2013/5/15 Edward d'Auvergne
<edward.dauvergne@xxxxxxxxx>
Hi,
There is one failure in this test suite run (64-bit relax trunk) that
is not solved by the recent fixes:
http://thread.gmane.org/gmane.science.nmr.relax.devel/3863/focus=3868
I would suggest that you might be able to look into this one. It is
relatively simple and is not a huge issue, but it could be a good way
for you to familiarise yourself with the relax source code, the relax
trackers, and the commit format and process. If you are interested,
then I would suggest creating a specific bug report with all the
details. Then once you find where the changes need to be made, you
can submit the change as a patch attached to that bug report along
with the full commit message text including links to the mailing list
messages at Gmane
(http://dir.gmane.org/gmane.science.nmr.relax.devel). As I am
familiar with the code and process, I could have a fix within about a
minute. But I can leave it to you, if you wish, as this is quite a
simple issue which should make a perfect practice exercise. What do
you think?
Regards,
Edward
On 14 May 2013 20:26, Troels Emtekær Linnet <tlinnet@xxxxxxxxx> wrote:
> #######################################################################
> test-suite result for relax 64x compilation
> 64x, relax
> "C:\WinPython27\WinPython-64bit-2.7.4.1\relax>relax --test-suite >
> relax64_test-suite.txt"
> ---------------------------------------------------------------------------------------------------------------------------
> Echoing of user function calls has been enabled.
>
>
> =============================
> = System / functional tests =
> =============================
>
> ......................................................................................................................................................F..................................................E...................................................................................................
> ======================================================================
> ERROR: test_paramag_centre_fit
> (test_suite.system_tests.n_state_model.N_state_model)
> Test the use of RDCs and PCSs to find the alignment tensor.
> ----------------------------------------------------------------------
>
>
>
> relax repository checkout r19681
> svn://svn.gna.org/svn/relax/trunk
>
> Molecular dynamics by NMR data analysis
>
> Copyright (C) 2001-2006 Edward d'Auvergne
> Copyright (C) 2006-2013 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> pipe.create(pipe_name='para_centre', pipe_type='N-state',
> bundle=None)
>
> relax> structure.read_pdb(file='bax_C_1J7P_N_H_Ca',
> dir='C:\\WinPython27\\WinPython-64bit-2.7.4.1\\relax\\test_suite\\shared_data\\structures',
> read_mol=None, set_mol_name=None, read_model=None, set_model_num=None,
> alt_loc=None, merge=False)
>
> Internal relax PDB parser.
> Opening the file
> 'C:\\WinPython27\\WinPython-64bit-2.7.4.1\\relax\\test_suite\\shared_data\\structures\\bax_C_1J7P_N_H_Ca.pdb'
> for reading.
> Adding molecule 'bax_C_1J7P_N_H_Ca_mol1' to model None (from the original
> molecule number 1 of model None)
>
> relax> structure.load_spins(spin_id=None, mol_name_target=None,
> ave_pos=True)
> Adding the following spins to the relax data store.
>
> # mol_name res_num res_name spin_num spin_name
> bax_C_1J7P_N_H_Ca_mol1 82 GLU 1 N
> bax_C_1J7P_N_H_Ca_mol1 83 GLU 15 N
> bax_C_1J7P_N_H_Ca_mol1 83 GLU 24 H
> bax_C_1J7P_N_H_Ca_mol1 84 GLU 30 N
> bax_C_1J7P_N_H_Ca_mol1 84 GLU 39 H
> bax_C_1J7P_N_H_Ca_mol1 85 ILE 45 N
> bax_C_1J7P_N_H_Ca_mol1 85 ILE 53 H
> bax_C_1J7P_N_H_Ca_mol1 86 ARG 64 N
> bax_C_1J7P_N_H_Ca_mol1 86 ARG 75 H
> bax_C_1J7P_N_H_Ca_mol1 87 GLU 88 N
> bax_C_1J7P_N_H_Ca_mol1 87 GLU 97 H
> bax_C_1J7P_N_H_Ca_mol1 88 ALA 103 N
> bax_C_1J7P_N_H_Ca_mol1 88 ALA 108 H
> bax_C_1J7P_N_H_Ca_mol1 89 PHE 113 N
> bax_C_1J7P_N_H_Ca_mol1 89 PHE 124 H
> bax_C_1J7P_N_H_Ca_mol1 90 ARG 133 N
> bax_C_1J7P_N_H_Ca_mol1 90 ARG 144 H
> bax_C_1J7P_N_H_Ca_mol1 91 VAL 157 N
> bax_C_1J7P_N_H_Ca_mol1 91 VAL 164 H
> bax_C_1J7P_N_H_Ca_mol1 92 PHE 173 N
> bax_C_1J7P_N_H_Ca_mol1 92 PHE 184 H
> bax_C_1J7P_N_H_Ca_mol1 93 ASP 193 N
> bax_C_1J7P_N_H_Ca_mol1 93 ASP 201 H
> bax_C_1J7P_N_H_Ca_mol1 94 LYS 205 N
> bax_C_1J7P_N_H_Ca_mol1 94 LYS 214 H
> bax_C_1J7P_N_H_Ca_mol1 95 ASP 227 N
> bax_C_1J7P_N_H_Ca_mol1 95 ASP 235 H
> bax_C_1J7P_N_H_Ca_mol1 96 GLY 239 N
> bax_C_1J7P_N_H_Ca_mol1 96 GLY 243 H
> bax_C_1J7P_N_H_Ca_mol1 97 ASN 246 N
> bax_C_1J7P_N_H_Ca_mol1 97 ASN 254 H
> bax_C_1J7P_N_H_Ca_mol1 98 GLY 260 N
> bax_C_1J7P_N_H_Ca_mol1 98 GLY 264 H
> bax_C_1J7P_N_H_Ca_mol1 99 TYR 267 N
> bax_C_1J7P_N_H_Ca_mol1 99 TYR 278 H
> bax_C_1J7P_N_H_Ca_mol1 100 ILE 286 N
> bax_C_1J7P_N_H_Ca_mol1 100 ILE 294 H
> bax_C_1J7P_N_H_Ca_mol1 101 SER 305 N
> bax_C_1J7P_N_H_Ca_mol1 101 SER 311 H
> bax_C_1J7P_N_H_Ca_mol1 102 ALA 316 N
> bax_C_1J7P_N_H_Ca_mol1 102 ALA 321 H
> bax_C_1J7P_N_H_Ca_mol1 103 ALA 326 N
> bax_C_1J7P_N_H_Ca_mol1 103 ALA 331 H
> bax_C_1J7P_N_H_Ca_mol1 104 GLU 336 N
> bax_C_1J7P_N_H_Ca_mol1 104 GLU 345 H
> bax_C_1J7P_N_H_Ca_mol1 105 LEU 351 N
> bax_C_1J7P_N_H_Ca_mol1 105 LEU 359 H
> bax_C_1J7P_N_H_Ca_mol1 106 ARG 370 N
> bax_C_1J7P_N_H_Ca_mol1 106 ARG 381 H
> bax_C_1J7P_N_H_Ca_mol1 107 HIS 394 N
> bax_C_1J7P_N_H_Ca_mol1 107 HIS 404 H
> bax_C_1J7P_N_H_Ca_mol1 108 VAL 411 N
> bax_C_1J7P_N_H_Ca_mol1 108 VAL 418 H
> bax_C_1J7P_N_H_Ca_mol1 109 MET 427 N
> bax_C_1J7P_N_H_Ca_mol1 109 MET 435 H
> bax_C_1J7P_N_H_Ca_mol1 110 THR 444 N
> bax_C_1J7P_N_H_Ca_mol1 110 THR 451 H
