Re: [task #6438] To relax the BMRB. -- March 29, 2011 - 17:12

Hi,

I am finishing the edits on the first batch of v2.1 and v3.1 files 
today. In looking at the related entries 17041, 17046, and 17047, one 
has a tau e value of ns (17041) and the others are ps (17046 and 17047). 
I changed 17041 to ps, although I did not see this change in your list. 
Although, I may have missed the suggested change. Could you please 
review these three entries once they are released, hopefully tomorrow or 
Thursday.

Also, This email did not seem to have the attachments. I have a feeling 
I may have lost a followup email, but could you resend the attachments.

I will start to look at the blacklisted entries after finishing the less 
offensive problems.

Thanks,
Eldon

On 3/24/11 5:43 AM, Edward d Auvergne wrote:
> Follow-up Comment #10, task #6438 (project relax):
>
> This set of diffs for the v2.1 and v3.1 files now includes the relaxation
> data BMRB entries (with no model-free data).  The following entries have been
> blacklisted, as relax cannot use them:
>
> # The blacklist.
> blacklist = []                              # Init.
> blacklist = blacklist + ['bmr16933.str']     # Rubbish relxn2.2 data!
> blacklist = blacklist + ['bmr4697.str']     # Unknown spectrometer
> frequency.
> blacklist = blacklist + ['bmr5520.str', 'bmr5521.str']     # Entity problem
> with 2 molecules.
> blacklist = blacklist + ['bmr5715.str', 'bmr6758.str', 'bmr16639.str']     #
> Sequence corruption.
> blacklist = blacklist + ['bmr6332.str', 'bmr7205.str']     # Totally mangled
> sequence!
>
> Most of these require work on the BMRB side.  The model-free entries read
> into relax include:
>
> 4096, 4245, 4267, 4364, 4365, 4366, 4390, 4689, 4970, 5153, 5154, 5330, 5331,
> 5548, 5549, 5550, 5808, 5841, 5991, 6243, 6466, 6470, 6474, 6577, 6838, 7126,
> 7139, 7219, 15097, 15144, 15183, 15184, 15185, 15186, 15187, 15188, 15191,
> 15230, 15445, 15451, 15536, 15562, 15910, 16392, 16925, 16931, 17010, 17012,
> 17013, 17041, 17046, 17047, 17069
>
> The purely relaxation data entries read into relax are:
>
> 4376, 4671, 4762, 4763, 4764, 4801, 4870, 5076, 5079, 5080, 5131, 5272, 5505,
> 5518, 5519, 5569, 5687, 5707, 5720, 5746, 5762, 5801, 5818, 5839, 5858, 5995,
> 5996, 6060, 6092, 6182, 6494, 6495, 6579, 6880, 6881, 6899, 7021, 7035, 7036,
> 7056, 7088, 7112, 7190, 7208, 7288, 7414, 7415, 7432, 15014, 15064, 15065,
> 15066, 15067, 15252, 15254, 15255, 15364, 15408, 15437, 15441, 15481, 15486,
> 15521, 15541, 15578, 15650, 15655, 15703, 15708, 15728, 15766, 15793, 15795,
> 15830, 15831, 15832, 15852, 15923, 15975, 15989, 16033, 16034, 16069, 16234,
> 16342, 16360, 16426, 16480, 16482, 16483, 16485, 16523, 16657, 16659, 16845,
> 16904, 16907, 17018, 17080, 17263, 17266, 17308
>
> The first attached file is the v2.1 diff, the second is the v3.1 diff:
>
> (file #12700, file #12701)
>      _______________________________________________________
>
> Additional Item Attachment:
>
> File name: diff                           Size:192 KB
> File name: diff                           Size:356 KB
>
>
>      _______________________________________________________
>
> Reply to this item at:
>
>    <http://gna.org/task/?6438>
>
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