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Automatic NOESY assignment Module (noesy_assign)
Author
Oliver Lange

last updated 5/31/11

Overview of the Application

In your code (application/protocol-level) you will probably only include the "NoesyModule" which exports the most important high-level funktions...

The NoesyModule class will read the input data: (assigned resonances and peak lists), assign them based on provided models or model-free and generate constraints.

The most important classes are:

ResonanceList

– resonance accessors: by ID, by resid (list) – sequence accesors: full sequence (string), at single position (AA)

a Resonance

Assignment

the top-level procedure is found in NoesyModule.impl.hh: NoesyModule::assign()

Data Structure

the individual assignments are created by "assign_spin" (which is polymorph and calls assigned_labelled_spin if necessary ) the PeakAssignments are subsequently created by an all2all combination between the assignments for proton1 and proton2.

generate all possible initial assignments by chemical shift matching this uses the information about the experiment type: 3D 15N edited, 4D 15N-HN 15N-HN, etc.