[bug #24131] BMRB export fails with 'SpinContainer' object has no attribute 's2'.

2015-12-01 Thread Martin Ballaschk 
Follow-up Comment #7, bug #24131 (project relax):

To add on my earlier comment: 

When encountering a spin without data, I get the above error message about
missing interatomic interaction. 

If I define interactions with:
  interatom.define(spin_id1='@N', spin_id2='@H', direct_bond=True)

the routine gets blocked on encountering the spin with data:
  RelaxError: The magnetic dipole-dipole interaction already exists between
the spins '#1ogt-hkca_mol2:7@N' and '#1ogt-hkca_mol2:7@H'.

So either way it doesn't work and I'm stuck …

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[bug #24131] BMRB export fails with 'SpinContainer' object has no attribute 's2'.

2015-12-01 Thread Edward d Auvergne 
Follow-up Comment #8, bug #24131 (project relax):

Try running 'svn up' again.  After creating the system test and making it
pass, I found other system tests failing and fixed those (see comment #5
below).  The behaviour should now be quite different, but I don't know if
everything is fixed, so more system tests might be necessary.

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[bug #24131] BMRB export fails with 'SpinContainer' object has no attribute 's2'.

2015-12-01 Thread Edward d Auvergne 
Update of bug #24131 (project relax):

  Status:   Fixed => In Progress
 Open/Closed:  Closed => Open   


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[bug #24131] BMRB export fails with 'SpinContainer' object has no attribute 's2'.

2015-12-01 Thread Martin Ballaschk 
Follow-up Comment #9, bug #24131 (project relax):

Unfortunately, it didn't pass …

Run the attached (almost identical) scripts and see if you can reproduce what
I see.

fails_missing_interaction.py –– fails because there is no interaction
defined.

fails_duplicate_interaction.py –– fails because I tried to define
interactions.

(file #25876, file #25877)
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Additional Item Attachment:

File name: fails_duplicate_interaction.py Size:1 KB
File name: fails_missing_interaction.py   Size:1 KB


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[bug #24131] BMRB export fails with 'SpinContainer' object has no attribute 's2'.

2015-12-01 Thread Edward d Auvergne 
Follow-up Comment #12, bug #24131 (project relax):

Ok, a new fix has been committed (see comment #11 below).  Could you please
check again?  Note that the RelaxError from the fails_duplicate_interaction.py
script should be there, as the interatomic N-H interaction is already defined.

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[bug #24131] BMRB export fails with 'SpinContainer' object has no attribute 's2'.

2015-12-01 Thread Martin Ballaschk 
Follow-up Comment #13, bug #24131 (project relax):

Looks great! Relax now wrote out the data from the whole data pipe without
complaining. And the str file looks rather complete at the first glance. 

Thanks a lot for resolving this so quickly! :)

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[bug #24131] BMRB export fails with 'SpinContainer' object has no attribute 's2'.

2015-12-01 Thread Edward d Auvergne 
Update of bug #24131 (project relax):

  Status: In Progress => Fixed  
 Open/Closed:Open => Closed 

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Follow-up Comment #14:

No problems - this was quite an easy and quick one to solve with the data and
scripts you attached.  Cheers!

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[task #7882] Implement Monte-Carlo simulation, where errors are generated with width of standard deviation or residuals

2015-12-01 Thread Troels E. Linnet 
Update of task #7882 (project relax):

 Open/Closed:Open => Closed 


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Parking of relax, minfx, and bmrblib at GitHub, GitLab and SourceForge.

2015-12-01 Thread Edward d'Auvergne 
Hi,

For reference, I have set up the following projects/groups, firstly at
SourceForge:

https://sourceforge.net/projects/nmr-relax/
https://sourceforge.net/projects/minfx/
https://sourceforge.net/projects/bmrblib/

And at GitHub (Troels set up the nmr-relax project here):

https://github.com/nmr-relax
https://github.com/minfx
https://github.com/bmrblib

And at GitLab:

https://gitlab.com/groups/nmr-relax
https://gitlab.com/groups/minfx
https://gitlab.com/groups/bmrblib

This is just a backup exercise to reserve these project spaces if Gna!
one day shuts down its services (which is very unlikely, as it is
backed by the FSF branch in France).  If required, we could migrate
the relax and other project infrastructure to one of these source code
hosting facilities, or another, in the future.  The SourceForge file
download area may nevertheless be useful.  In all cases, the project
name 'relax' was taken, so instead I had to use 'nmr-relax'.

Regards,

Edward

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