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82 lines
2.8 KiB
C++
82 lines
2.8 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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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#include "BoundsMatrix.h"
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#include "TriangleSmooth.h"
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namespace DistGeom {
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bool triangleSmoothBounds(BoundsMatPtr boundsMat, double tol) {
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return triangleSmoothBounds(boundsMat.get(), tol);
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}
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bool triangleSmoothBounds(BoundsMatrix *boundsMat, double tol) {
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int npt = boundsMat->numRows();
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int i, j, k;
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double Uik, Lik, Ukj, sumUikUkj, diffLikUjk, diffLjkUik;
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for (k = 0; k < npt; k++) {
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for (i = 0; i < npt - 1; i++) {
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if (i == k) {
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continue;
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}
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Uik = boundsMat->getUpperBound(i, k);
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Lik = boundsMat->getLowerBound(i, k);
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for (j = i + 1; j < npt; j++) {
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if (j == k) {
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continue;
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}
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Ukj = boundsMat->getUpperBound(k, j);
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sumUikUkj = Uik + Ukj;
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if (boundsMat->getUpperBound(i, j) > sumUikUkj) {
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boundsMat->setUpperBound(i, j, sumUikUkj);
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}
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diffLikUjk = Lik - Ukj;
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diffLjkUik = boundsMat->getLowerBound(j, k) - Uik;
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if (boundsMat->getLowerBound(i, j) < diffLikUjk) {
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boundsMat->setLowerBound(i, j, diffLikUjk);
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} else if (boundsMat->getLowerBound(i, j) < diffLjkUik) {
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boundsMat->setLowerBound(i, j, diffLjkUik);
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}
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double lBound = boundsMat->getLowerBound(i, j);
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double uBound = boundsMat->getUpperBound(i, j);
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// std::cerr << " smooth: " << i << "-" << j << "(" << k
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// << "): " << boundsMat->getLowerBound(i, j) << " "
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// << boundsMat->getUpperBound(i, j) << " lik: " << Lik
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// << " uik: " << Uik
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// << " lkj: " << boundsMat->getLowerBound(j, k)
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// << " ukj: " << Ukj << "\n";
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if (tol > 0. && (lBound - uBound) / lBound > 0. &&
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(lBound - uBound) / lBound < tol) {
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boundsMat->setUpperBound(i, j, lBound);
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uBound = lBound;
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}
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if (lBound - uBound > 0.) {
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// std::cerr << std::endl;
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// for (unsigned int ii = 0; ii < npt; ++ii) {
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// for (unsigned int jj = 0; jj < npt; ++jj) {
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// std::cerr << " " << std::setprecision(3)
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// << boundsMat->getVal(ii, jj);
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// }
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// std::cerr << std::endl;
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// }
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// std::cerr << std::endl;
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// std::cerr << " Fail: " << i << "-" << j << ": "
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// << boundsMat->getLowerBound(i, j) << " "
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// << boundsMat->getUpperBound(i, j) << "\n";
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return false;
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}
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}
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}
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}
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return true;
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}
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} // namespace DistGeom
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