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