Distance Geometry conformation generating procedures. More...
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Data Structures | |
struct | Scine::Molassembler::DistanceGeometry::MoleculeDGInformation |
Intermediate conformational data about a Molecule given by a spatial model. More... | |
struct | Scine::Molassembler::DistanceGeometry::MoleculeDGInformation::RotatableGroup |
Namespaces | |
Scine::Molassembler | |
Central library namespace. | |
Scine::Molassembler::DistanceGeometry | |
Distance geometry-related classes and functions. | |
Functions | |
MoleculeDGInformation | Scine::Molassembler::DistanceGeometry::gatherDGInformation (const Molecule &molecule, const Configuration &configuration) |
Collects intermediate conformational data about a Molecule using a spatial model. More... | |
Result< AngstromPositions > | Scine::Molassembler::DistanceGeometry::refine (Eigen::MatrixXd embeddedPositions, const DistanceBoundsMatrix &distanceBounds, const Configuration &configuration, const std::shared_ptr< MoleculeDGInformation > &DgDataPtr) |
Distance Geometry refinement. | |
Result< AngstromPositions > | Scine::Molassembler::DistanceGeometry::generateConformer (const Molecule &molecule, const Configuration &configuration, std::shared_ptr< MoleculeDGInformation > &DgDataPtr, bool regenerateDGDataEachStep, Random::Engine &engine) |
std::vector< Result < AngstromPositions >> | Scine::Molassembler::DistanceGeometry::run (const Molecule &molecule, unsigned numConformers, const Configuration &configuration, boost::optional< unsigned > seedOption) |
Main and parallel implementation of Distance Geometry. Generates an ensemble of 3D structures of a given Molecule. More... | |
Distance Geometry conformation generating procedures.