> bax_C_1J7P_N_H_Ca_mol1 111 ASN 458 N
> bax_C_1J7P_N_H_Ca_mol1 111 ASN 466 H
> bax_C_1J7P_N_H_Ca_mol1 112 LEU 472 N
> bax_C_1J7P_N_H_Ca_mol1 112 LEU 480 H
> bax_C_1J7P_N_H_Ca_mol1 113 GLY 491 N
> bax_C_1J7P_N_H_Ca_mol1 113 GLY 495 H
> bax_C_1J7P_N_H_Ca_mol1 114 GLU 498 N
> bax_C_1J7P_N_H_Ca_mol1 114 GLU 507 H
> bax_C_1J7P_N_H_Ca_mol1 115 LYS 513 N
> bax_C_1J7P_N_H_Ca_mol1 115 LYS 522 H
> bax_C_1J7P_N_H_Ca_mol1 116 LEU 535 N
> bax_C_1J7P_N_H_Ca_mol1 116 LEU 543 H
> bax_C_1J7P_N_H_Ca_mol1 117 THR 554 N
> bax_C_1J7P_N_H_Ca_mol1 117 THR 561 H
> bax_C_1J7P_N_H_Ca_mol1 118 ASP 568 N
> bax_C_1J7P_N_H_Ca_mol1 118 ASP 576 H
> bax_C_1J7P_N_H_Ca_mol1 119 GLU 580 N
> bax_C_1J7P_N_H_Ca_mol1 119 GLU 589 H
> bax_C_1J7P_N_H_Ca_mol1 120 GLU 595 N
> bax_C_1J7P_N_H_Ca_mol1 120 GLU 604 H
> bax_C_1J7P_N_H_Ca_mol1 121 VAL 610 N
> bax_C_1J7P_N_H_Ca_mol1 121 VAL 617 H
> bax_C_1J7P_N_H_Ca_mol1 122 ASP 626 N
> bax_C_1J7P_N_H_Ca_mol1 122 ASP 634 H
> bax_C_1J7P_N_H_Ca_mol1 123 GLU 638 N
> bax_C_1J7P_N_H_Ca_mol1 123 GLU 647 H
> bax_C_1J7P_N_H_Ca_mol1 124 MET 653 N
> bax_C_1J7P_N_H_Ca_mol1 124 MET 661 H
> bax_C_1J7P_N_H_Ca_mol1 125 ILE 670 N
> bax_C_1J7P_N_H_Ca_mol1 125 ILE 678 H
> bax_C_1J7P_N_H_Ca_mol1 126 ARG 689 N
> bax_C_1J7P_N_H_Ca_mol1 126 ARG 700 H
> bax_C_1J7P_N_H_Ca_mol1 127 GLU 713 N
> bax_C_1J7P_N_H_Ca_mol1 127 GLU 722 H
> bax_C_1J7P_N_H_Ca_mol1 128 ALA 728 N
> bax_C_1J7P_N_H_Ca_mol1 128 ALA 733 H
> bax_C_1J7P_N_H_Ca_mol1 129 ASP 738 N
> bax_C_1J7P_N_H_Ca_mol1 129 ASP 746 H
> bax_C_1J7P_N_H_Ca_mol1 130 ILE 750 N
> bax_C_1J7P_N_H_Ca_mol1 130 ILE 758 H
> bax_C_1J7P_N_H_Ca_mol1 131 ASP 769 N
> bax_C_1J7P_N_H_Ca_mol1 131 ASP 777 H
> bax_C_1J7P_N_H_Ca_mol1 132 GLY 781 N
> bax_C_1J7P_N_H_Ca_mol1 132 GLY 785 H
> bax_C_1J7P_N_H_Ca_mol1 133 ASP 788 N
> bax_C_1J7P_N_H_Ca_mol1 133 ASP 796 H
> bax_C_1J7P_N_H_Ca_mol1 134 GLY 800 N
> bax_C_1J7P_N_H_Ca_mol1 134 GLY 804 H
> bax_C_1J7P_N_H_Ca_mol1 135 GLN 807 N
> bax_C_1J7P_N_H_Ca_mol1 135 GLN 816 H
> bax_C_1J7P_N_H_Ca_mol1 136 VAL 824 N
> bax_C_1J7P_N_H_Ca_mol1 136 VAL 831 H
> bax_C_1J7P_N_H_Ca_mol1 137 ASN 840 N
> bax_C_1J7P_N_H_Ca_mol1 137 ASN 848 H
> bax_C_1J7P_N_H_Ca_mol1 138 TYR 854 N
> bax_C_1J7P_N_H_Ca_mol1 138 TYR 865 H
> bax_C_1J7P_N_H_Ca_mol1 139 GLU 873 N
> bax_C_1J7P_N_H_Ca_mol1 139 GLU 882 H
> bax_C_1J7P_N_H_Ca_mol1 140 GLU 888 N
> bax_C_1J7P_N_H_Ca_mol1 140 GLU 897 H
> bax_C_1J7P_N_H_Ca_mol1 141 PHE 903 N
> bax_C_1J7P_N_H_Ca_mol1 141 PHE 914 H
> bax_C_1J7P_N_H_Ca_mol1 142 VAL 923 N
> bax_C_1J7P_N_H_Ca_mol1 142 VAL 930 H
> bax_C_1J7P_N_H_Ca_mol1 143 GLN 939 N
> bax_C_1J7P_N_H_Ca_mol1 143 GLN 948 H
> bax_C_1J7P_N_H_Ca_mol1 144 MET 956 N
> bax_C_1J7P_N_H_Ca_mol1 144 MET 964 H
> bax_C_1J7P_N_H_Ca_mol1 145 MET 973 N
> bax_C_1J7P_N_H_Ca_mol1 145 MET 981 H
> bax_C_1J7P_N_H_Ca_mol1 146 THR 990 N
> bax_C_1J7P_N_H_Ca_mol1 146 THR 997 H
> bax_C_1J7P_N_H_Ca_mol1 147 ALA 1004 N
> bax_C_1J7P_N_H_Ca_mol1 147 ALA 1009 H
> bax_C_1J7P_N_H_Ca_mol1 148 LYS 1014 N
> bax_C_1J7P_N_H_Ca_mol1 148 LYS 1022 H
> bax_C_1J7P_N_H_Ca_mol1 1000 CA 1036 CA
> bax_C_1J7P_N_H_Ca_mol1 1001 CA 1037 CA
>
> relax> dipole_pair.define(spin_id1='@N', spin_id2='@H', direct_bond=True)
> Magnetic dipole-dipole interactions are now defined for the following spins:
>
> # Spin_ID_1 Spin_ID_2
> '#bax_C_1J7P_N_H_Ca_mol1:83@N' '#bax_C_1J7P_N_H_Ca_mol1:83@H'
> '#bax_C_1J7P_N_H_Ca_mol1:84@N' '#bax_C_1J7P_N_H_Ca_mol1:84@H'
> '#bax_C_1J7P_N_H_Ca_mol1:85@N' '#bax_C_1J7P_N_H_Ca_mol1:85@H'
> '#bax_C_1J7P_N_H_Ca_mol1:86@N' '#bax_C_1J7P_N_H_Ca_mol1:86@H'
> '#bax_C_1J7P_N_H_Ca_mol1:87@N' '#bax_C_1J7P_N_H_Ca_mol1:87@H'
> '#bax_C_1J7P_N_H_Ca_mol1:88@N' '#bax_C_1J7P_N_H_Ca_mol1:88@H'
> '#bax_C_1J7P_N_H_Ca_mol1:89@N' '#bax_C_1J7P_N_H_Ca_mol1:89@H'
> '#bax_C_1J7P_N_H_Ca_mol1:90@N' '#bax_C_1J7P_N_H_Ca_mol1:90@H'
> '#bax_C_1J7P_N_H_Ca_mol1:91@N' '#bax_C_1J7P_N_H_Ca_mol1:91@H'
> '#bax_C_1J7P_N_H_Ca_mol1:92@N' '#bax_C_1J7P_N_H_Ca_mol1:92@H'
> '#bax_C_1J7P_N_H_Ca_mol1:93@N' '#bax_C_1J7P_N_H_Ca_mol1:93@H'
> '#bax_C_1J7P_N_H_Ca_mol1:94@N' '#bax_C_1J7P_N_H_Ca_mol1:94@H'
> '#bax_C_1J7P_N_H_Ca_mol1:95@N' '#bax_C_1J7P_N_H_Ca_mol1:95@H'
> '#bax_C_1J7P_N_H_Ca_mol1:96@N' '#bax_C_1J7P_N_H_Ca_mol1:96@H'
> '#bax_C_1J7P_N_H_Ca_mol1:97@N' '#bax_C_1J7P_N_H_Ca_mol1:97@H'
> '#bax_C_1J7P_N_H_Ca_mol1:98@N' '#bax_C_1J7P_N_H_Ca_mol1:98@H'
> '#bax_C_1J7P_N_H_Ca_mol1:99@N' '#bax_C_1J7P_N_H_Ca_mol1:99@H'
> '#bax_C_1J7P_N_H_Ca_mol1:100@N' '#bax_C_1J7P_N_H_Ca_mol1:100@H'
> '#bax_C_1J7P_N_H_Ca_mol1:101@N' '#bax_C_1J7P_N_H_Ca_mol1:101@H'
> '#bax_C_1J7P_N_H_Ca_mol1:102@N' '#bax_C_1J7P_N_H_Ca_mol1:102@H'
> '#bax_C_1J7P_N_H_Ca_mol1:103@N' '#bax_C_1J7P_N_H_Ca_mol1:103@H'
> '#bax_C_1J7P_N_H_Ca_mol1:104@N' '#bax_C_1J7P_N_H_Ca_mol1:104@H'
> '#bax_C_1J7P_N_H_Ca_mol1:105@N' '#bax_C_1J7P_N_H_Ca_mol1:105@H'
> '#bax_C_1J7P_N_H_Ca_mol1:106@N' '#bax_C_1J7P_N_H_Ca_mol1:106@H'
> '#bax_C_1J7P_N_H_Ca_mol1:107@N' '#bax_C_1J7P_N_H_Ca_mol1:107@H'
> '#bax_C_1J7P_N_H_Ca_mol1:108@N' '#bax_C_1J7P_N_H_Ca_mol1:108@H'
> '#bax_C_1J7P_N_H_Ca_mol1:109@N' '#bax_C_1J7P_N_H_Ca_mol1:109@H'
> '#bax_C_1J7P_N_H_Ca_mol1:110@N' '#bax_C_1J7P_N_H_Ca_mol1:110@H'
> '#bax_C_1J7P_N_H_Ca_mol1:111@N' '#bax_C_1J7P_N_H_Ca_mol1:111@H'
> '#bax_C_1J7P_N_H_Ca_mol1:112@N' '#bax_C_1J7P_N_H_Ca_mol1:112@H'
> '#bax_C_1J7P_N_H_Ca_mol1:113@N' '#bax_C_1J7P_N_H_Ca_mol1:113@H'
> '#bax_C_1J7P_N_H_Ca_mol1:114@N' '#bax_C_1J7P_N_H_Ca_mol1:114@H'
> '#bax_C_1J7P_N_H_Ca_mol1:115@N' '#bax_C_1J7P_N_H_Ca_mol1:115@H'
> '#bax_C_1J7P_N_H_Ca_mol1:116@N' '#bax_C_1J7P_N_H_Ca_mol1:116@H'
