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109 lines
4.2 KiB
C++
109 lines
4.2 KiB
C++
// $Id$
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//
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// Copyright (C) 2004-2006 Rational Discovery LLC
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//
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// @@ All Rights Reserved @@
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//
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#include "BoundsMatrix.h"
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#include "TriangleSmooth.h"
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#include <iostream>
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#include <boost/smart_ptr.hpp>
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#include <math.h>
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#include <Numerics/SymmMatrix.h>
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#include "DistGeomUtils.h"
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#include <RDGeneral/utils.h>
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using namespace DistGeom;
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using namespace RDNumeric;
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void test1() {
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// test triangle smoothing
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unsigned int npt = 5;
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double x= sqrt(3.0);
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BoundsMatrix * mmat = new BoundsMatrix(npt);
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mmat->setUpperBound(0, 1, 1.0); mmat->setLowerBound(0, 1, 1.0);
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mmat->setUpperBound(0, 2, x); mmat->setLowerBound(0, 2, x);
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mmat->setUpperBound(0, 3, 10.0); mmat->setLowerBound(0, 3, 0.0);
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mmat->setUpperBound(0, 4, 10.0); mmat->setLowerBound(0, 4, 0.0);
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mmat->setUpperBound(1, 2, 1.0); mmat->setLowerBound(1, 2, 1.0);
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mmat->setUpperBound(1, 3, x); mmat->setLowerBound(1, 3, x);
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mmat->setUpperBound(1, 4, 10.0); mmat->setLowerBound(1, 4, 0.0);
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mmat->setUpperBound(2, 3, 1.0); mmat->setLowerBound(2, 3, 1.0);
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mmat->setUpperBound(2, 4, x); mmat->setLowerBound(2, 4, x);
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mmat->setUpperBound(3, 4, 1.0); mmat->setLowerBound(3, 4, 1.0);
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BoundsMatPtr mptr(mmat);
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triangleSmoothBounds(mptr);
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CHECK_INVARIANT(RDKit::feq(mmat->getUpperBound(0, 1), 1.0, 0.001), "");
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CHECK_INVARIANT(RDKit::feq(mmat->getLowerBound(0, 1), 1.0, 0.001), "");
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CHECK_INVARIANT(RDKit::feq(mmat->getUpperBound(0, 2), 1.732, 0.001), "");
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CHECK_INVARIANT(RDKit::feq(mmat->getLowerBound(0, 2), 1.732, 0.001), "");
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CHECK_INVARIANT(RDKit::feq(mmat->getUpperBound(0, 3), 2.732, 0.001), "");
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CHECK_INVARIANT(RDKit::feq(mmat->getLowerBound(0, 3), 0.732, 0.001), "");
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CHECK_INVARIANT(RDKit::feq(mmat->getUpperBound(0, 4), 3.464, 0.001), "");
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CHECK_INVARIANT(RDKit::feq(mmat->getLowerBound(0, 4), 0.0, 0.001), "");
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CHECK_INVARIANT(RDKit::feq(mmat->getUpperBound(1, 2), 1.0, 0.001), "");
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CHECK_INVARIANT(RDKit::feq(mmat->getLowerBound(1, 2), 1.0, 0.001), "");
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CHECK_INVARIANT(RDKit::feq(mmat->getUpperBound(1, 3), 1.732, 0.001), "");
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CHECK_INVARIANT(RDKit::feq(mmat->getLowerBound(1, 3), 1.732, 0.001), "");
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CHECK_INVARIANT(RDKit::feq(mmat->getUpperBound(1, 4), 2.732, 0.001), "");
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CHECK_INVARIANT(RDKit::feq(mmat->getLowerBound(1, 4), 0.732, 0.001), "");
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CHECK_INVARIANT(RDKit::feq(mmat->getUpperBound(2, 3), 1.0, 0.001), "");
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CHECK_INVARIANT(RDKit::feq(mmat->getLowerBound(2, 3), 1.0, 0.001), "");
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CHECK_INVARIANT(RDKit::feq(mmat->getUpperBound(2, 4), 1.732, 0.001), "");
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CHECK_INVARIANT(RDKit::feq(mmat->getLowerBound(2, 4), 1.732, 0.001), "");
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CHECK_INVARIANT(RDKit::feq(mmat->getUpperBound(3, 4), 1.0, 0.001), "");
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CHECK_INVARIANT(RDKit::feq(mmat->getLowerBound(3, 4), 1.0, 0.001), "");
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DoubleSymmMatrix dmat(npt, 0.0);
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pickRandomDistMat(*mmat, dmat, 100);
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double sumElem = 0.0;
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for (unsigned int i = 0; i < dmat.getDataSize(); i++) {
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sumElem += dmat.getData()[i];
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}
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CHECK_INVARIANT(RDKit::feq(sumElem, 14.3079, 0.001), "");
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}
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void testIssue216() {
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RDNumeric::DoubleSymmMatrix dmat(4);
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dmat.setVal(0,0, 0.0); dmat.setVal(0,1, 1.0); dmat.setVal(0,2, 1.0); dmat.setVal(0,3, 1.0);
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dmat.setVal(1,1, 0.0); dmat.setVal(1,2, 1.0); dmat.setVal(1,3, 1.0);
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dmat.setVal(2,2, 0.0); dmat.setVal(2,3, 1.0);
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dmat.setVal(3,3, 0.0);
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std::cout << dmat;
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RDGeom::PointPtrVect pos;
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for (int i = 0; i < 4; i++) {
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RDGeom::Point3D *pt = new RDGeom::Point3D();
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pos.push_back(pt);
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}
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bool gotCoords = DistGeom::computeInitialCoords(dmat, pos);
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CHECK_INVARIANT(gotCoords, "");
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for (int i = 1; i < 4; i++) {
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RDGeom::Point3D pti = *(RDGeom::Point3D *)pos[i];
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for (int j = 0; j < i; j++) {
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RDGeom::Point3D ptj = *(RDGeom::Point3D *)pos[j];
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ptj -= pti;
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CHECK_INVARIANT(RDKit::feq(ptj.length(), 1.0, 0.02), "");
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}
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}
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}
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int main() {
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std::cout << "***********************************************************\n";
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std::cout << " test1 \n";
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test1();
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std::cout << "***********************************************************\n";
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std::cout << " testIssue216 \n";
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testIssue216();
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std::cout << "***********************************************************\n\n";
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return 0;
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}
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