URL:
<http://gna.org/bugs/?20173>
Summary: bugs in Relax
Project: relax
Submitted by: None
Submitted on: Mon 17 Sep 2012 11:42:17 AM UTC
Category: GUI
Severity: 3 - Normal
Priority: 5 - Normal
Status: None
Privacy: Public
Assigned to: None
Originator Name:
Originator Email: mengjun.xue@xxxxxxxxxxxxxxxxxxxx
Open/Closed: Open
Discussion Lock: Any
Release: 2.1.0
Operating System: Microsoft Windows
_______________________________________________________
Details:
operation steps:
1. start Relax_gui_mode.py
2. click new analysis
3. click model-free analysis
4. click next
5. click start
6. click spin viewer window
7. load 1UBQ_H.pdb
8. click next
9. choose The spin ID sting: @N
10. click next
11. click finish
12. click Add (bruker)
13.type 'noe_600' in the term of The relaxation data ID string
14. load the file 'noe demo.txt'
15. click Next
16. click Next
17. The per-expriment calibration method: methonal
18. click Next
19. The temperature control method: single scan interleaving and temperature
compensation block
20.click Finish
21. click Add (bruker)
22.type 'r1_600' in the term of The relaxation data ID string
23. load the file 'T1 demo.txt'
24. click Next
25. click Next
26. The per-expriment calibration method: methonal
27. click Next
28. The temperature control method: single scan interleaving and temperature
compensation block
29.click Finish
30. click Add (bruker)
31.type 'r2_600' in the term of The relaxation data ID string
32. load the file 'T2 demo.txt'
33. click Next
34. click Next
35. The per-expriment calibration method: methonal
36. click Next
37. The temperature control method: single scan interleaving and temperature
compensation block
38.click Finish
39. click CSA relaxation
40. The value: -0.000172
41. The parameter: 'CSA'
42. 'fixed': The fixed flag
43. The spin ID to restrict value setting to: @N
44. click ok
45. choose palmer under user funtionss(n-z)
46. choose create
47. click ok
48. choose palmer under user funtionss(n-z)
49 choose execute
50 click ok
relax 2.1.0
Molecular dynamics by NMR data analysis
Copyright (C) 2001-2006 Edward d'Auvergne
Copyright (C) 2006-2012 the relax development team
This is free software which you are welcome to modify and redistribute under
the conditions of the GNU General Public License (GPL). This program,
including all modules, is licensed under the GPL and comes with absolutely
no
warranty. For details type 'GPL' within the relax prompt.
Assistance in using the relax prompt and scripting interface can be accessed
by
typing 'help' within the prompt.
Processor fabric: Uni-processor.
relax> structure.read_pdb(file='C:\\Documents and Settings\\Mengjun
Xue\\Desktop\\Relax bugs\\Relax\\tutorial_pdc\\tutorial_pdc\\1UBQ_H.pdb',
dir=None, read_mol=None, set_mol_name=None, read_model=None,
set_model_num=None, parser='internal')
Internal relax PDB parser.
Opening the file 'C:\\Documents and Settings\\Mengjun Xue\\Desktop\\Relax
bugs\\Relax\\tutorial_pdc\\tutorial_pdc\\1UBQ_H.pdb' for reading.
Adding molecule '1UBQ_H_mol1' to model None (from the original molecule
number
1 of model None)
relax> structure.load_spins(spin_id='@N', ave_pos=True)
Adding the following spins to the relax data store.
