void Events::execute() {
rates._setSums(eventLists._diffEvents);
properties.time -= log(_random.get01()) / rates._total;
startOver:
double chooseEvent = (rates._total) * _random.get01();
if (chooseEvent < rates._totalAds) {
int pom = static_cast<int> ((chooseEvent / rates._totalAds) * c::A);
Position pomPos(pom % c::w, pom / c::w);
if (molDescent(pomPos)) {
lattice.addMolecule(pomPos);
alterEvents(pomPos);
properties.nAds++, properties.nEvents++;
} else {
goto startOver;
}
} else {
chooseEvent -= rates._totalAds;
double cumulateRates = 0;
int ei = 0, ej = 0;
while (cumulateRates + rates._sumsofDiff[ei] < chooseEvent)
cumulateRates += rates._sumsofDiff[ei++];
ej = static_cast<int> (floor((chooseEvent - cumulateRates) / rates._diff[ei]));
DiffusionEvent diffEvent = eventLists._diffEvents[ei][ej];
lattice.moveMolecule(diffEvent);
for (int64_t direction = 0; direction < c::nDiffusions; ++direction) {
if (lattice[diffEvent.moleculePos].diffEvent(Diffusion(direction)) != c::empty) {
eventLists.properDiffEventReplace(lattice[diffEvent.moleculePos], Diffusion(direction), lattice[diffEvent.moleculePos].bounds);
}
}
alterEvents(diffEvent.moleculePos);
properties.nDiff++, properties.nEvents++;
}
}
void Events::alterEvents(Position pos) {
std::vector<Position> toAlter = lattice.getSetToAlter(pos);
for (auto it = toAlter.begin(); it != toAlter.end(); it++) {
GridCell& molecule = lattice[*it];
int64_t oldBounds = molecule.bounds;
int64_t newBounds = lattice.recalculateBounds(*it);
for (int64_t direction = 0; direction < c::nDiffusions; ++direction) {
if (molecule.diffEvent(Diffusion(direction)) != c::empty) {
eventLists.properDiffEventReplace(molecule, Diffusion(direction), oldBounds);
}
}
for (int64_t direction = 0; direction < c::nDiffusions; ++direction) {
assert(molecule.diffEvent(Diffusion(direction)) == c::empty);
if (lattice[*it + c::ptcdaLength * diffusionResolver[direction]].atomType == AtomType::empty &&
lattice[*it + c::ptcdaLength * diffusionResolver[direction] + diffusionResolver[direction]].atomType == AtomType::empty) {
eventLists.properDiffEventAddition(*it, Diffusion(direction), newBounds);
}
}
}
}
Diffusion create_diffusion() {
return Diffusion();
}
