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

That one definitely looks like a fatal bug!  I have no idea how I let
that one get through.  Thanks for catching that one - this makes quite
a difference for reduced spectral density mapping.  The bug is a
little more problematic though.  The multiplication of 2pi is required
to convert to the correct units:

frq = frq * 2 * pi

And the ratio of gyromagnetic ratios is required as well:

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

So as you can see, the RSDM results from relax will be rubbish!  I'll
make your changes to the code, fix the test-suite, and will hopefully
soon be able to release a new relax 1.2 version.

Thanks,

Edward



On 5/30/07, anonymous <NO-REPLY.INVALID-ADDRESS@xxxxxxx> wrote:


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

    _______________________________________________________

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  :)




    _______________________________________________________

Reply to this item at:

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

_______________________________________________
  Message sent via/by Gna!
  http://gna.org/


_______________________________________________
relax (http://nmr-relax.com)

This is the relax-devel mailing list
relax-devel@xxxxxxx

To unsubscribe from this list, get a password
reminder, or change your subscription options,
visit the list information page at
https://mail.gna.org/listinfo/relax-devel

Re: [bug #9238] Error in setting the heteronuclear frequency in 'maths_fns/jw_mapping.py'

Header

Content

Related Messages