# mol_name res_num res_name spin_num spin_name
1UBQ_H_mol1 1 MET 1 N
1UBQ_H_mol1 2 GLN 9 N
1UBQ_H_mol1 3 ILE 18 N
1UBQ_H_mol1 4 PHE 26 N
1UBQ_H_mol1 5 VAL 37 N
1UBQ_H_mol1 6 LYS 44 N
1UBQ_H_mol1 7 THR 53 N
1UBQ_H_mol1 8 LEU 60 N
1UBQ_H_mol1 9 THR 68 N
1UBQ_H_mol1 10 GLY 75 N
1UBQ_H_mol1 11 LYS 79 N
1UBQ_H_mol1 12 THR 88 N
1UBQ_H_mol1 13 ILE 95 N
1UBQ_H_mol1 14 THR 103 N
1UBQ_H_mol1 15 LEU 110 N
1UBQ_H_mol1 16 GLU 118 N
1UBQ_H_mol1 17 VAL 127 N
1UBQ_H_mol1 18 GLU 134 N
1UBQ_H_mol1 19 PRO 143 N
1UBQ_H_mol1 20 SER 150 N
1UBQ_H_mol1 21 ASP 156 N
1UBQ_H_mol1 22 THR 164 N
1UBQ_H_mol1 23 ILE 171 N
1UBQ_H_mol1 24 GLU 179 N
1UBQ_H_mol1 25 ASN 188 N
1UBQ_H_mol1 26 VAL 196 N
1UBQ_H_mol1 27 LYS 203 N
1UBQ_H_mol1 28 ALA 212 N
1UBQ_H_mol1 29 LYS 217 N
1UBQ_H_mol1 30 ILE 226 N
1UBQ_H_mol1 31 GLN 234 N
1UBQ_H_mol1 32 ASP 243 N
1UBQ_H_mol1 33 LYS 251 N
1UBQ_H_mol1 34 GLU 260 N
1UBQ_H_mol1 35 GLY 269 N
1UBQ_H_mol1 36 ILE 273 N
1UBQ_H_mol1 37 PRO 281 N
1UBQ_H_mol1 38 PRO 288 N
1UBQ_H_mol1 39 ASP 295 N
1UBQ_H_mol1 40 GLN 303 N
1UBQ_H_mol1 41 GLN 312 N
1UBQ_H_mol1 42 ARG 321 N
1UBQ_H_mol1 43 LEU 332 N
1UBQ_H_mol1 44 ILE 340 N
1UBQ_H_mol1 45 PHE 348 N
1UBQ_H_mol1 46 ALA 359 N
1UBQ_H_mol1 47 GLY 364 N
1UBQ_H_mol1 48 LYS 368 N
1UBQ_H_mol1 49 GLN 377 N
1UBQ_H_mol1 50 LEU 386 N
1UBQ_H_mol1 51 GLU 394 N
1UBQ_H_mol1 52 ASP 403 N
1UBQ_H_mol1 53 GLY 411 N
1UBQ_H_mol1 54 ARG 415 N
1UBQ_H_mol1 55 THR 426 N
1UBQ_H_mol1 56 LEU 433 N
1UBQ_H_mol1 57 SER 441 N
1UBQ_H_mol1 58 ASP 447 N
1UBQ_H_mol1 59 TYR 455 N
1UBQ_H_mol1 60 ASN 467 N
1UBQ_H_mol1 61 ILE 475 N
1UBQ_H_mol1 62 GLN 483 N
1UBQ_H_mol1 63 LYS 492 N
1UBQ_H_mol1 64 GLU 501 N
1UBQ_H_mol1 65 SER 510 N
1UBQ_H_mol1 66 THR 516 N
1UBQ_H_mol1 67 LEU 523 N
1UBQ_H_mol1 68 HIS 531 N
1UBQ_H_mol1 69 LEU 541 N
1UBQ_H_mol1 70 VAL 549 N
1UBQ_H_mol1 71 LEU 556 N
1UBQ_H_mol1 72 ARG 564 N
1UBQ_H_mol1 73 LEU 575 N
1UBQ_H_mol1 74 ARG 583 N
1UBQ_H_mol1 75 GLY 594 N
1UBQ_H_mol1 76 GLY 598 N
relax> structure.load_spins(spin_id='@NE1', ave_pos=True)
Adding the following spins to the relax data store.
RelaxWarning: No spins matching the '@NE1' ID string could be found.
relax> bruker.read(ri_id='noe_600', file='C:\\Documents and
Settings\\Mengjun
Xue\\Desktop\\Relax bugs\\Relax\\NOE demo.txt', dir=None)
Opening the file 'C:\\Documents and Settings\\Mengjun Xue\\Desktop\\Relax
bugs\\Relax\\NOE demo.txt' for reading.
RelaxWarning: The spin '#1UBQ_H_mol1:1@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:2@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:3@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:4@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:5@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:6@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:7@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:8@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:9@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:10@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:11@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:12@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:13@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:14@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:15@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:16@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:17@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:18@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:19@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:20@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:21@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:22@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:23@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:24@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:25@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:26@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:27@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:28@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:29@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:30@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:31@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:32@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:33@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:34@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:35@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:36@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:37@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:38@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:39@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:40@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:41@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:42@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:43@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:44@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:45@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:46@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:47@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:48@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:49@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:50@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:51@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:52@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:53@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:54@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:55@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:56@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:57@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:58@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:59@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:60@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:61@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:62@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:63@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:64@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:65@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:66@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:67@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:68@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:69@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:70@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:71@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:72@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:73@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:74@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:75@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:76@N' is already named. Set the force
flag to rename.
