Molassembler  3.0.0
Molecule graph and conformer library
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Scine::Molassembler::DistanceGeometry::ChiralConstraint Struct Reference

Data struct representing a chiral constraint. More...

#include <DistanceGeometry.h>

Public Types

using AtomListType = std::vector< AtomIndex >
 
using SiteSequence = std::array< AtomListType, 4 >
 

Public Member Functions

 ChiralConstraint (SiteSequence passSites, double passLower, double passUpper)
 
bool targetVolumeIsZero () const
 

Data Fields

SiteSequence sites
 Site definition sequence (odd permutations invert sign)
 
double lower
 Lower bound on signed volume.
 
double upper
 Upper bound on signed volume.
 
double weight = 1.0
 Weight of the chiral constraint. More...
 

Detailed Description

Data struct representing a chiral constraint.

Contains four atom sets and lower and upper bounds on the signed volume spanned by their average spatial positions.

Field Documentation

double Scine::Molassembler::DistanceGeometry::ChiralConstraint::weight = 1.0

Weight of the chiral constraint.

This allows tuning of the relative importance of chiral constraints.


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