RDKit
Open-source cheminformatics and machine learning.
RDKit::MolAlign::O3AConstraintVect Class Reference

#include <O3AAlignMolecules.h>

Public Member Functions

 O3AConstraintVect ()
 
 ~O3AConstraintVect ()
 
void append (unsigned int prbIdx, unsigned int refIdx, double weight)
 
std::vector< boost::shared_ptr< O3AConstraint > >::size_type size ()
 
O3AConstraintoperator[] (unsigned int i)
 

Detailed Description

A class to store a vector of alignment constraints. Each constraint is defined by an O3AConstraint object. Each time the append() method is invoked, the vector is sorted to make lookup faster. Hence, constraints are not necessarily stored in the same order they were appended.

Definition at line 69 of file O3AAlignMolecules.h.

Constructor & Destructor Documentation

RDKit::MolAlign::O3AConstraintVect::O3AConstraintVect ( )
inline

Definition at line 71 of file O3AAlignMolecules.h.

RDKit::MolAlign::O3AConstraintVect::~O3AConstraintVect ( )
inline

Definition at line 72 of file O3AAlignMolecules.h.

Member Function Documentation

void RDKit::MolAlign::O3AConstraintVect::append ( unsigned int  prbIdx,
unsigned int  refIdx,
double  weight 
)
inline

Definition at line 73 of file O3AAlignMolecules.h.

References RDKit::MolAlign::O3AFuncData::weight.

O3AConstraint* RDKit::MolAlign::O3AConstraintVect::operator[] ( unsigned int  i)
inline

Definition at line 88 of file O3AAlignMolecules.h.

std::vector<boost::shared_ptr<O3AConstraint> >::size_type RDKit::MolAlign::O3AConstraintVect::size ( )
inline

Definition at line 85 of file O3AAlignMolecules.h.


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