The following 600.13 MHz NOE relaxation data with the ID 'noe_600' has been
loaded into the relax data store:
# Spin_ID Value Error
:2 0.7014 0.0071372
:3 0.7226 0.0071483
:4 0.7841 0.0090542
:5 0.7139 0.0073618
:6 0.7222 0.0071636
:7 0.7345 0.0067083
:8 0.658 0.0067882
:9 0.6132 0.0076052
:10 0.6436 0.0046737
:11 0.5581 0.0047003
:12 0.6435 0.0061779
:13 0.7272 0.0087358
:14 0.7669 0.0064638
:15 0.7816 0.008492
:16 0.7832 0.0067708
:17 0.7118 0.0064496
:18 0.7353 0.0079068
:20 0.7339 0.0059158
:21 0.7664 0.0053657
:22 0.796 0.0088774
:23 0.7698 0.0096563
:25 0.7609 0.007891
:26 0.77 0.0066074
:27 0.7684 0.0091068
:28 0.746 0.0079459
:29 0.7512 0.0088656
:30 0.7258 0.0071831
:31 0.7614 0.0069041
:32 0.7597 0.0070117
:33 0.7627 0.0065712
:34 0.719 0.006359
:35 0.7752 0.0054623
:36 0.7871 0.0061237
:39 0.7527 0.00584
:40 0.7586 0.0072487
:41 0.7371 0.0082612
:42 0.7665 0.010811
:43 0.7806 0.010809
:44 0.7771 0.01006
:45 0.7442 0.009141
:46 0.7191 0.012138
:47 0.7343 0.006318
:48 0.6932 0.0080087
:49 0.6042 0.0067655
:50 0.7146 0.0090647
:51 0.736 0.0085709
:52 0.7836 0.0071379
:54 0.7975 0.0088194
:55 0.7595 0.010037
:56 0.7666 0.0074373
:57 0.7756 0.0059819
:58 0.7373 0.0065193
:59 0.7308 0.006594
:60 0.7842 0.0057097
:61 0.7041 0.0078305
:62 0.6069 0.0062279
:63 0.7971 0.005384
:64 0.7483 0.008555
:65 0.7286 0.0064421
:66 0.7394 0.0066708
:67 0.751 0.0089885
:68 0.7315 0.009567
:69 0.7238 0.0073684
:70 0.7253 0.009216
:71 0.7218 0.0079344
:72 0.6298 0.0059853
:73 0.3004 0.0039353
:74 0.1597 0.0040735
:75 -0.4157 0.0060822
:76 -1.354 0.0067099
relax> relax_data.peak_intensity_type(ri_id='noe_600', type='height')
relax> relax_data.temp_calibration(ri_id='noe_600', method='methanol')
relax> relax_data.temp_control(ri_id='noe_600', method='single scan
interleaving and temperature compensation block')
relax> bruker.read(ri_id='r1_600', file='C:\\Documents and Settings\\Mengjun
Xue\\Desktop\\Relax bugs\\Relax\\T1 demo.txt', dir=None)
Opening the file 'C:\\Documents and Settings\\Mengjun Xue\\Desktop\\Relax
bugs\\Relax\\T1 demo.txt' for reading.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:1@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:19@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:37@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:38@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The spin '#1UBQ_H_mol1:1@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:2@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:3@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:4@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:5@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:6@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:7@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:8@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:9@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:10@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:11@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:12@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:13@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:14@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:15@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:16@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:17@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:18@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:19@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:20@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:21@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:22@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:23@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:24@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:25@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:26@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:27@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:28@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:29@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:30@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:31@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:32@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:33@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:34@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:35@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:36@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:37@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:38@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:39@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:40@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:41@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:42@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:43@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:44@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:45@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:46@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:47@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:48@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:49@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:50@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:51@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:52@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:53@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:54@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:55@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:56@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:57@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:58@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:59@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:60@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:61@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:62@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:63@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:64@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:65@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:66@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:67@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:68@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:69@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:70@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:71@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:72@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:73@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:74@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:75@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:76@N' is already named. Set the force
flag to rename.
