Ah, yuk, no!!! Please don't do this - please revert this at once.
One it is for the 1.3 line (all changes to
branches/bieri_gui/auto_analyses/relax_fit.py should be reverted).
Two the UI should pass this information into the auto_analysis.
Having this hardcoded in the auto-analysis prevents people from
looking at Trp indole NH data, backbone Ca relaxation, RNA, DNA,
sugars, and small organic molecules! And if in the PDB file the
proton is called 'HN' - then this code fails. Data like this needs to
be passed in as arguments. And the default value must be None.
Regards,
Edward
On 25 February 2010 05:46, <michael.bieri@xxxxxx> wrote:
Author: michaelbieri
Date: Thu Feb 25 05:46:15 2010
New Revision: 10927
URL: http://svn.gna.org/viewcvs/relax?rev=10927&view=rev
Log:
Proton and hetero nucleus type is specified in read intensity function.
Modified:
branches/bieri_gui/auto_analyses/relax_fit.py
Modified: branches/bieri_gui/auto_analyses/relax_fit.py
URL:
http://svn.gna.org/viewcvs/relax/branches/bieri_gui/auto_analyses/relax_fit.py?rev=10927&r1=10926&r2=10927&view=diff
==============================================================================
--- branches/bieri_gui/auto_analyses/relax_fit.py (original)
+++ branches/bieri_gui/auto_analyses/relax_fit.py Thu Feb 25 05:46:15 2010
@@ -104,7 +104,7 @@
# Loop over the spectra.
for i in xrange(len(self.file_names)):
# Load the peak intensities.
-
self.interpreter.spectrum.read_intensities(file=self.file_names[i],
spectrum_id=self.file_names[i], int_method=self.int_method)
+
self.interpreter.spectrum.read_intensities(file=self.file_names[i],
spectrum_id=self.file_names[i], int_method=self.int_method, heteronuc='N',
proton='H')
# Set the relaxation times.
self.interpreter.relax_fit.relax_time(time=self.relax_times[i],
spectrum_id=self.file_names[i])
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Re: r10927 - /branches/bieri_gui/auto_analyses/relax_fit.py