void test1() {
// test triangle smoothing
unsigned int npt = 5;
double x = sqrt(3.0);
BoundsMatrix *mmat = new BoundsMatrix(npt);
mmat->setUpperBound(0, 1, 1.0);
mmat->setLowerBound(0, 1, 1.0);
mmat->setUpperBound(0, 2, x);
mmat->setLowerBound(0, 2, x);
mmat->setUpperBound(0, 3, 10.0);
mmat->setLowerBound(0, 3, 0.0);
mmat->setUpperBound(0, 4, 10.0);
mmat->setLowerBound(0, 4, 0.0);
mmat->setUpperBound(1, 2, 1.0);
mmat->setLowerBound(1, 2, 1.0);
mmat->setUpperBound(1, 3, x);
mmat->setLowerBound(1, 3, x);
mmat->setUpperBound(1, 4, 10.0);
mmat->setLowerBound(1, 4, 0.0);
mmat->setUpperBound(2, 3, 1.0);
mmat->setLowerBound(2, 3, 1.0);
mmat->setUpperBound(2, 4, x);
mmat->setLowerBound(2, 4, x);
mmat->setUpperBound(3, 4, 1.0);
mmat->setLowerBound(3, 4, 1.0);
BoundsMatPtr mptr(mmat);
triangleSmoothBounds(mptr);
CHECK_INVARIANT(RDKit::feq(mmat->getUpperBound(0, 1), 1.0, 0.001), "");
CHECK_INVARIANT(RDKit::feq(mmat->getLowerBound(0, 1), 1.0, 0.001), "");
CHECK_INVARIANT(RDKit::feq(mmat->getUpperBound(0, 2), 1.732, 0.001), "");
CHECK_INVARIANT(RDKit::feq(mmat->getLowerBound(0, 2), 1.732, 0.001), "");
CHECK_INVARIANT(RDKit::feq(mmat->getUpperBound(0, 3), 2.732, 0.001), "");
CHECK_INVARIANT(RDKit::feq(mmat->getLowerBound(0, 3), 0.732, 0.001), "");
CHECK_INVARIANT(RDKit::feq(mmat->getUpperBound(0, 4), 3.464, 0.001), "");
CHECK_INVARIANT(RDKit::feq(mmat->getLowerBound(0, 4), 0.0, 0.001), "");
CHECK_INVARIANT(RDKit::feq(mmat->getUpperBound(1, 2), 1.0, 0.001), "");
CHECK_INVARIANT(RDKit::feq(mmat->getLowerBound(1, 2), 1.0, 0.001), "");
CHECK_INVARIANT(RDKit::feq(mmat->getUpperBound(1, 3), 1.732, 0.001), "");
CHECK_INVARIANT(RDKit::feq(mmat->getLowerBound(1, 3), 1.732, 0.001), "");
CHECK_INVARIANT(RDKit::feq(mmat->getUpperBound(1, 4), 2.732, 0.001), "");
CHECK_INVARIANT(RDKit::feq(mmat->getLowerBound(1, 4), 0.732, 0.001), "");
CHECK_INVARIANT(RDKit::feq(mmat->getUpperBound(2, 3), 1.0, 0.001), "");
CHECK_INVARIANT(RDKit::feq(mmat->getLowerBound(2, 3), 1.0, 0.001), "");
CHECK_INVARIANT(RDKit::feq(mmat->getUpperBound(2, 4), 1.732, 0.001), "");
CHECK_INVARIANT(RDKit::feq(mmat->getLowerBound(2, 4), 1.732, 0.001), "");
CHECK_INVARIANT(RDKit::feq(mmat->getUpperBound(3, 4), 1.0, 0.001), "");
CHECK_INVARIANT(RDKit::feq(mmat->getLowerBound(3, 4), 1.0, 0.001), "");
DoubleSymmMatrix dmat(npt, 0.0);
RDKit::rng_type generator(42u);
generator.seed(100);
RDKit::uniform_double distrib(0, 1.0);
RDKit::double_source_type rng(generator, distrib);
pickRandomDistMat(*mmat, dmat, rng);
double sumElem = 0.0;
for (unsigned int i = 0; i < dmat.getDataSize(); i++) {
sumElem += dmat.getData()[i];
}
CHECK_INVARIANT(RDKit::feq(sumElem, 14.3079, 0.001), "");
}