The following 600.13 MHz R1 relaxation data with the ID 'r1_600' has been
loaded into the relax data store:
# Spin_ID Value Error
:2 2.193166 0.0120117
:3 2.331642 0.0100021
:4 2.347886 0.0144963
:5 2.248866 0.0178085
:6 2.278953 0.0160188
:7 2.22004 0.017172
:8 2.239517 0.0266531
:9 1.967779 0.0318895
:10 2.087568 0.0232412
:11 1.997302 0.020495
:12 2.164055 0.0294066
:13 2.272432 0.0172483
:14 2.198955 0.0146194
:15 2.279491 0.0223303
:16 2.08655 0.0257266
:17 2.284386 0.0105615
:18 2.1079 0.0168766
:20 2.242728 0.0176452
:21 2.349431 0.0144537
:22 2.274659 0.0162203
:23 2.466636 0.0313472
:25 2.39529 0.0138188
:26 2.132891 0.031588
:27 2.362255 0.0148486
:28 2.384826 0.014329
:29 2.3267 0.014887
:30 2.420068 0.0280076
:31 2.371887 0.0168529
:32 2.342778 0.0229854
:33 2.192978 0.0077526
:34 2.23812 0.0087902
:35 2.24603 0.0095811
:36 1.990657 0.0164038
:39 2.293678 0.0140188
:40 2.254689 0.0082345
:41 2.22433 0.0080233
:42 2.279689 0.0383629
:43 2.172448 0.0193995
:44 2.279211 0.0193237
:45 2.266261 0.0120563
:46 2.171849 0.0357772
:47 2.191289 0.0216538
:48 2.201116 0.0292672
:49 2.113897 0.0185659
:50 2.2443 0.0149041
:51 2.133544 0.0130923
:52 2.045718 0.0155307
:54 2.191798 0.0162384
:55 2.274841 0.0154719
:56 2.369048 0.0128013
:57 2.298024 0.0108868
:58 2.37716 0.0120527
:59 2.225857 0.0120542
:60 2.284584 0.0098544
:61 2.341786 0.0164834
:62 1.973574 0.0116178
:63 2.164873 0.0109975
:64 2.319045 0.0089583
:65 2.189207 0.0102977
:66 2.181262 0.0170342
:67 2.267592 0.027716
:68 2.246237 0.007518
:69 2.248552 0.0138771
:70 2.315301 0.0120178
:71 2.175595 0.0151547
:72 2.163526 0.0123078
:73 1.856539 0.020376
:74 1.612032 0.030413
:75 1.162229 0.0378665
:76 0.763152 0.0070017
relax> relax_data.peak_intensity_type(ri_id='r1_600', type='height')
relax> relax_data.temp_calibration(ri_id='r1_600', method='methanol')
relax> relax_data.temp_control(ri_id='r1_600', method='single scan
interleaving and temperature compensation block')
relax> bruker.read(ri_id='r2_600', file='C:\\Documents and Settings\\Mengjun
Xue\\Desktop\\Relax bugs\\Relax\\T2 demo.txt', dir=None)
Opening the file 'C:\\Documents and Settings\\Mengjun Xue\\Desktop\\Relax
bugs\\Relax\\T2 demo.txt' for reading.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:1@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:19@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:37@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:38@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The spin '#1UBQ_H_mol1:1@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:2@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:3@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:4@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:5@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:6@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:7@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:8@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:9@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:10@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:11@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:12@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:13@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:14@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:15@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:16@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:17@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:18@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:19@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:20@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:21@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:22@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:23@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:24@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:25@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:26@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:27@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:28@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:29@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:30@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:31@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:32@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:33@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:34@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:35@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:36@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:37@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:38@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:39@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:40@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:41@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:42@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:43@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:44@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:45@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:46@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:47@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:48@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:49@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:50@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:51@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:52@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:53@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:54@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:55@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:56@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:57@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:58@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:59@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:60@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:61@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:62@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:63@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:64@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:65@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:66@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:67@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:68@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:69@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:70@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:71@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:72@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:73@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:74@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:75@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:76@N' is already named. Set the force
flag to rename.
