = createEntry();
entry->getCoordFlag() = 0.0;
entry->getCoodinates().getX0() = _time(getGenerator());
entry->getCoodinates().getX1() = 1.0;
entry->getCoodinates().getX2() = _phi(getGenerator());
entry->getCoodinates().getX3() = _theta(getGenerator());
catalog.getEntries().push_back(entry);
}
}
