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.

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

• Molassembler/DistanceGeometry/DistanceGeometry.h