ShapeInference.h File Reference

Algorithms to determine local shape from graph information. More...

#include "boost/optional/optional_fwd.hpp"
#include "Utils/Geometry/ElementTypes.h"
#include "Molassembler/Shapes/Shapes.h"
#include "Molassembler/RankingInformation.h"
#include <map>

Include dependency graph for ShapeInference.h:

Go to the source code of this file.

Data Structures
struct	Scine::Molassembler::ShapeInference::BindingSite
	Type used to represent minimal binding site information. More...

Namespaces
	Scine::Molassembler
	Central library namespace.
	Scine::Molassembler::ShapeInference
	Methods to determine local shapes of atoms based on graph information.

Functions
double	Scine::Molassembler::ShapeInference::bondWeight (BondType bond)
	Map bond type to a floating-point weight. More...
int	Scine::Molassembler::ShapeInference::formalCharge (const Graph &graph, AtomIndex index)
	Calculates the formal charge on a main group-element atom. More...
boost::optional< Shapes::Shape >	Scine::Molassembler::ShapeInference::vsepr (Utils::ElementType centerAtomType, const std::vector< BindingSite > &sites, int formalCharge)
	Applies very basic VSEPR theory to derive a shape based on graph information. More...
Shapes::Shape	Scine::Molassembler::ShapeInference::firstOfSize (unsigned size)
	Yields the first shape of required size. More...
std::vector< BindingSite >	Scine::Molassembler::ShapeInference::reduceToSiteInformation (const Graph &molGraph, AtomIndex index, const RankingInformation &ranking)
	Reduces a ranking to binding site information.
boost::optional< Shapes::Shape >	Scine::Molassembler::ShapeInference::inferShape (const Graph &graph, AtomIndex index, const RankingInformation &ranking)
	Forwards inference to appropriate model depending on environment. More...

Detailed Description

Algorithms to determine local shape from graph information.

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. Declarations for the general interface with which a number of classes can determine the local geometry that a specific arrangement of atoms should have.