RDKit
Open-source cheminformatics and machine learning.
DistGeom::BoundsMatrix Class Reference

Class to store the distance bound. More...

#include <BoundsMatrix.h>

Inheritance diagram for DistGeom::BoundsMatrix:
RDNumeric::SquareMatrix< double > RDNumeric::Matrix< double >

Public Types

typedef boost::shared_array< double > DATA_SPTR
 
- Public Types inherited from RDNumeric::Matrix< double >
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
 
- Public Member Functions inherited from RDNumeric::SquareMatrix< double >
 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...
 
- Public Member Functions inherited from RDNumeric::Matrix< double >
 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

- Protected Member Functions inherited from RDNumeric::Matrix< double >
 Matrix ()
 
- Protected Attributes inherited from RDNumeric::Matrix< double >
unsigned int d_nRows
 
unsigned int d_nCols
 
unsigned int d_dataSize
 
DATA_SPTR d_data
 

Detailed Description

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.

Member Typedef Documentation

typedef boost::shared_array<double> DistGeom::BoundsMatrix::DATA_SPTR

Definition at line 28 of file BoundsMatrix.h.

Constructor & Destructor Documentation

DistGeom::BoundsMatrix::BoundsMatrix ( unsigned int  N)
inlineexplicit

Definition at line 30 of file BoundsMatrix.h.

DistGeom::BoundsMatrix::BoundsMatrix ( unsigned int  N,
DATA_SPTR  data 
)
inline

Definition at line 32 of file BoundsMatrix.h.

Member Function Documentation

bool DistGeom::BoundsMatrix::checkValid ( ) const
inline

Do a simple check of the current bounds - i.e. all lower bounds are smaller than the existing upper bounds

Definition at line 103 of file BoundsMatrix.h.

References RDNumeric::Matrix< double >::d_nRows, getLowerBound(), and getUpperBound().

double DistGeom::BoundsMatrix::getLowerBound ( unsigned int  i,
unsigned int  j 
) const
inline
double DistGeom::BoundsMatrix::getUpperBound ( unsigned int  i,
unsigned int  j 
) const
inline
void DistGeom::BoundsMatrix::setLowerBound ( unsigned int  i,
unsigned int  j,
double  val 
)
inline
void DistGeom::BoundsMatrix::setLowerBoundIfBetter ( unsigned int  i,
unsigned int  j,
double  val 
)
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 82 of file BoundsMatrix.h.

References getLowerBound(), getUpperBound(), and setLowerBound().

void DistGeom::BoundsMatrix::setUpperBound ( unsigned int  i,
unsigned int  j,
double  val 
)
inline
void DistGeom::BoundsMatrix::setUpperBoundIfBetter ( unsigned int  i,
unsigned int  j,
double  val 
)
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 61 of file BoundsMatrix.h.

References getLowerBound(), getUpperBound(), and setUpperBound().


The documentation for this class was generated from the following file: