Hi

Spotted a couple of apparent issues with the Structure viewer and 
Molecule->Small Compounds windows.

Structure Viewer

My top priority today!: Showing restraints on structures from peaks. I 
have an ARIA2.3 run with structures and restraints written back to the 
CCPN project. All seems well, but while displaying restraints on the 
structures works well, displaying the possibilities from a peak does not 
happen. This is manifest in several ways

- in a Peak: Selected Peaks popup the "Show on structure" button is greyed
   out and there are no dropdowns to select structure ensembles

- in Peak: Peak Lists tab, "Show on structure" becomes active when a
   Structure is selected from the dropdown, but the restraint isn't
   actually drawn on the viewer (the structure viewer does some sort of
   refresh though).

- from the Assignment: Assignment Panel "Show on structure" refreshes the
   structure viewer but does not actually draw the restraint.

- from a selected peak M:Peak:Structure Connections refreshes the
   structure viewer but does not draw the restraint.

Have I (or ARIA) missed doing something to connect structures and peaks?

Molecule->Small Compounds tab

The layout of this tab seems to be messed up for me with the dropdown for 
the compound type floating in the middle of the 3D viewer and the 
selection area shifted to the right in the popup.

Structure -> Structure Models tab

Could/should there be a way to delete selected models from an ensemble via 
this tab?

formatConverter import pseudopdb

So I realise (now) that the Import function in Structure: Structures: 
Ensembles works fine for this, but fC should work too. Two issues with 
using fC to import ARIA output pseudoPDBs

- formatConverter didn't offer me the choice of creating a new structure
   ensemble, to load a structure into, only the existing ensembles and
   there's no way to create an new empty structure ensemble from the
   Structure: Structures : Ensembles tab.

- I'm hitting issues with fC importing ARIA output PDB files either as CNS
   or as pseudopdb. LinkResonances says there's no application data to link
   on - maybe that's OK? I get a traceback (below) and both the newly
   imported structure model and others in its ensemble become unviewable in
   the structure viewer. What have I missed?

traceback....

Exception in Tkinter callback
Traceback (most recent call last):
   File "/usr/lib/python2.4/lib-tk/Tkinter.py", line 1345, in __call__
     return self.func(*args)
   File "/usr/lib/python2.4/lib-tk/Tkinter.py", line 456, in callit
     func(*args)
   File 
"/usr/local/ccpnmr/ccpnmr2.1/python/ccpnmr/analysis/popups/ViewStructure.py", 
line 825, in update
     self.structFrame.update(self.model)
   File "/usr/local/ccpnmr/ccpnmr2.1/python/ccp/gui/ViewStructureFrame.py", 
line 1178, in update
     self.displayStructure(preserveAtoms)
   File "/usr/local/ccpnmr/ccpnmr2.1/python/ccp/gui/ViewStructureFrame.py", 
line 591, in displayStructure
     bonds1 = atom1.chemAtom.chemBonds
AttributeError: 'NoneType' object has no attribute 'chemBonds'


-- 
Dr. Brian O. Smith ---------------------- B Smith at bio gla ac uk
             Division of Molecular & Cellular Biology,
               Faculty of Biomedical & Life Sciences,
Joseph Black Building, University of Glasgow, Glasgow G12 8QQ, UK.
Tel: 0141 330 5167/6459/3089                    Fax: 0141 330 4600
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