> calculate restraints doesn't seem to like Hx* assignments (i.e. Hxa and Hxb
> assigned to the same peakDim). gives the error:
>
> line 401, in getResonanceAtomTuple
> name = getResonanceName(resonance)
> File
> "/usr/my_progs/ccpnmr/ccpnmr1.0/python/ccpnmr/analysis/AssignmentBasic.py",
> line 136, in getResonanceName
> data = [(x.shifts[0].value,x) for x in resonanceSet.resonances]
> AttributeError: 'FixedResonance' object has no attribute 'shifts'
This is happens because of changes I recently made to always set the
upfield resonance annotation of a prochiral pair to 'a'. The trouble is
that I am using getResonanceName() for normal both resonances and
fixedResonances (used for constraints), but fixedResonances don't directly
have shifts.
For a temporary fix in AssignmentBasic.py getResonanceName() change the
line:
data = [(x.shifts[0].value,x) for x in resonanceSet.resonances]
to the lines:
if resonance.className == 'fixedResonance':
data = [(x.serial,x) for x in resonanceSet.resonances]
else:
data = [(x.shifts[0].value,x) for x in resonanceSet.resonances]
A proper fix will be in the next release.
Tim
-------------------------------------------------------------------------------
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
-------------------------------------------------------------------------------
------ +NH3CH(CH(CH3)OH)C(O)NHCH(CH(CH3)CH2CH3)C(O)NHCH(CH2CH2SCH3)CO2- -------
-------------------------------------------------------------------------------
|