> '#bax_C_1J7P_N_H_Ca_mol1:117@N' '#bax_C_1J7P_N_H_Ca_mol1:117@H'
> '#bax_C_1J7P_N_H_Ca_mol1:118@N' '#bax_C_1J7P_N_H_Ca_mol1:118@H'
> '#bax_C_1J7P_N_H_Ca_mol1:119@N' '#bax_C_1J7P_N_H_Ca_mol1:119@H'
> '#bax_C_1J7P_N_H_Ca_mol1:120@N' '#bax_C_1J7P_N_H_Ca_mol1:120@H'
> '#bax_C_1J7P_N_H_Ca_mol1:121@N' '#bax_C_1J7P_N_H_Ca_mol1:121@H'
> '#bax_C_1J7P_N_H_Ca_mol1:122@N' '#bax_C_1J7P_N_H_Ca_mol1:122@H'
> '#bax_C_1J7P_N_H_Ca_mol1:123@N' '#bax_C_1J7P_N_H_Ca_mol1:123@H'
> '#bax_C_1J7P_N_H_Ca_mol1:124@N' '#bax_C_1J7P_N_H_Ca_mol1:124@H'
> '#bax_C_1J7P_N_H_Ca_mol1:125@N' '#bax_C_1J7P_N_H_Ca_mol1:125@H'
> '#bax_C_1J7P_N_H_Ca_mol1:126@N' '#bax_C_1J7P_N_H_Ca_mol1:126@H'
> '#bax_C_1J7P_N_H_Ca_mol1:127@N' '#bax_C_1J7P_N_H_Ca_mol1:127@H'
> '#bax_C_1J7P_N_H_Ca_mol1:128@N' '#bax_C_1J7P_N_H_Ca_mol1:128@H'
> '#bax_C_1J7P_N_H_Ca_mol1:129@N' '#bax_C_1J7P_N_H_Ca_mol1:129@H'
> '#bax_C_1J7P_N_H_Ca_mol1:130@N' '#bax_C_1J7P_N_H_Ca_mol1:130@H'
> '#bax_C_1J7P_N_H_Ca_mol1:131@N' '#bax_C_1J7P_N_H_Ca_mol1:131@H'
> '#bax_C_1J7P_N_H_Ca_mol1:132@N' '#bax_C_1J7P_N_H_Ca_mol1:132@H'
> '#bax_C_1J7P_N_H_Ca_mol1:133@N' '#bax_C_1J7P_N_H_Ca_mol1:133@H'
> '#bax_C_1J7P_N_H_Ca_mol1:134@N' '#bax_C_1J7P_N_H_Ca_mol1:134@H'
> '#bax_C_1J7P_N_H_Ca_mol1:135@N' '#bax_C_1J7P_N_H_Ca_mol1:135@H'
> '#bax_C_1J7P_N_H_Ca_mol1:136@N' '#bax_C_1J7P_N_H_Ca_mol1:136@H'
> '#bax_C_1J7P_N_H_Ca_mol1:137@N' '#bax_C_1J7P_N_H_Ca_mol1:137@H'
> '#bax_C_1J7P_N_H_Ca_mol1:138@N' '#bax_C_1J7P_N_H_Ca_mol1:138@H'
> '#bax_C_1J7P_N_H_Ca_mol1:139@N' '#bax_C_1J7P_N_H_Ca_mol1:139@H'
> '#bax_C_1J7P_N_H_Ca_mol1:140@N' '#bax_C_1J7P_N_H_Ca_mol1:140@H'
> '#bax_C_1J7P_N_H_Ca_mol1:141@N' '#bax_C_1J7P_N_H_Ca_mol1:141@H'
> '#bax_C_1J7P_N_H_Ca_mol1:142@N' '#bax_C_1J7P_N_H_Ca_mol1:142@H'
> '#bax_C_1J7P_N_H_Ca_mol1:143@N' '#bax_C_1J7P_N_H_Ca_mol1:143@H'
> '#bax_C_1J7P_N_H_Ca_mol1:144@N' '#bax_C_1J7P_N_H_Ca_mol1:144@H'
> '#bax_C_1J7P_N_H_Ca_mol1:145@N' '#bax_C_1J7P_N_H_Ca_mol1:145@H'
> '#bax_C_1J7P_N_H_Ca_mol1:146@N' '#bax_C_1J7P_N_H_Ca_mol1:146@H'
> '#bax_C_1J7P_N_H_Ca_mol1:147@N' '#bax_C_1J7P_N_H_Ca_mol1:147@H'
> '#bax_C_1J7P_N_H_Ca_mol1:148@N' '#bax_C_1J7P_N_H_Ca_mol1:148@H'
>
> relax> dipole_pair.set_dist(spin_id1='@N', spin_id2='@H',
> ave_dist=1.041e-10, unit='meter')
> The following averaged distances have been set:
>
> # Spin_ID_1 Spin_ID_2
> Ave_distance(meters)
> '#bax_C_1J7P_N_H_Ca_mol1:83@N' '#bax_C_1J7P_N_H_Ca_mol1:83@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:84@N' '#bax_C_1J7P_N_H_Ca_mol1:84@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:85@N' '#bax_C_1J7P_N_H_Ca_mol1:85@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:86@N' '#bax_C_1J7P_N_H_Ca_mol1:86@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:87@N' '#bax_C_1J7P_N_H_Ca_mol1:87@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:88@N' '#bax_C_1J7P_N_H_Ca_mol1:88@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:89@N' '#bax_C_1J7P_N_H_Ca_mol1:89@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:90@N' '#bax_C_1J7P_N_H_Ca_mol1:90@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:91@N' '#bax_C_1J7P_N_H_Ca_mol1:91@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:92@N' '#bax_C_1J7P_N_H_Ca_mol1:92@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:93@N' '#bax_C_1J7P_N_H_Ca_mol1:93@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:94@N' '#bax_C_1J7P_N_H_Ca_mol1:94@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:95@N' '#bax_C_1J7P_N_H_Ca_mol1:95@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:96@N' '#bax_C_1J7P_N_H_Ca_mol1:96@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:97@N' '#bax_C_1J7P_N_H_Ca_mol1:97@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:98@N' '#bax_C_1J7P_N_H_Ca_mol1:98@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:99@N' '#bax_C_1J7P_N_H_Ca_mol1:99@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:100@N' '#bax_C_1J7P_N_H_Ca_mol1:100@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:101@N' '#bax_C_1J7P_N_H_Ca_mol1:101@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:102@N' '#bax_C_1J7P_N_H_Ca_mol1:102@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:103@N' '#bax_C_1J7P_N_H_Ca_mol1:103@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:104@N' '#bax_C_1J7P_N_H_Ca_mol1:104@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:105@N' '#bax_C_1J7P_N_H_Ca_mol1:105@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:106@N' '#bax_C_1J7P_N_H_Ca_mol1:106@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:107@N' '#bax_C_1J7P_N_H_Ca_mol1:107@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:108@N' '#bax_C_1J7P_N_H_Ca_mol1:108@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:109@N' '#bax_C_1J7P_N_H_Ca_mol1:109@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:110@N' '#bax_C_1J7P_N_H_Ca_mol1:110@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:111@N' '#bax_C_1J7P_N_H_Ca_mol1:111@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:112@N' '#bax_C_1J7P_N_H_Ca_mol1:112@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:113@N' '#bax_C_1J7P_N_H_Ca_mol1:113@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:114@N' '#bax_C_1J7P_N_H_Ca_mol1:114@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:115@N' '#bax_C_1J7P_N_H_Ca_mol1:115@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:116@N' '#bax_C_1J7P_N_H_Ca_mol1:116@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:117@N' '#bax_C_1J7P_N_H_Ca_mol1:117@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:118@N' '#bax_C_1J7P_N_H_Ca_mol1:118@