The following 600.13 MHz R2 relaxation data with the ID 'r2_600' has been
loaded into the relax data store:
# Spin_ID Value Error
:2 5.707795 0.0433769
:3 5.784468 0.0525668
:4 5.696191 0.040493
:5 5.287907 0.0405825
:6 5.771655 0.0578901
:7 5.558716 0.0724657
:8 5.116983 0.124882
:9 5.082639 0.191713
:10 4.635013 0.1314738
:11 4.692682 0.12842
:12 5.203808 0.1472191
:13 5.598043 0.0464991
:14 5.432869 0.0384655
:15 5.468351 0.1052964
:16 5.15346 0.0555462
:17 5.815188 0.0533835
:18 5.781641 0.0554953
:20 5.821879 0.0828912
:21 5.893907 0.105634
:22 5.340499 0.0429208
:23 6.930291 0.1188476
:25 7.919704 0.1008506
:26 5.15346 0.0555462
:27 5.9921 0.069752
:28 5.781946 0.0269155
:29 5.563349 0.0577005
:30 5.713259 0.0526098
:31 5.749888 0.0636773
:32 5.886224 0.1083134
:33 5.522062 0.0224198
:34 5.595294 0.0261226
:35 5.763971 0.0584613
:36 5.251803 0.0644619
:39 5.508468 0.0165478
:40 5.617454 0.016743
:41 5.427242 0.0194091
:42 5.375617 0.1053443
:43 5.381802 0.0500029
:44 5.371245 0.0550609
:45 5.623171 0.0768384
:46 5.40999 0.1621058
:47 5.573678 0.0519443
:48 5.675005 0.0941425
:49 5.09691 0.0927995
:50 5.452556 0.0537035
:51 5.351792 0.0654979
:52 5.329825 0.087402
:54 5.643532 0.051848
:55 5.864731 0.071893
:56 5.827847 0.0308474
:57 5.501794 0.0473457
:58 5.435625 0.1408692
:59 5.433845 0.0412798
:60 5.60594 0.0262707
:61 5.502881 0.0507908
:62 4.71568 0.0727852
:63 5.643351 0.0365863
:64 5.639458 0.0371563
:65 5.508601 0.0608821
:66 5.447224 0.0554794
:67 5.630915 0.069886
:68 5.456531 0.0314662
:69 5.275173 0.1092892
:70 5.991591 0.0593871
:71 5.311384 0.1476439
:72 4.837409 0.1037745
:73 3.393935 0.1032138
:74 2.844357 0.1377194
:75 2.00961 0.1567679
:76 1.021642 0.0689117
relax> relax_data.peak_intensity_type(ri_id='r2_600', type='height')
relax> relax_data.temp_calibration(ri_id='r2_600', method='methanol')
relax> relax_data.temp_control(ri_id='r2_600', method='single scan
interleaving and temperature compensation block')
relax> palmer.create(dir='C:\\Documents and Settings\\Mengjun
Xue\\Desktop\\modelfree4', force=True, binary='modelfree4',
diff_search='none', sims=0, sim_type='pred', trim=0.0, steps=20,
constraints=True, heteronuc_type='15N', atom1='N', atom2='H', spin_id=None)
Opening the file 'C:\\Documents and Settings\\Mengjun
Xue\\Desktop\\modelfree4\\mfin' for writing.
Traceback (most recent call last):
File "C:\Python27\relax-2.1.0\gui\interpreter.py", line 299, in run
apply(fn, args, kwds)
File "C:\Python27\relax-2.1.0\generic_fns\palmer.py", line 136, in create
create_mfin(mfin, diff_search=diff_search, sims=sims, sim_type=sim_type,
trim=trim, num_frq=len(frq), frq=frq)
File "C:\Python27\relax-2.1.0\generic_fns\palmer.py", line 267, in
create_mfin
if cdp.diff_tensor.type == 'sphere':
AttributeError: 'PipeContainer' object has no attribute 'diff_tensor'
relax> palmer.execute(dir='C:\\Documents and Settings\\Mengjun
Xue\\Desktop\\modelfree4', force=True, binary='modelfree4')
RelaxError: The mfdata input file 'mfdata' does not exist.
_______________________________________________________
File Attachments:
-------------------------------------------------------
Date: Mon 17 Sep 2012 11:42:17 AM UTC Name: 1UBQ_H.pdb Size: 122kB By:
None
<http://gna.org/bugs/download.php?file_id=16583>
-------------------------------------------------------
Date: Mon 17 Sep 2012 11:42:17 AM UTC Name: NOE demo.txt Size: 17kB By:
None
<http://gna.org/bugs/download.php?file_id=16584>
-------------------------------------------------------
Date: Mon 17 Sep 2012 11:42:17 AM UTC Name: T1 demo.txt Size: 62kB By:
None
<http://gna.org/bugs/download.php?file_id=16585>
-------------------------------------------------------
Date: Mon 17 Sep 2012 11:42:17 AM UTC Name: T2 demo.txt Size: 62kB By:
None
<http://gna.org/bugs/download.php?file_id=16586>
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Re: [bug #20173] bugs in Relax