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>
_______________________________________________
Message sent via/by Gna!
http://gna.org/
[task #6438] To relax the BMRB.