Options.h File Reference

Centralizes the main customization points of the library's behavior. More...

#include "Molassembler/Shapes/Shapes.h"
#include "Molassembler/Prng.h"
#include "Utils/Geometry/ElementTypes.h"
#include "Molassembler/AngstromPositions.h"

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Data Structures
struct	Scine::Molassembler::Options
	Contains all global settings for the library. More...
struct	Scine::Molassembler::Options::Thermalization
	Model thermal effects on stereopermutation interconversions. More...

Namespaces
	Scine::Molassembler
	Central library namespace.

Enumerations
enum	Scine::Molassembler::ChiralStatePreservation { Scine::Molassembler::ChiralStatePreservation::None, Scine::Molassembler::ChiralStatePreservation::EffortlessAndUnique, Scine::Molassembler::ChiralStatePreservation::Unique, Scine::Molassembler::ChiralStatePreservation::RandomFromMultipleBest }
	Specifies the effects of graph modifications on chiral centers. More...
enum	Scine::Molassembler::ShapeTransition { Scine::Molassembler::ShapeTransition::PrioritizeInferenceFromGraph, Scine::Molassembler::ShapeTransition::MaximizeChiralStatePreservation }
	Influences the choice of shape in substituent additions and removals that lead to increases or decreases of ligand size. More...

Functions
Random::Engine &	Scine::Molassembler::randomnessEngine ()
	Randomness source for the entire library. More...

Detailed Description

Centralizes the main customization points of the library's behavior.

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.