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// $Id: testDistGeom.cpp 1528 2010-09-26 17:04:37Z glandrum $
//
// Copyright (C) 2004-2006 Rational Discovery LLC
//
// @@ 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 "BoundsMatrix.h"
#include "TriangleSmooth.h"
#include <iostream>
#include <boost/smart_ptr.hpp>
#include <math.h>
#include <Numerics/SymmMatrix.h>
#include "DistGeomUtils.h"
#include <RDGeneral/utils.h>
using namespace DistGeom;
using namespace RDNumeric;
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);
pickRandomDistMat(*mmat, dmat, 100);
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), "");
}
void 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++) {
RDGeom::Point3D *pt = new RDGeom::Point3D();
pos.push_back(pt);
}
bool gotCoords = DistGeom::computeInitialCoords(dmat, pos);
CHECK_INVARIANT(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;
CHECK_INVARIANT(RDKit::feq(ptj.length(), 1.0, 0.02), "");
}
}
}
int main() {
std::cout << "***********************************************************\n";
std::cout << " test1 \n";
test1();
std::cout << "***********************************************************\n";
std::cout << " testIssue216 \n";
testIssue216();
std::cout << "***********************************************************\n\n";
return 0;
}
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