void ReadRWMolsFromSDF(const std::string &file,
std::vector<RDKit::RWMol *> &mols) {
try {
RDKit::SDMolSupplier supplier(file);
mols.reserve(supplier.length());
for (size_t i = 0; i < supplier.length(); ++i) {
RDKit::ROMol *mol = supplier.next();
if (mol) {
RDKit::RWMol *rwMol = new RDKit::RWMol(*mol);
if (rwMol) {
mols.push_back(rwMol);
}
delete mol;
}
}
} catch (RDKit::BadFileException &exc) {
SynchCout(std::string("Cannot read from file: ").append(file));
}
}
int main(int argc, const char* argv[]){
IloEnv env;
try{
IloModel model(env);
IloInt i, j;
const char* filename = "../../../examples/data/facility.data";
if (argc > 1)
filename = argv[1];
std::ifstream file(filename);
if (!file){
env.out() << "usage: " << argv[0] << " <file>" << std::endl;
throw FileError();
}
IloIntArray capacity(env), fixedCost(env);
IloArray<IloIntArray> cost(env);
IloInt nbLocations;
IloInt nbStores;
file >> nbLocations;
file >> nbStores;
capacity = IloIntArray(env, nbLocations);
for(i = 0; i < nbLocations; i++){
file >> capacity[i];
}
fixedCost = IloIntArray(env, nbLocations);
for(i = 0; i < nbLocations; i++){
file >> fixedCost[i];
}
for(j = 0; j < nbStores; j++){
cost.add(IloIntArray(env, nbLocations));
for(i = 0; i < nbLocations; i++){
file >> cost[j][i];
}
}
IloBool consistentData = (fixedCost.getSize() == nbLocations);
consistentData = consistentData && nbStores <= IloSum(capacity);
for (i = 0; consistentData && (i < nbStores); i++)
consistentData = (cost[i].getSize() == nbLocations);
if (!consistentData){
env.out() << "ERROR: data file '"
<< filename << "' contains inconsistent data" << std::endl;
}
IloIntVarArray supplier(env, nbStores, 0, nbLocations - 1);
for (j = 0; j < nbLocations; j++)
model.add(IloCount(supplier, j) <= capacity[j]);
model.add(supplier[2] != supplier[7]);
IloIntVarArray open(env, nbLocations, 0, 1);
for (i = 0; i < nbStores; i++)
model.add(open[supplier[i]] == 1);
IloIntExpr obj = IloScalProd(open, fixedCost);
for (i = 0; i < nbStores; i++)
obj += cost[i][supplier[i]];
model.add(IloMinimize(env, obj));
IloCP cp(model);
cp.setParameter(IloCP::LogVerbosity, IloCP::Quiet);
cp.solve();
cp.out() << std::endl << "Optimal value: " << cp.getValue(obj) << std::endl;
for (j = 0; j < nbLocations; j++){
if (cp.getValue(open[j]) == 1){
cp.out() << "Facility " << j << " is open, it serves stores ";
for (i = 0; i < nbStores; i++){
if (cp.getValue(supplier[i]) == j)
cp.out() << i << " ";
}
cp.out() << std::endl;
}
}
}
catch(IloException& e){
env.out() << " ERROR: " << e.getMessage() << std::endl;
}
env.end();
return 0;
}