Scine::Molassembler::DistanceGeometry::DihedralConstraint Struct Reference

Data struct representing a dihedral constraint. More...

#include <DistanceGeometry.h>

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

Public Member Functions
	DihedralConstraint (SiteSequence passSites, double passLower, double passUpper)

Data Fields
SiteSequence	sites
	Site definition sequence (odd permutations invert sign)
double	lower
	Lower bound on dihedral angle.
double	upper
	Upper bound on dihedral angle.

Detailed Description

Data struct representing a dihedral constraint.

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

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

• Molassembler/DistanceGeometry/DistanceGeometry.h