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

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...
 

Detailed Description

Distance Geometry conformation generating procedures.