RDKit
Open-source cheminformatics and machine learning.
Loading...
Searching...
No Matches
DistGeom::ChiralSet Class Reference

Class used to store a quartet of points and chiral volume bounds on them. More...

#include <ChiralSet.h>

Public Member Functions

 ChiralSet (unsigned int pid0, unsigned int pid1, unsigned int pid2, unsigned int pid3, unsigned int pid4, double lowerVolBound, double upperVolBound, std::uint64_t structureFlags=0)
 
double getUpperVolumeBound () const
 
double getLowerVolumeBound () const
 

Public Attributes

unsigned int d_idx0
 
unsigned int d_idx1
 
unsigned int d_idx2
 
unsigned int d_idx3
 
unsigned int d_idx4
 
double d_volumeLowerBound
 
double d_volumeUpperBound
 
std::uint64_t d_structureFlags
 

Detailed Description

Class used to store a quartet of points and chiral volume bounds on them.

Definition at line 29 of file ChiralSet.h.

Constructor & Destructor Documentation

◆ ChiralSet()

DistGeom::ChiralSet::ChiralSet ( unsigned int  pid0,
unsigned int  pid1,
unsigned int  pid2,
unsigned int  pid3,
unsigned int  pid4,
double  lowerVolBound,
double  upperVolBound,
std::uint64_t  structureFlags = 0 
)
inline

Definition at line 41 of file ChiralSet.h.

References CHECK_INVARIANT.

Member Function Documentation

◆ getLowerVolumeBound()

double DistGeom::ChiralSet::getLowerVolumeBound ( ) const
inline

Definition at line 59 of file ChiralSet.h.

◆ getUpperVolumeBound()

double DistGeom::ChiralSet::getUpperVolumeBound ( ) const
inline

Definition at line 57 of file ChiralSet.h.

Member Data Documentation

◆ d_idx0

unsigned int DistGeom::ChiralSet::d_idx0

Definition at line 31 of file ChiralSet.h.

◆ d_idx1

unsigned int DistGeom::ChiralSet::d_idx1

Definition at line 32 of file ChiralSet.h.

◆ d_idx2

unsigned int DistGeom::ChiralSet::d_idx2

Definition at line 33 of file ChiralSet.h.

◆ d_idx3

unsigned int DistGeom::ChiralSet::d_idx3

Definition at line 34 of file ChiralSet.h.

◆ d_idx4

unsigned int DistGeom::ChiralSet::d_idx4

Definition at line 35 of file ChiralSet.h.

◆ d_structureFlags

std::uint64_t DistGeom::ChiralSet::d_structureFlags
Initial value:
=
0

Definition at line 38 of file ChiralSet.h.

◆ d_volumeLowerBound

double DistGeom::ChiralSet::d_volumeLowerBound

Definition at line 36 of file ChiralSet.h.

◆ d_volumeUpperBound

double DistGeom::ChiralSet::d_volumeUpperBound

Definition at line 37 of file ChiralSet.h.


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