Composites.h File Reference

Generate rotational orientations of two shapes fused over a bond. More...

#include "Molassembler/Shapes/Shapes.h"
#include "Molassembler/Shapes/Data.h"
#include "Molassembler/Stereopermutation/Stereopermutation.h"
#include "Molassembler/Temple/OrderedPair.h"
#include "Molassembler/Temple/constexpr/FloatingPointComparison.h"
#include "boost/optional.hpp"

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Data Structures
class	Scine::Molassembler::Stereopermutations::Composite
	Represents the composite of two shapes joined by a bond at arbitrary shape vertices. More...
struct	Scine::Molassembler::Stereopermutations::Composite::AngleGroup
	A group of shape vertices at an angle from the fused position. More...
struct	Scine::Molassembler::Stereopermutations::Composite::OrientationState
	Encompasses the orientation of a shape along a fused bond. More...
struct	Scine::Molassembler::Stereopermutations::Composite::Permutation
	Class representing a single rotational permutation. More...
struct	Scine::Molassembler::Stereopermutations::Composite::PermutationGenerator

Namespaces
	Scine::Molassembler
	Central library namespace.
	Scine::Molassembler::Stereopermutations
	Data classes for permutational spatial arrangement modeling.

Detailed Description

Generate rotational orientations of two shapes fused over a bond.

Copyright

This code is licensed under the 3-clause BSD license. Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group. See LICENSE.txt for details. Enables the computation of relative orientations of arbitrary shapes fused at arbitrary positions that yield indices of permutations that are meaningful for ranking computations.