GasteigerAtomTyper.hh File Reference

The type assigner for gasteiger type data. More...

#include <core/chemical/gasteiger/GasteigerAtomTypeSet.fwd.hh>
#include <core/chemical/gasteiger/GasteigerAtomTypeData.hh>
#include <core/chemical/Element.fwd.hh>
#include <core/chemical/ResidueSubGraphTypes.hh>
#include <core/chemical/ResidueType.fwd.hh>
#include <core/chemical/MutableResidueType.fwd.hh>
#include <core/types.hh>
#include <utility/vector0.hh>
#include <utility/VirtualBase.hh>
#include <list>
#include <map>

Classes
class	core::chemical::gasteiger::PossibleAtomTypesForAtom
	A helper class by which AtomTypes can return all possible atom types for a given atom in a structure that is easily accessed by orbital type. More...

Namespaces
	core
	A class for reading in the atom type properties.
	core::chemical
	core::chemical::gasteiger

Functions
void	core::chemical::gasteiger::assign_gasteiger_atom_types (core::chemical::MutableResidueType &restype, GasteigerAtomTypeSetCOP gasteiger_atom_type_set, bool keep_existing, bool allow_unknown)
	Assign gasteiger atom types to the atoms in restype. If "keep_existing" is true keep any already-assigned types Otherwise assign all new types. More...
void	core::chemical::gasteiger::assign_gasteiger_atom_types (core::chemical::MutableResidueType &restype, bool keep_existing=true, bool allow_unknown=false)
	Version which gets typeset from ResidueType, or just uses default More...
PossibleAtomTypesForAtom	core::chemical::gasteiger::GetPossibleTypesForAtom (core::chemical::RealResidueGraph const &graph, RealResidueVD const &atomVD, GasteigerAtomTypeSetCOP gasteiger_atom_type_set, core::Size connections)

Detailed Description

The type assigner for gasteiger type data.

Author

Rosetta conversion: Rocco Moretti (rmore.nosp@m.ttia.nosp@m.se@gm.nosp@m.ail..nosp@m.com)