1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
|
// $Id$
//
// 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);
// std::cerr << " smooth: " << i << "-" << j << "(" << k
// << "): " << boundsMat->getLowerBound(i, j) << " "
// << boundsMat->getUpperBound(i, j) << " lik: " << Lik
// << " uik: " << Uik
// << " lkj: " << boundsMat->getLowerBound(j, k)
// << " ukj: " << Ukj << "\n";
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;
}
}
|
