Interface for the generation of new conformations of Molecules. More...

#include "Molassembler/Types.h"
#include "Utils/Typenames.h"
#include "outcome/outcome.hpp"
#include <vector>

Include dependency graph for Conformers.h:

This graph shows which files directly or indirectly include this file:

Data Structures
struct	Scine::Molassembler::DistanceGeometry::Configuration
	A configuration object for distance geometry runs with sane defaults. More...

Namespaces
	Scine

	Scine::Molassembler
	Central library namespace.

	Scine::Molassembler::DistanceGeometry
	Distance geometry-related classes and functions.

Enumerations
enum	Scine::Molassembler::DistanceGeometry::Partiality { Scine::Molassembler::DistanceGeometry::Partiality::FourAtom, Scine::Molassembler::DistanceGeometry::Partiality::TenPercent, Scine::Molassembler::DistanceGeometry::Partiality::All }
	Limit triangle inequality bounds smoothing to a subset of all atoms. More...

Functions
std::vector< outcome::result < Utils::PositionCollection >>	Scine::Molassembler::generateRandomEnsemble (const Molecule &molecule, unsigned numStructures, const DistanceGeometry::Configuration &configuration=DistanceGeometry::Configuration{})
	Generate multiple sets of positional data for a Molecule. More...

std::vector< outcome::result < Utils::PositionCollection >>	Scine::Molassembler::generateEnsemble (const Molecule &molecule, unsigned numStructures, unsigned seed, const DistanceGeometry::Configuration &configuration=DistanceGeometry::Configuration{})
	Generate multiple sets of positional data for a Molecule. More...

outcome::result < Utils::PositionCollection >	Scine::Molassembler::generateRandomConformation (const Molecule &molecule, const DistanceGeometry::Configuration &configuration=DistanceGeometry::Configuration{})
	Generate a 3D structure of a Molecule. More...

outcome::result < Utils::PositionCollection >	Scine::Molassembler::generateConformation (const Molecule &molecule, unsigned seed, const DistanceGeometry::Configuration &configuration=DistanceGeometry::Configuration{})
	Generate a 3D structure of a Molecule. More...

Detailed Description

Interface for the generation of new conformations of Molecules.

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.

Data Structures