Dear Wim,
That is great news, thank you very much for updating the Format converter and including the CLUSTID tracking.
With regards to the 'Compress resonances' feature;
If both stereo partners are assigned to the same resonance (or rather peak), Ccpnmr interprets that as pseudo atom.
To turn the 'Compress resonances' feature off, does not give the output behavior needed (i.e in F1: 6.HB2;6.HB3 ---> 6.QB).
Turning the 'Compress resonances' feature off, result in output of both stereo partners rather than the pseudo atom (i.e in F1: 6.HB2;6.HB3 ---> 6.HB2;6.HB3).
The assignment management apparently can lead to errors when using the format converter with the 'Compress resonances' option;
i.e.
An assignment in Ccpnmr in F1: 33GlnHe21
11TrpHz2
and in F2: 38SerH
output by the format converter as: 33.QE2;38.H
rather than 33.HE21;11.HZ2;38.H
another example:
An assignment in Ccpnmr in F1: 28IleHb
26AsnHb2
and in F2: 27HisH
output by the format converter as: 26.QB;27.H
rather than 28.HB;26.HB2;27.H
For specific cases the format converter compresses the resonance names in a nonspecific fashion.
I feel tempted to qualify our issue as a bug, in the hope that we can get you to fix it.
Please let me know what you think.
Sincerely
Dean
On Oct 7, 2013, at 4:34 PM, Wim Vranken wrote:
> Dear Dean Strotz,
>
> I've put in a fix for the CLUSTID tracking; Wayne will let you know when it's on the update server.
>
> With respect to the stereospecific assignments, I'm not sure I fully understand the kind of behaviour you want, can you give some specific examples? Also, does it not work if you turn the 'Compress resonances' option off?
>
> As for FormatConverter support, bug fixes and small additions like the CLUSTID I can still squeeze in once in a while, but that's about it I'm afraid.
>
> Best,
>
> Wim
|