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RDKit
Open-source cheminformatics and machine learning.
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Class to store the distance bound. More...
#include <BoundsMatrix.h>
Public Types | |
typedef boost::shared_array< double > | DATA_SPTR |
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typedef boost::shared_array< double > | DATA_SPTR |
Public Member Functions | |
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. More... | |
void | setUpperBound (unsigned int i, unsigned int j, double val) |
Set the lower bound between points i and j. More... | |
void | setUpperBoundIfBetter (unsigned int i, unsigned int j, double val) |
void | setLowerBound (unsigned int i, unsigned int j, double val) |
Set the lower bound between points i and j. More... | |
void | setLowerBoundIfBetter (unsigned int i, unsigned int j, double val) |
double | getLowerBound (unsigned int i, unsigned int j) const |
Get the lower bound between points i and j. More... | |
bool | checkValid () const |
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SquareMatrix () | |
brief Square matrix of size N More... | |
SquareMatrix (unsigned int N) | |
SquareMatrix (unsigned int N, doubleval) | |
SquareMatrix (unsigned int N, typename Matrix< double >::DATA_SPTR data) | |
virtual SquareMatrix< double > & | operator*= (doublescale) |
Multiplication by a scalar. More... | |
virtual SquareMatrix< double > & | operator*= (const SquareMatrix< double > &B) |
In place matrix multiplication. More... | |
virtual SquareMatrix< double > & | transposeInplace () |
In place matrix transpose. More... | |
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Matrix (unsigned int nRows, unsigned int nCols) | |
Initialize with a size. More... | |
Matrix (unsigned int nRows, unsigned int nCols, doubleval) | |
Initialize with a size and default value. More... | |
Matrix (unsigned int nRows, unsigned int nCols, DATA_SPTR data) | |
Initialize from a pointer. More... | |
Matrix (const Matrix< double > &other) | |
copy constructor More... | |
virtual | ~Matrix () |
unsigned int | numRows () const |
returns the number of rows More... | |
unsigned int | numCols () const |
returns the number of columns More... | |
unsigned int | getDataSize () const |
virtual double | getVal (unsigned int i, unsigned int j) const |
returns a particular element of the matrix More... | |
virtual void | setVal (unsigned int i, unsigned int j, doubleval) |
sets a particular element of the matrix More... | |
virtual void | getRow (unsigned int i, Vector< double > &row) const |
returns a copy of a row of the matrix More... | |
virtual void | getCol (unsigned int i, Vector< double > &col) const |
returns a copy of a column of the matrix More... | |
double * | getData () |
returns a pointer to our data array More... | |
const double * | getData () const |
returns a const pointer to our data array More... | |
Matrix< double > & | assign (const Matrix< double > &other) |
Copy operator. More... | |
virtual Matrix< double > & | operator+= (const Matrix< double > &other) |
Matrix addition. More... | |
virtual Matrix< double > & | operator-= (const Matrix< double > &other) |
Matrix subtraction. More... | |
virtual Matrix< double > & | operator/= (doublescale) |
division by a scalar More... | |
virtual Matrix< double > & | transpose (Matrix< double > &transpose) const |
copies the transpose of this Matrix into another, returns the result More... | |
Additional Inherited Members | |
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Matrix () | |
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unsigned int | d_nRows |
unsigned int | d_nCols |
unsigned int | d_dataSize |
DATA_SPTR | d_data |
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
Definition at line 26 of file BoundsMatrix.h.
typedef boost::shared_array<double> DistGeom::BoundsMatrix::DATA_SPTR |
Definition at line 28 of file BoundsMatrix.h.
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inlineexplicit |
Definition at line 30 of file BoundsMatrix.h.
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inline |
Definition at line 31 of file BoundsMatrix.h.
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inline |
Do a simple check of the current bounds - i.e. all lower bounds are smaller than the existing upper bounds
Definition at line 100 of file BoundsMatrix.h.
References RDNumeric::Matrix< double >::d_nRows, getLowerBound(), and getUpperBound().
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inline |
Get the lower bound between points i and j.
Definition at line 87 of file BoundsMatrix.h.
References RDNumeric::Matrix< double >::d_nCols, RDNumeric::Matrix< double >::d_nRows, RDNumeric::Matrix< double >::getVal(), and RANGE_CHECK.
Referenced by checkValid(), setLowerBoundIfBetter(), and setUpperBoundIfBetter().
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inline |
Get the upper bound between points i and j.
Definition at line 35 of file BoundsMatrix.h.
References RDNumeric::Matrix< double >::d_nCols, RDNumeric::Matrix< double >::d_nRows, RDNumeric::Matrix< double >::getVal(), and RANGE_CHECK.
Referenced by checkValid(), setLowerBoundIfBetter(), and setUpperBoundIfBetter().
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inline |
Set the lower bound between points i and j.
Definition at line 67 of file BoundsMatrix.h.
References CHECK_INVARIANT, RDNumeric::Matrix< double >::d_nCols, RDNumeric::Matrix< double >::d_nRows, RANGE_CHECK, and RDNumeric::Matrix< double >::setVal().
Referenced by setLowerBoundIfBetter().
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inline |
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)
Definition at line 80 of file BoundsMatrix.h.
References getLowerBound(), getUpperBound(), and setLowerBound().
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inline |
Set the lower bound between points i and j.
Definition at line 47 of file BoundsMatrix.h.
References CHECK_INVARIANT, RDNumeric::Matrix< double >::d_nCols, RDNumeric::Matrix< double >::d_nRows, RANGE_CHECK, and RDNumeric::Matrix< double >::setVal().
Referenced by setUpperBoundIfBetter().
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inline |
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)
Definition at line 60 of file BoundsMatrix.h.
References getLowerBound(), getUpperBound(), and setUpperBound().