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//
// Copyright (C) 2004-2025 Greg Landrum and other RDKit contributors
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#include <catch2/catch_all.hpp>
#include "BoundsMatrix.h"
#include "TriangleSmooth.h"
#include <iostream>
#include <boost/smart_ptr.hpp>
#include <cmath>
#include <Numerics/SymmMatrix.h>
#include "DistGeomUtils.h"
#include <RDGeneral/utils.h>
using namespace DistGeom;
using namespace RDNumeric;
TEST_CASE("test1") {
unsigned int npt = 5;
double x = sqrt(3.0);
auto *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);
REQUIRE_THAT(mmat->getUpperBound(0, 1),
Catch::Matchers::WithinAbs(1.0, 0.001));
REQUIRE_THAT(mmat->getLowerBound(0, 1),
Catch::Matchers::WithinAbs(1.0, 0.001));
REQUIRE_THAT(mmat->getUpperBound(0, 2),
Catch::Matchers::WithinAbs(1.732, 0.001));
REQUIRE_THAT(mmat->getLowerBound(0, 2),
Catch::Matchers::WithinAbs(1.732, 0.001));
REQUIRE_THAT(mmat->getUpperBound(0, 3),
Catch::Matchers::WithinAbs(2.732, 0.001));
REQUIRE_THAT(mmat->getLowerBound(0, 3),
Catch::Matchers::WithinAbs(0.732, 0.001));
REQUIRE_THAT(mmat->getUpperBound(0, 4),
Catch::Matchers::WithinAbs(3.464, 0.001));
REQUIRE_THAT(mmat->getLowerBound(0, 4),
Catch::Matchers::WithinAbs(0.0, 0.001));
REQUIRE_THAT(mmat->getUpperBound(1, 2),
Catch::Matchers::WithinAbs(1.0, 0.001));
REQUIRE_THAT(mmat->getLowerBound(1, 2),
Catch::Matchers::WithinAbs(1.0, 0.001));
REQUIRE_THAT(mmat->getUpperBound(1, 3),
Catch::Matchers::WithinAbs(1.732, 0.001));
REQUIRE_THAT(mmat->getLowerBound(1, 3),
Catch::Matchers::WithinAbs(1.732, 0.001));
REQUIRE_THAT(mmat->getUpperBound(1, 4),
Catch::Matchers::WithinAbs(2.732, 0.001));
REQUIRE_THAT(mmat->getLowerBound(1, 4),
Catch::Matchers::WithinAbs(0.732, 0.001));
REQUIRE_THAT(mmat->getUpperBound(2, 3),
Catch::Matchers::WithinAbs(1.0, 0.001));
REQUIRE_THAT(mmat->getLowerBound(2, 3),
Catch::Matchers::WithinAbs(1.0, 0.001));
REQUIRE_THAT(mmat->getUpperBound(2, 4),
Catch::Matchers::WithinAbs(1.732, 0.001));
REQUIRE_THAT(mmat->getLowerBound(2, 4),
Catch::Matchers::WithinAbs(1.732, 0.001));
REQUIRE_THAT(mmat->getUpperBound(3, 4),
Catch::Matchers::WithinAbs(1.0, 0.001));
REQUIRE_THAT(mmat->getLowerBound(3, 4),
Catch::Matchers::WithinAbs(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];
}
REQUIRE_THAT(sumElem, Catch::Matchers::WithinAbs(14.3079, 0.001));
}
TEST_CASE("testIssue216") {
RDNumeric::DoubleSymmMatrix dmat(4);
dmat.setVal(0, 0, 0.0);
dmat.setVal(0, 1, 1.0);
dmat.setVal(0, 2, 1.0);
dmat.setVal(0, 3, 1.0);
dmat.setVal(1, 1, 0.0);
dmat.setVal(1, 2, 1.0);
dmat.setVal(1, 3, 1.0);
dmat.setVal(2, 2, 0.0);
dmat.setVal(2, 3, 1.0);
dmat.setVal(3, 3, 0.0);
std::cout << dmat;
RDGeom::PointPtrVect pos;
for (int i = 0; i < 4; i++) {
auto *pt = new RDGeom::Point3D();
pos.push_back(pt);
}
bool gotCoords = DistGeom::computeInitialCoords(dmat, pos);
REQUIRE(gotCoords);
for (int i = 1; i < 4; i++) {
RDGeom::Point3D pti = *(RDGeom::Point3D *)pos[i];
for (int j = 0; j < i; j++) {
RDGeom::Point3D ptj = *(RDGeom::Point3D *)pos[j];
ptj -= pti;
REQUIRE_THAT(ptj.length(), Catch::Matchers::WithinAbs(1.0, 0.02));
}
}
for (int i = 0; i < 4; i++) {
delete pos[i];
}
}
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