RDKit: RDNumeric::Vector< TYPE > Class Template Reference

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RDNumeric::Vector< TYPE > Class Template Reference

A class to represent vectors of numbers. More...

`#include <Vector.h>`

## Public Types
typedef boost::shared_array< TYPE > | DATA_SPTR

## Public Member Functions
| Vector (unsigned int N)
| Initialize with only a size. More...
| Vector (unsigned int N, TYPE val)
| Initialize with a size and default value. More...
| Vector (unsigned int N, DATA_SPTR data)
| Initialize from a smart pointer. More...
| Vector (const Vector &other)
| copy constructor More...
| ~Vector ()
unsigned int | size () const
| return the size (dimension) of the vector More...
TYPE | getVal (unsigned int i) const
| returns the value at a particular index More...
void | setVal (unsigned int i, TYPE val)
| sets the index at a particular value More...
TYPE | operator[] (unsigned int i) const
TYPE & | operator[] (unsigned int i)
TYPE * | getData ()
| returns a pointer to our data array More...
const TYPE * | getData () const
| returns a const pointer to our data array More...
Vector< TYPE > & | assign (const Vector< TYPE > &other)
| Copy operator. More...
Vector< TYPE > & | operator+= (const Vector< TYPE > &other)
| elementwise addition, vectors must be the same size. More...
Vector< TYPE > & | operator-= (const Vector< TYPE > &other)
| elementwise subtraction, vectors must be the same size. More...
Vector< TYPE > & | operator*= (TYPE scale)
| multiplication by a scalar More...
Vector< TYPE > & | operator/= (TYPE scale)
| division by a scalar More...
TYPE | normL2Sq () const
| L2 norm squared. More...
TYPE | normL2 () const
| L2 norm. More...
TYPE | normL1 () const
| L1 norm. More...
TYPE | normLinfinity () const
| L-infinity norm. More...
unsigned int | largestAbsValId () const
| Gets the ID of the entry that has the largest absolute value i.e. the entry being used for the L-infinity norm. More...
unsigned int | largestValId () const
| Gets the ID of the entry that has the largest value. More...
unsigned int | smallestValId () const
| Gets the ID of the entry that has the smallest value. More...
TYPE | dotProduct (const Vector< TYPE > other) const
| returns the dot product between two Vectors More...
void | normalize ()
| Normalize the vector using the L2 norm. More...
void | setToRandom (unsigned int seed=0)
| Set to a random unit vector. More...

## Detailed Description

### template<class TYPE>
class RDNumeric::Vector< TYPE >

A class to represent vectors of numbers.

Definition at line 28 of file Vector.h.

## Member Typedef Documentation

template<class TYPE>

typedef boost::shared_array<TYPE> RDNumeric::Vector< TYPE >::DATA_SPTR

Definition at line 30 of file Vector.h.

## Constructor & Destructor Documentation

template<class TYPE>

RDNumeric::Vector< TYPE >::Vector | ( | unsigned int | N | ) |
| inlineexplicit

Initialize with only a size.

Definition at line 33 of file Vector.h.

References RDKit::Drawing::N.

template<class TYPE>

RDNumeric::Vector< TYPE >::Vector | ( | unsigned int | N,
|  | TYPE | val
| ) |  |
| inline

Initialize with a size and default value.

Definition at line 41 of file Vector.h.

References RDKit::Drawing::N.

template<class TYPE>

RDNumeric::Vector< TYPE >::Vector | ( | unsigned int | N,
|  | DATA_SPTR | data
| ) |  |
| inline

Initialize from a smart pointer.

NOTE: the data is not copied in this case

Definition at line 56 of file Vector.h.

References RDKit::Drawing::N.

template<class TYPE>

RDNumeric::Vector< TYPE >::Vector | ( | const Vector< TYPE > & | other | ) |
| inline

copy constructor

We make a copy of the other vector's data.

Definition at line 64 of file Vector.h.

References RDNumeric::Vector< TYPE >::getData(), and RDNumeric::Vector< TYPE >::size().

template<class TYPE>

RDNumeric::Vector< TYPE >::~Vector | ( |  | ) |
| inline

Definition at line 74 of file Vector.h.

## Member Function Documentation

template<class TYPE>

Vector<TYPE>& RDNumeric::Vector< TYPE >::assign | ( | const Vector< TYPE > & | other | ) |
| inline

Copy operator.

We make a copy of the other Vector's data.

Definition at line 114 of file Vector.h.

References RDNumeric::Vector< TYPE >::getData(), PRECONDITION, and RDNumeric::Vector< TYPE >::size().

template<class TYPE>

TYPE RDNumeric::Vector< TYPE >::dotProduct | ( | const Vector< TYPE > | other | ) | const
| inline

returns the dot product between two Vectors

Definition at line 246 of file Vector.h.

References RDNumeric::Vector< TYPE >::getData(), PRECONDITION, and RDNumeric::Vector< TYPE >::size().

Referenced by RDNumeric::TanimotoSimilarity().

template<class TYPE>

TYPE* RDNumeric::Vector< TYPE >::getData | ( |  | ) |
| inline

returns a pointer to our data array

Definition at line 102 of file Vector.h.

