GasteigerAtomTyper.cc File Reference

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

#include <core/chemical/gasteiger/GasteigerAtomTyper.hh>
#include <core/chemical/gasteiger/GasteigerAtomTypeSet.hh>
#include <core/chemical/gasteiger/GasteigerAtomTypeData.hh>
#include <core/chemical/Element.hh>
#include <core/chemical/ElectronConfiguration.hh>
#include <core/chemical/ChemicalManager.hh>
#include <core/chemical/ResidueType.hh>
#include <core/chemical/MutableResidueType.hh>
#include <core/chemical/Atom.hh>
#include <core/chemical/MutableResidueConnection.hh>
#include <core/chemical/sdf/mol_writer.hh>
#include <core/types.hh>
#include <utility/string_util.hh>
#include <utility/exit.hh>
#include <utility/graph/ring_detection.hh>
#include <utility/numbers.hh>
#include <basic/Tracer.hh>
#include <utility/thread/backwards_thread_local.hh>
#include <map>
#include <string>

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

Functions
static basic::Tracer	core::chemical::gasteiger::TR ("core.chemical.gasteiger.GasteigerAtomTyper")
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...
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...
PossibleAtomTypesForAtom	core::chemical::gasteiger::GetPossibleTypesForAtom (const core::chemical::RealResidueGraph &graph, VD const &atomVD, GasteigerAtomTypeSetCOP gasteiger_atom_type_set, core::Size connections)
	get all atom types matching a given atom considering its bonds More...

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)