AtomType.hh File Reference

A class for defining atom parameters, known as atom_types. More...

#include <core/chemical/AtomType.fwd.hh>
#include <core/types.hh>
#include <core/chemical/types.hh>
#include <utility/vector1_bool.hh>
#include <string>

Classes
class	core::chemical::AtomType
	basic atom type More...

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

Detailed Description

A class for defining atom parameters, known as atom_types.

This class contains the "chemical" information for atoms. This does not contain the actual xyz coordinates of the class (xyz found in core/conformation/Atom.hh. The atom_type properties are assigned by the class AtomTypeSet which is initiated from the ChemicalManager. Atom type properties are currently are read in from the file located chemical/atom_type_sets/fa_standard/atom_properties.txt. These properties contain the the properties of LJ_RADIUS, LJ_WDEPTH, LK_DGRFREE, LK_LAMBDA, LK_VOLUME. These properties are used in the scoring function fa_atr, fa_rep, fa_sol, which is located in the Etable (core/scoring/etable/Etable.hh) Additional parameters are acceptor/donor, hybridization, and orbital parameters.

Author

Phil Bradley

Steven Combs - comments