/usr/include/rdkit/DistGeom/BoundsMatrix.h is in librdkit-dev 201106+dfsg-1build1.
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// 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.
//
#ifndef __RD_BOUNDS_MATRIX_H__
#define __RD_BOUNDS_MATRIX_H__
#include <RDGeneral/Invariant.h>
#include <boost/smart_ptr.hpp>
#include <iostream>
#include <iomanip>
#include <Numerics/SquareMatrix.h>
namespace DistGeom {
//! Class to store the distance bound
/*!
Basically a N by N matrix
with lower distance bounds on the lower traingle and upper bounds in the upper
triangle
*/
class BoundsMatrix : public RDNumeric::SquareMatrix<double> {
public:
typedef boost::shared_array<double> DATA_SPTR;
explicit BoundsMatrix(unsigned int N) : RDNumeric::SquareMatrix<double>(N,0.0) {};
BoundsMatrix(unsigned int N, DATA_SPTR data) :
RDNumeric::SquareMatrix<double>(N,data) {};
//! Get the upper bound between points i and j
inline double getUpperBound(unsigned int i, unsigned int j) const {
RANGE_CHECK(0, i, d_nRows-1);
RANGE_CHECK(0, j, d_nCols-1);
if (i < j) {
return getVal(i,j);
} else {
return getVal(j,i);
}
}
//! Set the lower bound between points i and j
inline void setUpperBound(unsigned int i, unsigned int j, double val) {
RANGE_CHECK(0, i, d_nRows-1);
RANGE_CHECK(0, j, d_nCols-1);
CHECK_INVARIANT(val >= 0.0, "Negative upper bound");
if (i < j) {
setVal(i,j,val);
} else {
setVal(j,i,val);
}
}
//! Set the upper bound between points i and j only if it is better than
//! previously existing value (i.e. the new value is smaller)
inline void setUpperBoundIfBetter(unsigned int i, unsigned int j, double val) {
if ((val < getUpperBound(i, j)) && (val > getLowerBound(i, j)) ) {
setUpperBound(i, j, val);
}
}
//! Set the lower bound between points i and j
inline void setLowerBound(unsigned int i, unsigned int j, double val) {
RANGE_CHECK(0, i, d_nRows-1);
RANGE_CHECK(0, j, d_nCols-1);
CHECK_INVARIANT(val >= 0.0, "Negative lower bound");
if (i < j) {
setVal(j,i,val);
} else {
setVal(i,j,val);
}
}
//! Set the lower bound between points i and j only if it is better than
//! previously existing value (i.e. the new value is larger)
inline void setLowerBoundIfBetter(unsigned int i, unsigned int j, double val) {
if ((val > getLowerBound(i,j)) && (val < getUpperBound(i,j))) {
setLowerBound(i,j, val);
}
}
//! Get the lower bound between points i and j
inline double getLowerBound(unsigned int i, unsigned int j) const {
RANGE_CHECK(0, i, d_nRows-1);
RANGE_CHECK(0, j, d_nCols-1);
if (i < j) {
return getVal(j,i);
} else {
return getVal(i,j);
}
}
//! Do a simple check of the current bounds - i.e. all lower bounds are
//! smaller than the existing upper bounds
inline bool checkValid() const {
unsigned int i, j;
for (i = 1; i < d_nRows; i++) {
for (j = 0; j < i; j++) {
if (getUpperBound(i,j) < getLowerBound(i,j)) {
return false;
}
}
}
return true;
}
};
typedef boost::shared_ptr<BoundsMatrix> BoundsMatPtr;
}
#endif
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