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:119@N' '#bax_C_1J7P_N_H_Ca_mol1:119@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:120@N' '#bax_C_1J7P_N_H_Ca_mol1:120@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:121@N' '#bax_C_1J7P_N_H_Ca_mol1:121@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:122@N' '#bax_C_1J7P_N_H_Ca_mol1:122@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:123@N' '#bax_C_1J7P_N_H_Ca_mol1:123@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:124@N' '#bax_C_1J7P_N_H_Ca_mol1:124@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:125@N' '#bax_C_1J7P_N_H_Ca_mol1:125@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:126@N' '#bax_C_1J7P_N_H_Ca_mol1:126@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:127@N' '#bax_C_1J7P_N_H_Ca_mol1:127@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:128@N' '#bax_C_1J7P_N_H_Ca_mol1:128@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:129@N' '#bax_C_1J7P_N_H_Ca_mol1:129@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:130@N' '#bax_C_1J7P_N_H_Ca_mol1:130@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:131@N' '#bax_C_1J7P_N_H_Ca_mol1:131@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:132@N' '#bax_C_1J7P_N_H_Ca_mol1:132@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:133@N' '#bax_C_1J7P_N_H_Ca_mol1:133@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:134@N' '#bax_C_1J7P_N_H_Ca_mol1:134@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:135@N' '#bax_C_1J7P_N_H_Ca_mol1:135@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:136@N' '#bax_C_1J7P_N_H_Ca_mol1:136@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:137@N' '#bax_C_1J7P_N_H_Ca_mol1:137@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:138@N' '#bax_C_1J7P_N_H_Ca_mol1:138@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:139@N' '#bax_C_1J7P_N_H_Ca_mol1:139@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:140@N' '#bax_C_1J7P_N_H_Ca_mol1:140@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:141@N' '#bax_C_1J7P_N_H_Ca_mol1:141@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:142@N' '#bax_C_1J7P_N_H_Ca_mol1:142@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:143@N' '#bax_C_1J7P_N_H_Ca_mol1:143@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:144@N' '#bax_C_1J7P_N_H_Ca_mol1:144@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:145@N' '#bax_C_1J7P_N_H_Ca_mol1:145@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:146@N' '#bax_C_1J7P_N_H_Ca_mol1:146@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:147@N' '#bax_C_1J7P_N_H_Ca_mol1:147@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:148@N' '#bax_C_1J7P_N_H_Ca_mol1:148@H'
> 1.041e-10
>
> relax> dipole_pair.unit_vectors(ave=False)
> No averaging of the vectors.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:83@N' and '#bax_C_1J7P_N_H_Ca_mol1:83@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:84@N' and '#bax_C_1J7P_N_H_Ca_mol1:84@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:85@N' and '#bax_C_1J7P_N_H_Ca_mol1:85@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:86@N' and '#bax_C_1J7P_N_H_Ca_mol1:86@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:87@N' and '#bax_C_1J7P_N_H_Ca_mol1:87@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:88@N' and '#bax_C_1J7P_N_H_Ca_mol1:88@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:89@N' and '#bax_C_1J7P_N_H_Ca_mol1:89@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:90@N' and '#bax_C_1J7P_N_H_Ca_mol1:90@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:91@N' and '#bax_C_1J7P_N_H_Ca_mol1:91@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:92@N' and '#bax_C_1J7P_N_H_Ca_mol1:92@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:93@N' and '#bax_C_1J7P_N_H_Ca_mol1:93@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:94@N' and '#bax_C_1J7P_N_H_Ca_mol1:94@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:95@N' and '#bax_C_1J7P_N_H_Ca_mol1:95@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:96@N' and '#bax_C_1J7P_N_H_Ca_mol1:96@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:97@N' and '#bax_C_1J7P_N_H_Ca_mol1:97@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:98@N' and '#bax_C_1J7P_N_H_Ca_mol1:98@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:99@N' and '#bax_C_1J7P_N_H_Ca_mol1:99@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:100@N' and '#bax_C_1J7P_N_H_Ca_mol1:100@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:101@N' and '#bax_C_1J7P_N_H_Ca_mol1:101@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:102@N' and '#bax_C_1J7P_N_H_Ca_mol1:102@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:103@N' and '#bax_C_1J7P_N_H_Ca_mol1:103@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:104@N' and '#bax_C_1J7P_N_H_Ca_mol1:104@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:105@N' and '#bax_C_1J7P_N_H_Ca_mol1:105@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:106@N' and '#bax_C_1J7P_N_H_Ca_mol1:106@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:107@N' and '#bax_C_1J7P_N_H_Ca_mol1:107@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:108@N' and '#bax_C_1J7P_N_H_Ca_mol1:108@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:109@N' and '#bax_C_1J7P_N_H_Ca_mol1:109@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:110@N' and '#bax_C_1J7P_N_H_Ca_mol1:110@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:111@N' and '#bax_C_1J7P_N_H_Ca_mol1:111@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:112@N' and '#bax_C_1J7P_N_H_Ca_mol1:112@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:113@N' and '#bax_C_1J7P_N_H_Ca_mol1:113@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:114@N' and '#bax_C_1J7P_N_H_Ca_mol1:114@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:115@N' and '#bax_C_1J7P_N_H_Ca_mol1:115@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:116@N' and '#bax_C_1J7P_N_H_Ca_mol1:116@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:117@N' and '#bax_C_1J7P_N_H_Ca_mol1:117@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:118@N' and '#bax_C_1J7P_N_H_Ca_mol1:118@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:119@N' and '#bax_C_1J7P_N_H_Ca_mol1:119@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:120@N' and '#bax_C_1J7P_N_H_Ca_mol1:120@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:121@N' and '#bax_C_1J7P_N_H_Ca_mol1:121@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:122@N' and '#bax_C_1J7P_N_H_Ca_mol1:122@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:123@N' and '#bax_C_1J7P_N_H_Ca_mol1:123@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:124@N' and '#bax_C_1J7P_N_H_Ca_mol1:124@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:125@N' and '#bax_C_1J7P_N_H_Ca_mol1:125@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:126@N' and '#bax_C_1J7P_N_H_Ca_mol1:126@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:127@N' and '#bax_C_1J7P_N_H_Ca_mol1:127@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:128@N' and '#bax_C_1J7P_N_H_Ca_mol1:128@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:129@N' and '#bax_C_1J7P_N_H_Ca_mol1:129@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:130@N' and '#bax_C_1J7P_N_H_Ca_mol1:130@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:131@N' and '#bax_C_1J7P_N_H_Ca_mol1:131@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:132@N' and '#bax_C_1J7P_N_H_Ca_mol1:132@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:133@N' and '#bax_C_1J7P_N_H_Ca_mol1:133@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:134@N' and '#bax_C_1J7P_N_H_Ca_mol1:134@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:135@N' and '#bax_C_1J7P_N_H_Ca_mol1:135@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:136@N' and '#bax_C_1J7P_N_H_Ca_mol1:136@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:137@N' and '#bax_C_1J7P_N_H_Ca_mol1:137@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:138@N' and '#bax_C_1J7P_N_H_Ca_mol1:138@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:139@N' and '#bax_C_1J7P_N_H_Ca_mol1:139@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:140@N' and '#bax_C_1J7P_N_H_Ca_mol1:140@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:141@N' and '#bax_C_1J7P_N_H_Ca_mol1:141@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:142@N' and '#bax_C_1J7P_N_H_Ca_mol1:142@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:143@N' and '#bax_C_1J7P_N_H_Ca_mol1:143@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:144@N' and '#bax_C_1J7P_N_H_Ca_mol1:144@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:145@N' and '#bax_C_1J7P_N_H_Ca_mol1:145@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:146@N' and '#bax_C_1J7P_N_H_Ca_mol1:146@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:147@N' and '#bax_C_1J7P_N_H_Ca_mol1:147@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:148@N' and '#bax_C_1J7P_N_H_Ca_mol1:148@H'.
>
> relax> spin.isotope(isotope='15N', spin_id='@N', force=False)
>
> relax> spin.isotope(isotope='1H', spin_id='@H', force=False)
>
> relax> deselect.spin(spin_id=None, boolean='AND', change_all=False)
>
> relax> select.spin(spin_id=':83', boolean='OR', change_all=False)
>
> relax> select.spin(spin_id=':84', boolean='OR', change_all=False)
>
> relax> select.spin(spin_id=':85', boolean='OR', change_all=False)
>
> relax> select.spin(spin_id=':111', boolean='OR', change_all=False)
>
> relax> select.spin(spin_id=':130', boolean='OR', change_all=False)
>
> relax> select.spin(spin_id=':131', boolean='OR', change_all=False)
>
> relax> select.spin(spin_id=':132', boolean='OR', change_all=False)
>
> relax> select.spin(spin_id=':148', boolean='OR', change_all=False)
>
> relax> deselect.interatom(spin_id1=None, spin_id2=None, boolean='AND',
> change_all=False)
>
> relax> select.interatom(spin_id1=':83', spin_id2=None, boolean='OR',
> change_all=False)
>
> relax> select.interatom(spin_id1=':84', spin_id2=None, boolean='OR',
> change_all=False)
>
> relax> select.interatom(spin_id1=':85', spin_id2=None, boolean='OR',
> change_all=False)
>
> relax> select.interatom(spin_id1=':111', spin_id2=None, boolean='OR',
> change_all=False)
>
> relax> select.interatom(spin_id1=':130', spin_id2=None, boolean='OR',
> change_all=False)
>
> relax> select.interatom(spin_id1=':131', spin_id2=None, boolean='OR',
> change_all=False)
>
> relax> select.interatom(spin_id1=':132', spin_id2=None, boolean='OR',
> change_all=False)
>
> relax> select.interatom(spin_id1=':148', spin_id2=None, boolean='OR',
> change_all=False)
>
> relax> rdc.read(align_id='synth', file='synth_rdc',
> dir='C:\\WinPython27\\WinPython-64bit-2.7.4.1\\relax\\test_suite\\shared_data\\align_data\\CaM',
> data_type='D', spin_id1_col=1, spin_id2_col=2, data_col=3, error_col=None,
> sep=None, neg_g_corr=False, absolute=False)
> Opening the file
> 'C:\\WinPython27\\WinPython-64bit-2.7.4.1\\relax\\test_suite\\shared_data\\align_data\\CaM\\synth_rdc'
> for reading.