Referenced by RDNumeric::Vector< TYPE >::assign(), RDNumeric::Vector< TYPE >::dotProduct(), RDNumeric::Matrix< double >::getCol(), RDNumeric::SymmMatrix< TYPE >::getCol(), RDNumeric::Matrix< double >::getRow(), RDNumeric::SymmMatrix< TYPE >::getRow(), RDNumeric::multiply(), RDNumeric::Vector< TYPE >::operator+=(), RDNumeric::Vector< TYPE >::operator-=(), and RDNumeric::Vector< TYPE >::Vector().

template<class TYPE>

const TYPE* RDNumeric::Vector< TYPE >::getData | ( |  | ) | const
| inline

returns a const pointer to our data array

Definition at line 105 of file Vector.h.

template<class TYPE>

TYPE RDNumeric::Vector< TYPE >::getVal | ( | unsigned int | i | ) | const
| inline

returns the value at a particular index

Definition at line 80 of file Vector.h.

References PRECONDITION.

Referenced by operator<<().

template<class TYPE>

unsigned int RDNumeric::Vector< TYPE >::largestAbsValId | ( |  | ) | const
| inline

Gets the ID of the entry that has the largest absolute value i.e. the entry being used for the L-infinity norm.

Definition at line 204 of file Vector.h.

template<class TYPE>

unsigned int RDNumeric::Vector< TYPE >::largestValId | ( |  | ) | const
| inline

Gets the ID of the entry that has the largest value.

Definition at line 218 of file Vector.h.

template<class TYPE>

void RDNumeric::Vector< TYPE >::normalize | ( |  | ) |
| inline

Normalize the vector using the L2 norm.

Definition at line 260 of file Vector.h.

References RDNumeric::Vector< TYPE >::normL2().

Referenced by RDNumeric::Vector< TYPE >::setToRandom().

template<class TYPE>

TYPE RDNumeric::Vector< TYPE >::normL1 | ( |  | ) | const
| inline

L1 norm.

Definition at line 179 of file Vector.h.

template<class TYPE>

TYPE RDNumeric::Vector< TYPE >::normL2 | ( |  | ) | const
| inline

L2 norm.

Definition at line 176 of file Vector.h.

References RDNumeric::Vector< TYPE >::normL2Sq().

Referenced by RDNumeric::Vector< TYPE >::normalize().

template<class TYPE>

TYPE RDNumeric::Vector< TYPE >::normL2Sq | ( |  | ) | const
| inline

L2 norm squared.

Definition at line 165 of file Vector.h.

Referenced by RDNumeric::Vector< TYPE >::normL2(), and RDNumeric::TanimotoSimilarity().

template<class TYPE>

TYPE RDNumeric::Vector< TYPE >::normLinfinity | ( |  | ) | const
| inline

L-infinity norm.

Definition at line 190 of file Vector.h.

template<class TYPE>

Vector<TYPE>& RDNumeric::Vector< TYPE >::operator*= | ( | TYPE | scale | ) |
| inline

multiplication by a scalar

Definition at line 147 of file Vector.h.

template<class TYPE>

Vector<TYPE>& RDNumeric::Vector< TYPE >::operator+= | ( | const Vector< TYPE > & | other | ) |
| inline

elementwise addition, vectors must be the same size.

Definition at line 123 of file Vector.h.

References RDNumeric::Vector< TYPE >::getData(), PRECONDITION, and RDNumeric::Vector< TYPE >::size().

template<class TYPE>

Vector<TYPE>& RDNumeric::Vector< TYPE >::operator-= | ( | const Vector< TYPE > & | other | ) |
| inline

elementwise subtraction, vectors must be the same size.

Definition at line 135 of file Vector.h.

References RDNumeric::Vector< TYPE >::getData(), PRECONDITION, and RDNumeric::Vector< TYPE >::size().

template<class TYPE>

Vector<TYPE>& RDNumeric::Vector< TYPE >::operator/= | ( | TYPE | scale | ) |
| inline

division by a scalar

Definition at line 156 of file Vector.h.

template<class TYPE>

TYPE RDNumeric::Vector< TYPE >::operator[] | ( | unsigned int | i | ) | const
| inline

Definition at line 91 of file Vector.h.

References PRECONDITION.

template<class TYPE>

TYPE& RDNumeric::Vector< TYPE >::operator[] | ( | unsigned int | i | ) |
| inline

Definition at line 96 of file Vector.h.

References PRECONDITION.

template<class TYPE>

void RDNumeric::Vector< TYPE >::setToRandom | ( | unsigned int | seed = `0` | ) |
| inline

Set to a random unit vector.

Definition at line 266 of file Vector.h.

References RDNumeric::Vector< TYPE >::normalize().

template<class TYPE>

void RDNumeric::Vector< TYPE >::setVal | ( | unsigned int | i,
|  | TYPE | val
| ) |  |
| inline

sets the index at a particular value

Definition at line 86 of file Vector.h.

References PRECONDITION.

Referenced by RDGeom::PointND::copy().

template<class TYPE>

unsigned int RDNumeric::Vector< TYPE >::size | ( |  | ) | const
| inline

return the size (dimension) of the vector

Definition at line 77 of file Vector.h.

Referenced by RDNumeric::Vector< TYPE >::assign(), RDNumeric::Vector< TYPE >::dotProduct(), RDNumeric::Matrix< double >::getCol(), RDNumeric::SymmMatrix< TYPE >::getCol(), RDNumeric::Matrix< double >::getRow(), RDNumeric::SymmMatrix< TYPE >::getRow(), RDNumeric::multiply(), RDNumeric::Vector< TYPE >::operator+=(), RDNumeric::Vector< TYPE >::operator-=(), operator<<(), and RDNumeric::Vector< TYPE >::Vector().

template<class TYPE>

unsigned int RDNumeric::Vector< TYPE >::smallestValId | ( |  | ) | const
| inline

Gets the ID of the entry that has the smallest value.

Definition at line 232 of file Vector.h.

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

- Vector.h