Molassembler  3.0.0
Molecule graph and conformer library
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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.


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