Dear all,
Here's a rough overview of the changes that have been made in Analysis
since the last available revision:
Added an NOE matrix viewing display. - Preliminary version only, more work
to be done here.
Added popup to set the NOE->constraint distance mapping classes. Stored
on a per spectrum basis.
Added ability to calculate distance conatrants from the assigned peaks of
an NOE peak list.
Added popup to generate potentially ambiguous distance constraints for
incompletely assigned NOE peaks by chemical shift matching. - With
provision for peak aliasing, selection of particular molecules and
chemical shift ranges. - Similar to AZARA connect.
Spectrum windows: Added, to the right-mouse menu, a function to center the
orthogonal, z planes of a window on a given peak, so that it is in the
middle of the depth selection.
Added global option to display molecular system information on peak
annotations and also resonance naming (gui only, not resonance.name)
Added a funtion in MoleculeBasic to move a molecular chain between
different molsystems. Note that this funtion is highly illegal because it
uses mergeObjects(), which bypasses the API. Use at your own risk.
However, the function may prove useful if the initial mol system set-up
was wrong for an advanced project.
Added functions to find/identify covalently bound resonances.
Better handling of anonymous amino acid X - now used for all unresolvable
three- and one-letter codes.
Copy polymer function added to EditMolSystemsPopup - useful for
homooligomers.
Can now assign resonances to atom type only.
Constraint list browser now views/manipulates individual ambiguous items.
Also, just as a stop-gap, lists can be exported to ARIA .tbl files.
Added new assignment macros, which are included by default in new
projects: pickAssignSpecFrom2dRoot will pick peks in 3d spectra according
to a picked 2d root and assign these peaks to the same resonances and spin
systems. assign3dTocsyF2NewResonances assigns new resonances to the F2
dimensions of 3d TOCSY peaks.
Added provision for setting aromatic ring resonance equivalency globally
at chain creation time, and on an individual residue basis via
BrowseAtomsPopup.
Tim
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Dr Tim Stevens Email: [log in to unmask]
Department of Biochemistry [log in to unmask]
University of Cambridge Phone: +44 1223 766022 (office)
80 Tennis Court Road +44 7816 338275 (mobile)
Old Addenbrooke's Site +44 1223 364613 (home)
Cambridge CB2 1GA WWWeb: http://www.bio.cam.ac.uk/~tjs23
United Kingdom http://www.pantonia.co.uk
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