Author: bugman
Date: Wed Jun 20 09:29:52 2007
New Revision: 3302
URL: http://svn.gna.org/viewcvs/relax?rev=3302&view=rev
Log:
Fix for bug #9259 (https://gna.org/bugs/?9259).
This fix was created by Sebastien Morin (sebastien dott morin dot 1 at ulaval
dot ca) and attached
as the patch file 'patch_2007-06-19' attached to the bug report. The thread
on the relax-devel
mailing list begins at
https://mail.gna.org/public/relax-devel/2007-06/msg00001.html. The exact
source of the bug was identified here
https://mail.gna.org/public/relax-devel/2007-06/msg00003.html.
An important explanation of SI vs. CGS units, frequency vs. angular
frequency, and why the frequency
is converted to angular frequency by multiplying by 2pi is located here
https://mail.gna.org/public/relax-devel/2007-06/msg00012.html.
The bug was that the heteronuclear frequency wX was being overwritten by the
proton frequency wH in
the reduced spectral density mapping code. Both the reduced spectral mapping
code and the test
suite have been fixed by Seb.
Modified:
1.2/maths_fns/jw_mapping.py
1.2/test_suite/jw_mapping.py
Modified: 1.2/maths_fns/jw_mapping.py
URL:
http://svn.gna.org/viewcvs/relax/1.2/maths_fns/jw_mapping.py?rev=3302&r1=3301&r2=3302&view=diff
==============================================================================
--- 1.2/maths_fns/jw_mapping.py (original)
+++ 1.2/maths_fns/jw_mapping.py Wed Jun 20 09:29:52 2007
@@ -55,11 +55,10 @@
# Calculate the five frequencies which cause R1, R2, and NOE
relaxation.
self.data.frq_list = zeros((1, 5), Float64)
self.data.frq_list[0, 1] = frqX
- self.data.frq_list[0, 1] = frq - frqX
- self.data.frq_list[0, 1] = frq
- self.data.frq_list[0, 1] = frq + frqX
+ self.data.frq_list[0, 2] = frq - frqX
+ self.data.frq_list[0, 3] = frq
+ self.data.frq_list[0, 4] = frq + frqX
self.data.frq_sqrd_list = self.data.frq_list ** 2
-
def calc_sigma_noe(self, noe, r1):
Modified: 1.2/test_suite/jw_mapping.py
URL:
http://svn.gna.org/viewcvs/relax/1.2/test_suite/jw_mapping.py?rev=3302&r1=3301&r2=3302&view=diff
==============================================================================
--- 1.2/test_suite/jw_mapping.py (original)
+++ 1.2/test_suite/jw_mapping.py Wed Jun 20 09:29:52 2007
@@ -67,9 +67,9 @@
def calc_integrity(self):
# Correct jw values:
- j0 = [1.89952400461e-10, 1.76120490832e-10]
- jwx = [8.61308100067e-12, 7.62898461858e-12]
- jwh = [1.55981675127e-12, 2.9480536599e-12]
+ j0 = [4.0958793960056238e-09, 3.7976266046729745e-09]
+ jwx = [1.85720953886864e-10, 1.6450121628270092e-10]
+ jwh = [1.5598167512718012e-12, 2.9480536599037041e-12]
# Loop over residues.
for index,residue in enumerate(self.relax.data.res[self.run]):
r3302 - in /1.2: maths_fns/jw_mapping.py test_suite/jw_mapping.py