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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 "BoundsMatrix.h"
#include "TriangleSmooth.h"
namespace DistGeom {
bool triangleSmoothBounds(BoundsMatPtr boundsMat, double tol) {
return triangleSmoothBounds(boundsMat.get(), tol);
}
bool triangleSmoothBounds(BoundsMatrix *boundsMat, double tol) {
auto npt = boundsMat->numRows();
for (auto k = 0u; k < npt; k++) {
for (auto i = 0u; i < npt - 1; i++) {
if (i == k) {
continue;
}
auto ii = i;
auto ik = k;
if (ii > ik) {
std::swap(ii, ik);
}
const auto Uik = boundsMat->getValUnchecked(ii, ik); // upper bound
const auto Lik = boundsMat->getValUnchecked(ik, ii); // lower bound
for (auto j = i + 1; j < npt; j++) {
if (j == k) {
continue;
}
auto jj = j;
auto jk = k;
if (jj > jk) {
std::swap(jj, jk);
}
const auto Ukj = boundsMat->getValUnchecked(jj, jk); // upper bound
const auto sumUikUkj = Uik + Ukj;
if (boundsMat->getValUnchecked(i, j) > sumUikUkj) {
// adjust the upper bound
boundsMat->setValUnchecked(i, j, sumUikUkj);
}
const auto diffLikUjk = Lik - Ukj;
const auto diffLjkUik = boundsMat->getValUnchecked(jk, jj) - Uik;
if (boundsMat->getValUnchecked(j, i) < diffLikUjk) {
// adjust the lower bound
boundsMat->setValUnchecked(j, i, diffLikUjk);
} else if (boundsMat->getValUnchecked(j, i) < diffLjkUik) {
// adjust the lower bound
boundsMat->setValUnchecked(j, i, diffLjkUik);
}
const auto lBound = boundsMat->getValUnchecked(j, i);
const auto uBound = boundsMat->getValUnchecked(i, j);
if (tol > 0. && (lBound - uBound) / lBound > 0. &&
(lBound - uBound) / lBound < tol) {
// adjust the upper bound
boundsMat->setValUnchecked(i, j, lBound);
} else if (lBound - uBound > 0.) {
return false;
}
}
}
}
return true;
}
} // namespace DistGeom
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