ConformerGeneration.h File Reference

Distance Geometry conformation generating procedures. More...

#include "Molassembler/DistanceGeometry/SpatialModel.h"
#include "Molassembler/Log.h"

Include dependency graph for ConformerGeneration.h:

Go to the source code of this file.

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
	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...
outcome::result < AngstromPositions >	Scine::Molassembler::DistanceGeometry::refine (Eigen::MatrixXd embeddedPositions, const DistanceBoundsMatrix &distanceBounds, const Configuration &configuration, const std::shared_ptr< MoleculeDGInformation > &DgDataPtr)
	Distance Geometry refinement.
outcome::result < AngstromPositions >	Scine::Molassembler::DistanceGeometry::generateConformer (const Molecule &molecule, const Configuration &configuration, std::shared_ptr< MoleculeDGInformation > &DgDataPtr, bool regenerateDGDataEachStep, Random::Engine &engine)
std::vector< outcome::result < AngstromPositions >>	Scine::Molassembler::DistanceGeometry::run (const Molecule &molecule, unsigned numConformers, const Configuration &configuration, const 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.

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. Declares the central conformation (and -ensemble) generating functions that start the DG procedure.