utility Namespace Reference

Chemical manager class. More...

Detailed Description

Chemical manager class.

The Chemical Manager is a singleton class, which means that it can only been initialized once (exist once in memory). Once initialized, you can call it by simply access it via:

core::chemical::AtomTypeSetCAP atom_types = core::chemical::ChemicalManager::get_instance()->atom_type_set("fa_standard");

You can substitute AtomTypeSet, with whatever is seen below (residue_type_set, mm_atom_type_set, orbital_type_set). In the below functions, the "tag_in" refers to fullatom, centroid, which basically tells what type of set to load in. The chemical manager will call functions within the AtomTypeSet, MMAtomTypeSet, ResidueTypeSet, etc etc. The classes type set reads in files from the database to create atom types, residue types, and mmatom types. The information from those files are stored in the type class.

Author

Andrew Leaver-Fay (leave.nosp@m.rfa@.nosp@m.email.nosp@m..unc.nosp@m..edu) Steven Combs - comments

Bjorn Wallner

Christopher Miles (cmile.nosp@m.s@uw.nosp@m..edu)

Oliver Lange