std::size_t initialize_state (vsmc::SingleParticle<gmm_state> sp)
{
double mu0 = sp.particle().value().mu0();
double sd0 = sp.particle().value().sd0();
double shape0 = sp.particle().value().shape0();
double scale0 = sp.particle().value().scale0();
vsmc::cxx11::normal_distribution<> rmu(mu0, sd0);
vsmc::cxx11::gamma_distribution<> rlambda(shape0, scale0);
vsmc::cxx11::gamma_distribution<> rweight(1, 1);
const std::size_t cn = sp.state(0).comp_num();
double sum_weight = 0;
for (std::size_t d = 0; d != cn; ++d) {
sp.state(0).mu(d) = rmu(sp.rng());
sp.state(0).lambda(d) = rlambda(sp.rng());
sp.state(0).weight(d) = rweight(sp.rng());
sum_weight += sp.state(0).weight(d);
}
for (std::size_t d = 0; d != cn; ++d)
sp.state(0).weight(d) /= sum_weight;
if (sp.particle().value().ordered())
sp.state(0).sort_mu();
sp.particle().value().log_target(sp.state(0));
return 0;
}
void InterfaceKinetics::checkPartialEquil() {
int i, irxn;
vector_fp dmu(nTotalSpecies(), 0.0);
vector_fp rmu(nReactions(), 0.0);
vector_fp frop(nReactions(), 0.0);
vector_fp rrop(nReactions(), 0.0);
vector_fp netrop(nReactions(), 0.0);
if (m_nrev > 0) {
doublereal rt = GasConstant*thermo(0).temperature();
cout << "T = " << thermo(0).temperature() << " " << rt << endl;
int n, nsp, k, ik=0;
//doublereal rt = GasConstant*thermo(0).temperature();
// doublereal rrt = 1.0/rt;
int np = nPhases();
doublereal delta;
for (n = 0; n < np; n++) {
thermo(n).getChemPotentials(DATA_PTR(dmu) + m_start[n]);
nsp = thermo(n).nSpecies();
for (k = 0; k < nsp; k++) {
delta = Faraday * m_phi[n] * thermo(n).charge(k);
//cout << thermo(n).speciesName(k) << " " << (delta+dmu[ik])/rt << " " << dmu[ik]/rt << endl;
dmu[ik] += delta;
ik++;
}
}
// compute Delta mu^ for all reversible reactions
m_rxnstoich.getRevReactionDelta(m_ii, DATA_PTR(dmu), DATA_PTR(rmu));
getFwdRatesOfProgress(DATA_PTR(frop));
getRevRatesOfProgress(DATA_PTR(rrop));
getNetRatesOfProgress(DATA_PTR(netrop));
for (i = 0; i < m_nrev; i++) {
irxn = m_revindex[i];
cout << "Reaction " << reactionString(irxn)
<< " " << rmu[irxn]/rt << endl;
printf("%12.6e %12.6e %12.6e %12.6e \n",
frop[irxn], rrop[irxn], netrop[irxn],
netrop[irxn]/(frop[irxn] + rrop[irxn]));
}
}
}
