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>
Go to the source code of this file.
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... | |
Interface for the generation of new conformations of Molecules.