> The following RDCs have been loaded into the relax data store:
>
> # Spin_ID1 Spin_ID2 Value Error
> :83@N :83@H 5.596333424750000 None
> :84@N :84@H 13.313579407690000 None
> :85@N :85@H 7.038269721300000 None
> :111@N :111@H -3.392863280730000 None
> :112@N :112@H -2.091180602890000 None
> :113@N :113@H 11.443149506650000 None
> :114@N :114@H -9.063517066950000 None
> :115@N :115@H 2.337138068720000 None
> :116@N :116@H -5.814325100920000 None
> :117@N :117@H 13.102121284190000 None
> :118@N :118@H 2.528450643350000 None
> :119@N :119@H -4.705283759380000 None
> :120@N :120@H 4.079654803400000 None
> :121@N :121@H 6.280304448280000 None
> :122@N :122@H -4.691797571060000 None
> :123@N :123@H -2.342162017980000 None
> :124@N :124@H 3.895671051010000 None
> :126@N :126@H -5.514275130070000 None
> :127@N :127@H 0.721843222020000 None
> :128@N :128@H 3.815028903580000 None
> :130@N :130@H -10.883542539470000 None
> :131@N :131@H -1.661519887170000 None
> :132@N :132@H 4.299303979840000 None
> :143@N :143@H 4.469504476500000 None
> :144@N :144@H 6.997420771880000 None
> :145@N :145@H -2.278795062760000 None
> :146@N :146@H 3.643032887090000 None
> :147@N :147@H 6.839454302550000 None
> :148@N :148@H -3.195853347820000 None
>
> relax> pcs.read(align_id='synth', file='synth_pcs',
> dir='C:\\WinPython27\\WinPython-64bit-2.7.4.1\\relax\\test_suite\\shared_data\\align_data\\CaM',
> spin_id_col=None, mol_name_col=1, res_num_col=2, res_name_col=3,
> spin_num_col=4, spin_name_col=5, data_col=6, error_col=None, sep=None,
> spin_id=None)
> Opening the file
> 'C:\\WinPython27\\WinPython-64bit-2.7.4.1\\relax\\test_suite\\shared_data\\align_data\\CaM\\synth_pcs'
> for reading.
> # mol_name res_num res_name spin_num spin_name
> PCSs PCS_error
> bax_C_1J7P_N_H_Ca_mol1 82 GLU 1 N
> 1.0261275236 None
> bax_C_1J7P_N_H_Ca_mol1 83 GLU 15 N
> 0.75832284646 None
> bax_C_1J7P_N_H_Ca_mol1 83 GLU 24 H
> 0.65377417467 None
> bax_C_1J7P_N_H_Ca_mol1 84 GLU 30 N
> 0.88410306916 None
> bax_C_1J7P_N_H_Ca_mol1 84 GLU 39 H
> 0.83665620282 None
> bax_C_1J7P_N_H_Ca_mol1 85 ILE 45 N
> 1.887881182 None
> bax_C_1J7P_N_H_Ca_mol1 85 ILE 53 H
> 1.6564530832 None
> bax_C_1J7P_N_H_Ca_mol1 86 ARG 75 H
> 1.8489841033 None
> bax_C_1J7P_N_H_Ca_mol1 111 ASN 458 N
> -1.1143070855 None
> bax_C_1J7P_N_H_Ca_mol1 112 LEU 472 N
> -0.52863087918 None
> bax_C_1J7P_N_H_Ca_mol1 112 LEU 480 H
> -0.67600660991 None
> bax_C_1J7P_N_H_Ca_mol1 113 GLY 491 N
> -0.36996952054 None
> bax_C_1J7P_N_H_Ca_mol1 113 GLY 495 H
> -0.50720205688 None
> bax_C_1J7P_N_H_Ca_mol1 114 GLU 498 N
> -0.39889489474 None
> bax_C_1J7P_N_H_Ca_mol1 114 GLU 507 H
> -0.41237130008 None
> bax_C_1J7P_N_H_Ca_mol1 115 LYS 513 N
> -0.71313422816 None
> bax_C_1J7P_N_H_Ca_mol1 115 LYS 522 H
> -0.58642013802 None
> bax_C_1J7P_N_H_Ca_mol1 116 LEU 535 N
> -1.2160818959 None
> bax_C_1J7P_N_H_Ca_mol1 116 LEU 543 H
> -1.3990341569 None
> bax_C_1J7P_N_H_Ca_mol1 117 THR 554 N
> -1.4084215541 None
> bax_C_1J7P_N_H_Ca_mol1 117 THR 561 H
> -1.2007391713 None
> bax_C_1J7P_N_H_Ca_mol1 118 ASP 568 N
> -2.1392542193 None
> bax_C_1J7P_N_H_Ca_mol1 118 ASP 576 H
> -2.0165726596 None
> bax_C_1J7P_N_H_Ca_mol1 119 GLU 580 N
> -1.7623442985 None
> bax_C_1J7P_N_H_Ca_mol1 119 GLU 589 H
> -1.6437792517 None
> bax_C_1J7P_N_H_Ca_mol1 120 GLU 595 N
> -1.2415832517 None
> bax_C_1J7P_N_H_Ca_mol1 120 GLU 604 H
> -1.3008765368 None
> bax_C_1J7P_N_H_Ca_mol1 121 VAL 610 N
> -1.5872391105 None
> bax_C_1J7P_N_H_Ca_mol1 121 VAL 617 H
> -1.8060331465 None
> bax_C_1J7P_N_H_Ca_mol1 122 ASP 626 N
> -1.9063640494 None
> bax_C_1J7P_N_H_Ca_mol1 122 ASP 634 H
> -1.9817787999 None
> bax_C_1J7P_N_H_Ca_mol1 123 GLU 638 N
> -0.85264936663 None
> bax_C_1J7P_N_H_Ca_mol1 123 GLU 647 H
> -0.98332177588 None
> bax_C_1J7P_N_H_Ca_mol1 124 MET 653 N
> -0.13370651687 None
> bax_C_1J7P_N_H_Ca_mol1 124 MET 661 H
> -0.41762890604 None
> bax_C_1J7P_N_H_Ca_mol1 126 ARG 689 N
> -0.038212181921 None
> bax_C_1J7P_N_H_Ca_mol1 126 ARG 700 H
> -0.37986098085 None
> bax_C_1J7P_N_H_Ca_mol1 127 GLU 713 N
> 0.63582157322 None
> bax_C_1J7P_N_H_Ca_mol1 127 GLU 722 H
> 0.48346482178 None
> bax_C_1J7P_N_H_Ca_mol1 128 ALA 728 N
> 1.7566240094 None
> bax_C_1J7P_N_H_Ca_mol1 128 ALA 733 H
> 1.5694652222 None
> bax_C_1J7P_N_H_Ca_mol1 130 ILE 750 N
> 1.9914499872 None
> bax_C_1J7P_N_H_Ca_mol1 130 ILE 758 H
> 2.5316890107 None
> bax_C_1J7P_N_H_Ca_mol1 131 ASP 769 N
> 1.4559940851 None
> bax_C_1J7P_N_H_Ca_mol1 131 ASP 777 H
> 1.8661428328 None
> bax_C_1J7P_N_H_Ca_mol1 132 GLY 781 N
> 0.65003087965 None
> bax_C_1J7P_N_H_Ca_mol1 132 GLY 785 H
> 0.91690449156 None
> bax_C_1J7P_N_H_Ca_mol1 143 GLN 939 N
> 3.2096229388 None
> bax_C_1J7P_N_H_Ca_mol1 143 GLN 948 H
> 3.5547526651 None
> bax_C_1J7P_N_H_Ca_mol1 144 MET 956 N
> 3.0579308183 None
> bax_C_1J7P_N_H_Ca_mol1 144 MET 964 H
> 3.5933428117 None
> bax_C_1J7P_N_H_Ca_mol1 145 MET 973 N
> 2.9062016872 None
> bax_C_1J7P_N_H_Ca_mol1 145 MET 981 H
> 3.3750576279 None
> bax_C_1J7P_N_H_Ca_mol1 146 THR 990 N
> 2.1848555929 None
> bax_C_1J7P_N_H_Ca_mol1 146 THR 997 H
> 2.4769802024 None
> bax_C_1J7P_N_H_Ca_mol1 147 ALA 1004 N
> 1.6466129291 None
> bax_C_1J7P_N_H_Ca_mol1 147 ALA 1009 H
> 1.7719619979 None
> bax_C_1J7P_N_H_Ca_mol1 148 LYS 1014 N
> 1.1373876736 None
> bax_C_1J7P_N_H_Ca_mol1 148 LYS 1022 H
> 1.2182451528 None
>
> relax> temperature(id='synth', temp=303)
>
> relax> frq.set(id='synth', frq=600000000.0, units='Hz')
>
> relax> n_state_model.select_model(model='fixed')
>
> relax> paramag.centre(pos=[32, -19, 28], atom_id=None, pipe=None,
> verbosity=1, fix=False, ave_pos=True, force=False)
> The paramagnetic centre position will be optimised.
