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// $Id$
//
// 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"
namespace DistGeom {
bool triangleSmoothBounds(BoundsMatPtr boundsMat,double tol) {
return triangleSmoothBounds(boundsMat.get(),tol);
}
bool triangleSmoothBounds(BoundsMatrix *boundsMat,double tol) {
int npt = boundsMat->numRows();
int i, j, k;
double Uik, Lik, Ukj, sumUikUkj, diffLikUjk, diffLjkUik;
for (k = 0; k < npt; k++) {
for (i = 0; i < npt-1; i++) {
if (i == k) {
continue;
}
Uik = boundsMat->getUpperBound(i,k);
Lik = boundsMat->getLowerBound(i,k);
for (j = i+1; j < npt; j++) {
if (j == k) {
continue;
}
Ukj = boundsMat->getUpperBound(k,j);
sumUikUkj = Uik + Ukj;
if (boundsMat->getUpperBound(i,j) > sumUikUkj) {
boundsMat->setUpperBound(i,j, sumUikUkj);
}
diffLikUjk = Lik - Ukj;
diffLjkUik = boundsMat->getLowerBound(j,k) - Uik;
if (boundsMat->getLowerBound(i,j) < diffLikUjk) {
boundsMat->setLowerBound(i,j, diffLikUjk);
} else if (boundsMat->getLowerBound(i,j) < diffLjkUik) {
boundsMat->setLowerBound(i,j, diffLjkUik);
}
double lBound=boundsMat->getLowerBound(i,j);
double uBound=boundsMat->getUpperBound(i,j);
if( tol>0. &&
(lBound-uBound)/lBound>0. &&
(lBound-uBound)/lBound<tol ){
boundsMat->setUpperBound(i,j,lBound);
uBound=lBound;
}
if (lBound - uBound>0.) {
// std::cerr<<std::endl;
// for(unsigned int ii=0;ii<npt;++ii){
// for(unsigned int jj=0;jj<npt;++jj){
// std::cerr<<" "<<std::setprecision(3)<<boundsMat->getVal(ii,jj);
// }
// std::cerr<<std::endl;
// }
// std::cerr<<std::endl;
// std::cerr<<" Fail: "<<i<<"-"<<j<<": " << boundsMat->getLowerBound(i,j) << " " << boundsMat->getUpperBound(i,j) << "\n";
return false;
}
}
}
}
return true;
}
}
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