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RDKit
Open-source cheminformatics and machine learning.
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11 #ifndef __RD_BOUNDS_MATRIX_H__
12 #define __RD_BOUNDS_MATRIX_H__
15 #include <boost/smart_ptr.hpp>
33 :
RDNumeric::SquareMatrix<double>(N, 0.0){};
35 :
RDNumeric::SquareMatrix<double>(N, data){};
65 if ((val < getUpperBound(i, j)) && (val > getLowerBound(i, j))) {
66 setUpperBound(i, j, val);
86 if ((val > getLowerBound(i, j)) && (val < getUpperBound(i, j))) {
87 setLowerBound(i, j, val);
107 for (i = 1; i < d_nRows; i++) {
108 for (j = 0; j < i; j++) {
109 if (getUpperBound(i, j) < getLowerBound(i, j)) {
double getLowerBound(unsigned int i, unsigned int j) const
Get the lower bound between points i and j.
#define RDKIT_DISTGEOMETRY_EXPORT
#define CHECK_INVARIANT(expr, mess)
boost::shared_array< double > DATA_SPTR
void setLowerBound(unsigned int i, unsigned int j, double val)
Set the lower bound between points i and j.
void setUpperBound(unsigned int i, unsigned int j, double val)
Set the lower bound between points i and j.
BoundsMatrix(unsigned int N)
BoundsMatrix(unsigned int N, DATA_SPTR data)
double getUpperBound(unsigned int i, unsigned int j) const
Get the upper bound between points i and j.
void setUpperBoundIfBetter(unsigned int i, unsigned int j, double val)
boost::shared_ptr< BoundsMatrix > BoundsMatPtr
void setLowerBoundIfBetter(unsigned int i, unsigned int j, double val)
#define URANGE_CHECK(x, hi)
Class to store the distance bound.