> Paramagnetic centres located at:
>
> Average paramagnetic centre located at:
> [ 32.000, -19.000, 28.000]
>
> Using the average paramagnetic position.
>
> relax> minimise(min_algor='simplex', line_search=None, hessian_mod=None,
> hessian_type=None, func_tol=1e-25, grad_tol=None, max_iter=500,
> constraints=False, scaling=True, verbosity=1)
>
> Simplex minimisation
> ~~~~~~~~~~~~~~~~~~~~
>
> k: 0 xk: [ -0.0001756305, 0.00029242185, -0.000253196,
> 0.000280272, -0.0001431835, 0.32, -0.19,
> 0.28] fk: 301.668474712
> k: 100 xk: [-0.0001789639678, 0.0002852094226, -0.000249316515,
> 0.0002792808075, -0.0001425528677, 0.3246063409, -0.191505204,
> 0.2788052637] fk: 0.372783154266
> k: 200 xk: [-0.0001777500295, 0.0002806747098, -0.0002539048567,
> 0.0002815301273, -0.0001423162123, 0.3254575284, -0.1912782846,
> 0.2783321323] fk: 0.128935858709
> k: 300 xk: [-0.0001776720208, 0.0002787144774, -0.0002531336544,
> 0.000281061882, -0.0001440425241, 0.32547276, -0.1912998547,
> 0.2780946534] fk: 0.0132423523047
> k: 400 xk: [-0.0001772913309, 0.0002788363888, -0.0002524440244,
> 0.000281070228, -0.0001436500388, 0.3254248303, -0.1912446554,
> 0.2780430458] fk: 0.00863256157154
>
> Parameter values: [-0.0001768883874979354, 0.00027879041084436548,
> -0.00025201774907489933, 0.00028099354834758457, -0.00014334277154027213,
> 0.32539846319561427, -0.19122516208922535, 0.27794169939373681]
> Function value: 0.0046551401273271275
> Iterations: 500
> Function calls: 759
> Gradient calls: 0
> Hessian calls: 0
> Warning: Maximum number of iterations reached
>
>
> relax> rdc.set_errors(align_id=None, spin_id1=None, spin_id2=None, sd=1.0)
>
> relax> pcs.set_errors(align_id=None, spin_id=None, sd=0.1)
>
> relax> monte_carlo.setup(number=3)
>
> relax> monte_carlo.create_data(method='back_calc')
>
> relax> monte_carlo.initial_values()
>
> relax> minimise(min_algor='simplex', line_search=None, hessian_mod=None,
> hessian_type=None, func_tol=1e-25, grad_tol=None, max_iter=500,
> constraints=False, scaling=True, verbosity=1)
> Simulation 1
> Simulation 2
> Simulation 3
>
> relax> monte_carlo.error_analysis()
>
> relax> results.write(file='devnull', dir='pipe_name', compress_type=1,
> force=True)
> Opening the null device file for writing.
> Traceback (most recent call last):
> File
> "C:\WinPython27\WinPython-64bit-2.7.4.1\relax\test_suite\system_tests\n_state_model.py",
> line 778, in test_paramag_centre_fit
> self.script_exec(status.install_path +
> sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'n_state_model'+sep+'paramag_centre_fit.py')
> File
> "C:\WinPython27\WinPython-64bit-2.7.4.1\relax\test_suite\system_tests\base_classes.py",
> line 65, in script_exec
> self.interpreter.run(script_file=script)
> File "C:\WinPython27\WinPython-64bit-2.7.4.1\relax\prompt\interpreter.py",
> line 278, in run
> return run_script(intro=self.__intro_string, local=locals(),
> script_file=script_file, quit=self.__quit_flag,
> show_script=self.__show_script, raise_relax_error=self.__raise_relax_error)
> File "C:\WinPython27\WinPython-64bit-2.7.4.1\relax\prompt\interpreter.py",
> line 576, in run_script
> return console.interact(intro, local, script_file, quit,
> show_script=show_script, raise_relax_error=raise_relax_error)
> File "C:\WinPython27\WinPython-64bit-2.7.4.1\relax\prompt\interpreter.py",
> line 468, in interact_script
> exec_script(script_file, local)
> File "C:\WinPython27\WinPython-64bit-2.7.4.1\relax\prompt\interpreter.py",
> line 341, in exec_script
> runpy.run_module(module, globals)
> File
> "C:\WinPython27\WinPython-64bit-2.7.4.1\python-2.7.4.amd64\lib\runpy.py",
> line 180, in run_module
> fname, loader, pkg_name)
> File
> "C:\WinPython27\WinPython-64bit-2.7.4.1\python-2.7.4.amd64\lib\runpy.py",
> line 72, in _run_code
> exec code in run_globals
> File
> "C:\WinPython27\WinPython-64bit-2.7.4.1\relax\test_suite\system_tests\scripts\n_state_model\paramag_centre_fit.py",
> line 121, in <module>
> print("A:\n" % cdp.align_tensors[0])
> TypeError: not all arguments converted during string formatting
>
> ======================================================================
> FAIL: test_opt_constr_cd_mt_S2_0_970_te_2048_Rex_0_149
> (test_suite.system_tests.model_free.Mf)
> Constrained coordinate descent opt, More and Thuente line search {S2=0.970,
> te=2048, Rex=0.149}
> ----------------------------------------------------------------------
>
> relax> pipe.create(pipe_name='mf', pipe_type='mf', bundle=None)
>
>
>
> relax repository checkout r19681
> svn://svn.gna.org/svn/relax/trunk
>
> Molecular dynamics by NMR data analysis
>
> Copyright (C) 2001-2006 Edward d'Auvergne
> Copyright (C) 2006-2013 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> sequence.read(file='noe.500.out',
> dir='C:\\WinPython27\\WinPython-64bit-2.7.4.1\\relax\\test_suite\\shared_data\\model_free\\S2_0.970_te_2048_Rex_0.149',
> spin_id_col=None, mol_name_col=None, res_num_col=1, res_name_col=2,
> spin_num_col=None, spin_name_col=None, sep=None, spin_id=None)
> Opening the file
> 'C:\\WinPython27\\WinPython-64bit-2.7.4.1\\relax\\test_suite\\shared_data\\model_free\\S2_0.970_te_2048_Rex_0.149\\noe.500.out'
> for reading.
> # mol_name res_num res_name spin_num spin_name
> None 1 GLY None None
> None 2 ALA None None
>
> relax> relax_data.read(ri_id='R1_600', ri_type='R1', frq=600000000.0,
> file='r1.600.out',
> dir='C:\\WinPython27\\WinPython-64bit-2.7.4.1\\relax\\test_suite\\shared_data\\model_free\\S2_0.970_te_2048_Rex_0.149',
> spin_id_col=None, mol_name_col=None, res_num_col=1, res_name_col=2,
> spin_num_col=None, spin_name_col=None, data_col=3, error_col=4, sep=None,
> spin_id=None)
> RelaxWarning: The precise spectrometer frequency should be suppled, a value
> such as 500000000 or 5e8 for a 500 MHz machine is not acceptable. Please
> see the 'sfrq' parameter in the Varian procpar file or the 'SFO1' parameter
> in the Bruker acqus file.
