Molassembler  3.0.0
Molecule graph and conformer library
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Conformers.h File Reference

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

#include "Molassembler/Types.h"
#include "Utils/Typenames.h"
#include "Molassembler/Detail/Outcome.h"
#include <vector>
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Data Structures

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

Namespaces

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