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 |
Public Types inherited from RDNumeric::Matrix< TYPE > | |
typedef boost::shared_array< TYPE > | 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. | |
void | setUpperBound (unsigned int i, unsigned int j, double val) |
Set the lower bound between points i and j. | |
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. | |
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. | |
bool | checkValid () const |
Public Member Functions inherited from RDNumeric::SquareMatrix< double > | |
SquareMatrix () | |
brief Square matrix of size N | |
SquareMatrix (unsigned int N) | |
SquareMatrix (unsigned int N, double val) | |
SquareMatrix (unsigned int N, typename Matrix< double >::DATA_SPTR data) | |
SquareMatrix< double > & | operator*= (double scale) override |
Multiplication by a scalar. | |
virtual SquareMatrix< double > & | operator*= (const SquareMatrix< double > &B) |
In place matrix multiplication. | |
virtual SquareMatrix< double > & | transposeInplace () |
In place matrix transpose. | |
Public Member Functions inherited from RDNumeric::Matrix< TYPE > | |
Matrix (unsigned int nRows, unsigned int nCols) | |
Initialize with a size. | |
Matrix (unsigned int nRows, unsigned int nCols, TYPE val) | |
Initialize with a size and default value. | |
Matrix (unsigned int nRows, unsigned int nCols, DATA_SPTR data) | |
Initialize from a pointer. | |
Matrix (const Matrix< TYPE > &other) | |
copy constructor | |
virtual | ~Matrix () |
unsigned int | numRows () const |
returns the number of rows | |
unsigned int | numCols () const |
returns the number of columns | |
unsigned int | getDataSize () const |
virtual TYPE | getVal (unsigned int i, unsigned int j) const |
returns a particular element of the matrix | |
virtual void | setVal (unsigned int i, unsigned int j, TYPE val) |
sets a particular element of the matrix | |
virtual void | getRow (unsigned int i, Vector< TYPE > &row) const |
returns a copy of a row of the matrix | |
virtual void | getCol (unsigned int i, Vector< TYPE > &col) const |
returns a copy of a column of the matrix | |
TYPE * | getData () |
returns a pointer to our data array | |
const TYPE * | getData () const |
returns a const pointer to our data array | |
Matrix< TYPE > & | assign (const Matrix< TYPE > &other) |
Copy operator. | |
virtual Matrix< TYPE > & | operator+= (const Matrix< TYPE > &other) |
Matrix addition. | |
virtual Matrix< TYPE > & | operator-= (const Matrix< TYPE > &other) |
Matrix subtraction. | |
virtual Matrix< TYPE > & | operator*= (TYPE scale) |
Multiplication by a scalar. | |
virtual Matrix< TYPE > & | operator/= (TYPE scale) |
division by a scalar | |
virtual Matrix< TYPE > & | transpose (Matrix< TYPE > &transpose) const |
copies the transpose of this Matrix into another, returns the result | |
Additional Inherited Members | |
Protected Member Functions inherited from RDNumeric::Matrix< TYPE > | |
Matrix () | |
Protected Attributes inherited from RDNumeric::Matrix< TYPE > | |
unsigned int | d_nRows {0} |
unsigned int | d_nCols {0} |
unsigned int | d_dataSize {0} |
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 27 of file BoundsMatrix.h.
typedef boost::shared_array<double> DistGeom::BoundsMatrix::DATA_SPTR |
Definition at line 30 of file BoundsMatrix.h.
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inlineexplicit |
Definition at line 32 of file BoundsMatrix.h.
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inline |
Definition at line 34 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 105 of file BoundsMatrix.h.
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Get the lower bound between points i and j.
Definition at line 92 of file BoundsMatrix.h.
References URANGE_CHECK.
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Get the upper bound between points i and j.
Definition at line 38 of file BoundsMatrix.h.
References URANGE_CHECK.
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Set the lower bound between points i and j.
Definition at line 71 of file BoundsMatrix.h.
References CHECK_INVARIANT, and URANGE_CHECK.
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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 84 of file BoundsMatrix.h.
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inline |
Set the lower bound between points i and j.
Definition at line 50 of file BoundsMatrix.h.
References CHECK_INVARIANT, and URANGE_CHECK.
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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 63 of file BoundsMatrix.h.