[bug #9238] Error in setting the heteronuclear frequency in 'maths_fns/jw_mapping.py' -- May 30, 2007 - 02:10

URL:
  <http://gna.org/bugs/?9238>

                 Summary: Error in setting the heteronuclear frequency in
'maths_fns/jw_mapping.py'
                 Project: relax
            Submitted by: None
            Submitted on: Wednesday 05/30/2007 at 02:10 CEST
                Category: relax's source code
                Severity: 4 - Important
                Priority: 5 - Normal
                  Status: None
                 Privacy: Public
             Assigned to: None
         Originator Name: Sébastien Morin
        Originator Email: sebastien.morin.1@xxxxxxxxx
             Open/Closed: Open
         Discussion Lock: Any
                 Release: Repository: 1.2 line
        Operating System: GNU/Linux

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Details:

In the file 'maths_fns/jw_mapping.py' of the 1.2 repository (revision 3296),
there is an error in setting the heteronuclear frequency.

Line 52 is : frqX = 2.0 * pi * frq

It is erroneous since 'frqX' is not about transforming 'frq' to angular
frequency, but calculating the heteronuclear frequency corresponding to the
entered proton frequency...

Thus, it should be something like :

frqX = frq * self.data.gx / self.data.gh

or, more explicitely,

frqX = frq * 0.101584088

Thanks


Sébastien  :)




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