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), ""); }