// Based on an implementation from a correspondance with Bernd Rohde.
void EvenSamplePairsStrategy::initializeStrategy(const ChemicalReaction &,
const BBS &bbs) {
size_t npos = bbs.size();
used_count.resize(npos);
std::fill(used_count.begin(), used_count.end(), 0);
var_used.resize(npos);
for (size_t i = 0; i < npos; ++i) {
var_used[i].resize(m_permutationSizes[i]);
std::fill(var_used[i].begin(), var_used[i].end(), 0);
}
boost::uint64_t nmonomers = 0;
for (size_t i = 0; i < bbs.size(); ++i) nmonomers += m_permutationSizes[i];
pair_used.resize(nmonomers);
for (size_t i = 0; i < nmonomers; ++i) {
pair_used[i].resize(nmonomers);
std::fill(pair_used[i].begin(), pair_used[i].end(), 0);
}
pair_counts.resize(npos);
for (size_t i = 0; i < npos; i++) {
pair_counts[i].resize(npos);
std::fill(pair_counts[i].begin(), pair_counts[i].end(), 0);
}
/* Initialize random number generator */
/* Find modulus */
for (M = 1; M < rdcast<size_t>(m_numPermutations); M = 2 * M)
;
/* Set factor */
a = 5;
b = 7;
// control of random number and heuristics
seed = 0;
m_numPermutationsProcessed = 0;
nslack = 0; // increase this to break evenness criteria
rejected_period = 0;
rejected_unique = 0;
rejected_slack_condition = 0;
rejected_bb_sampling_condition = 0;
selected.clear(); // clear the selected (unique) set
}
int main (void){
ofstream plik("wyniki.txt", ios_base::out);
//InversiveGenerator (_MIN, _MAX, _SEED, _a, _b)
//LinearGenerator (_MIN, _MAX, _SEED, _a, _b)
//BBS (_p, _q, _MIN, _SEED)
InversiveGenerator inwersyjny(0, 17, 0, 5, 1);
LinearGenerator liniowy(0, 16, 0, 5, 1);
BBS blum (11,11,0,5);
cout << "\tICG\tLCG\tBBS" << endl;
cout << "Min\t" << inwersyjny.getMin() << "\t" << liniowy.getMin() << "\t" << blum.getMin() << endl;
cout << "Max\t" << inwersyjny.getMax() << "\t" << liniowy.getMax() << "\t" << blum.getMax() << endl;
cout << "Seed\t" << inwersyjny.getSeed() << "\t" << liniowy.getSeed() << "\t" << blum.getSeed() << endl;
cout << "I\t" << inwersyjny.getA() << "\t" << liniowy.getA() << "\t" << blum.getP() << endl;
cout << "II\t" << inwersyjny.getB() << "\t" << liniowy.getB() << "\t" << blum.getQ() << endl;
cout << endl << "Wylosowane liczby:" << endl;
cout << "Generator liniowy:\t";
for (int i = 0; i < 10; i++)
liniowy.print();
cout << endl;
cout << "Generator inwersyjny:\t";
for (int i = 0; i < 10; i++)
inwersyjny.print();
cout << endl;
cout << "Generator Blum Blum Shub:\t";
for (int i = 0; i < 10; i++)
blum.print();
cout << endl;
cout << "Testy:" << endl;
liniowy.setSeed(0);
inwersyjny.setSeed(0);
blum.setSeed(5);
Test * array [] = {
new statTest(&inwersyjny), new statTest(&liniowy), new statTest(&blum),
new autoTest(&inwersyjny), new autoTest(&liniowy), new autoTest(&blum),
new runsTest(&inwersyjny), new runsTest(&liniowy), new runsTest(&blum)};
for (int i = 0; i < 9; i++)
{
array[i]->runTest();
array[i]->displayResult(plik);
}
plik.close();
return 0;
}
BBS removeNonmatchingReagents(const ChemicalReaction &rxn, BBS bbs,
const EnumerationParams ¶ms) {
PRECONDITION(bbs.size() <= rxn.getNumReactantTemplates(),
"Number of Reagents not compatible with reaction templates");
BBS result;
result.resize(bbs.size());
for (size_t reactant_idx = 0; reactant_idx < bbs.size(); ++reactant_idx) {
size_t removedCount = 0;
const unsigned int maxMatches =
(params.reagentMaxMatchCount == INT_MAX)
? 0
: rdcast<unsigned int>(params.reagentMaxMatchCount);
ROMOL_SPTR reactantTemplate = rxn.getReactants()[reactant_idx];
for (size_t reagent_idx = 0; reagent_idx < bbs[reactant_idx].size();
++reagent_idx) {
ROMOL_SPTR mol = bbs[reactant_idx][reagent_idx];
size_t matches =
countMatches(*mol.get(), *reactantTemplate.get(), maxMatches);
bool removeReagent = false;
if (!matches || matches > rdcast<size_t>(params.reagentMaxMatchCount)) {
removeReagent = true;
}
if (!removeReagent && params.sanePartialProducts) {
// see if we have any sane products in the results
std::vector<MOL_SPTR_VECT> partialProducts =
rxn.runReactant(mol, reactant_idx);
for (size_t productTemplate_idx = 0;
productTemplate_idx < partialProducts.size();
++productTemplate_idx) {
int saneProducts = 0;
for (size_t product_idx = 0;
product_idx < partialProducts[productTemplate_idx].size();
++product_idx) {
try {
RWMol *m = dynamic_cast<RWMol *>(
partialProducts[productTemplate_idx][product_idx].get());
MolOps::sanitizeMol(*m);
saneProducts++;
} catch (...) {
}
}
if (!saneProducts) {
// if any product template has no sane products, we bail
removeReagent = true;
break;
}
}
}
if (removeReagent)
removedCount++;
else
result[reactant_idx].push_back(mol);
}
if (removedCount) {
BOOST_LOG(rdInfoLog) << "Removed " << removedCount
<< " non matching reagents at template "
<< reactant_idx << std::endl;
}
}
return result;
}