> Opening the file
> 'C:\\WinPython27\\WinPython-64bit-2.7.4.1\\relax\\test_suite\\shared_data\\model_free\\S2_0.970_te_2048_Rex_0.149\\r1.600.out'
> for reading.
> RelaxWarning: The sequence data in the line ['1', 'GLY'] is invalid, the
> data is missing.
>
> The following 600.0 MHz R1 relaxation data with the ID 'R1_600' has been
> loaded into the relax data store:
>
> # Spin_ID Value Error
> :2 1.3874977659397683 0.027749955318795365
>
> relax> relax_data.read(ri_id='R2_600', ri_type='R2', frq=600000000.0,
> file='r2.600.out',
> dir='C:\\WinPython27\\WinPython-64bit-2.7.4.1\\relax\\test_suite\\shared_data\\model_free\\S2_0.970_te_2048_Rex_0.149',
> spin_id_col=None, mol_name_col=None, res_num_col=1, res_name_col=2,
> spin_num_col=None, spin_name_col=None, data_col=3, error_col=4, sep=None,
> spin_id=None)
> RelaxWarning: The precise spectrometer frequency should be suppled, a value
> such as 500000000 or 5e8 for a 500 MHz machine is not acceptable. Please
> see the 'sfrq' parameter in the Varian procpar file or the 'SFO1' parameter
> in the Bruker acqus file.
> Opening the file
> 'C:\\WinPython27\\WinPython-64bit-2.7.4.1\\relax\\test_suite\\shared_data\\model_free\\S2_0.970_te_2048_Rex_0.149\\r2.600.out'
> for reading.
> RelaxWarning: The sequence data in the line ['1', 'GLY'] is invalid, the
> data is missing.
>
> The following 600.0 MHz R2 relaxation data with the ID 'R2_600' has been
> loaded into the relax data store:
>
> # Spin_ID Value Error
> :2 14.239506503694924 0.2847901300738985
>
> relax> relax_data.read(ri_id='NOE_600', ri_type='NOE', frq=600000000.0,
> file='noe.600.out',
> dir='C:\\WinPython27\\WinPython-64bit-2.7.4.1\\relax\\test_suite\\shared_data\\model_free\\S2_0.970_te_2048_Rex_0.149',
> spin_id_col=None, mol_name_col=None, res_num_col=1, res_name_col=2,
> spin_num_col=None, spin_name_col=None, data_col=3, error_col=4, sep=None,
> spin_id=None)
> RelaxWarning: The precise spectrometer frequency should be suppled, a value
> such as 500000000 or 5e8 for a 500 MHz machine is not acceptable. Please
> see the 'sfrq' parameter in the Varian procpar file or the 'SFO1' parameter
> in the Bruker acqus file.
> Opening the file
> 'C:\\WinPython27\\WinPython-64bit-2.7.4.1\\relax\\test_suite\\shared_data\\model_free\\S2_0.970_te_2048_Rex_0.149\\noe.600.out'
> for reading.
> RelaxWarning: The sequence data in the line ['1', 'GLY'] is invalid, the
> data is missing.
>
> The following 600.0 MHz NOE relaxation data with the ID 'NOE_600' has been
> loaded into the relax data store:
>
> # Spin_ID Value Error
> :2 0.8040889232749963 0.04
>
> relax> relax_data.read(ri_id='R1_500', ri_type='R1', frq=500000000.0,
> file='r1.500.out',
> dir='C:\\WinPython27\\WinPython-64bit-2.7.4.1\\relax\\test_suite\\shared_data\\model_free\\S2_0.970_te_2048_Rex_0.149',
> spin_id_col=None, mol_name_col=None, res_num_col=1, res_name_col=2,
> spin_num_col=None, spin_name_col=None, data_col=3, error_col=4, sep=None,
> spin_id=None)
> RelaxWarning: The precise spectrometer frequency should be suppled, a value
> such as 500000000 or 5e8 for a 500 MHz machine is not acceptable. Please
> see the 'sfrq' parameter in the Varian procpar file or the 'SFO1' parameter
> in the Bruker acqus file.
> Opening the file
> 'C:\\WinPython27\\WinPython-64bit-2.7.4.1\\relax\\test_suite\\shared_data\\model_free\\S2_0.970_te_2048_Rex_0.149\\r1.500.out'
> for reading.
> RelaxWarning: The sequence data in the line ['1', 'GLY'] is invalid, the
> data is missing.
>
> The following 500.0 MHz R1 relaxation data with the ID 'R1_500' has been
> loaded into the relax data store:
>
> # Spin_ID Value Error
> :2 1.7836568628249123 0.03567313725649825
>
> relax> relax_data.read(ri_id='R2_500', ri_type='R2', frq=500000000.0,
> file='r2.500.out',
> dir='C:\\WinPython27\\WinPython-64bit-2.7.4.1\\relax\\test_suite\\shared_data\\model_free\\S2_0.970_te_2048_Rex_0.149',
> spin_id_col=None, mol_name_col=None, res_num_col=1, res_name_col=2,
> spin_num_col=None, spin_name_col=None, data_col=3, error_col=4, sep=None,
> spin_id=None)
> RelaxWarning: The precise spectrometer frequency should be suppled, a value
> such as 500000000 or 5e8 for a 500 MHz machine is not acceptable. Please
> see the 'sfrq' parameter in the Varian procpar file or the 'SFO1' parameter
> in the Bruker acqus file.
> Opening the file
> 'C:\\WinPython27\\WinPython-64bit-2.7.4.1\\relax\\test_suite\\shared_data\\model_free\\S2_0.970_te_2048_Rex_0.149\\r2.500.out'
> for reading.
> RelaxWarning: The sequence data in the line ['1', 'GLY'] is invalid, the
> data is missing.
>
> The following 500.0 MHz R2 relaxation data with the ID 'R2_500' has been
> loaded into the relax data store:
>
> # Spin_ID Value Error
> :2 13.40684281033935 0.268136856206787
>
> relax> relax_data.read(ri_id='NOE_500', ri_type='NOE', frq=500000000.0,
> file='noe.500.out',
> dir='C:\\WinPython27\\WinPython-64bit-2.7.4.1\\relax\\test_suite\\shared_data\\model_free\\S2_0.970_te_2048_Rex_0.149',
> spin_id_col=None, mol_name_col=None, res_num_col=1, res_name_col=2,
> spin_num_col=None, spin_name_col=None, data_col=3, error_col=4, sep=None,
> spin_id=None)
> RelaxWarning: The precise spectrometer frequency should be suppled, a value
> such as 500000000 or 5e8 for a 500 MHz machine is not acceptable. Please
> see the 'sfrq' parameter in the Varian procpar file or the 'SFO1' parameter
> in the Bruker acqus file.
> Opening the file
> 'C:\\WinPython27\\WinPython-64bit-2.7.4.1\\relax\\test_suite\\shared_data\\model_free\\S2_0.970_te_2048_Rex_0.149\\noe.500.out'
> for reading.
> RelaxWarning: The sequence data in the line ['1', 'GLY'] is invalid, the
> data is missing.
>
> The following 500.0 MHz NOE relaxation data with the ID 'NOE_500' has been
> loaded into the relax data store:
>
> # Spin_ID Value Error
> :2 0.7810568709869485 0.05
>
> relax> diffusion_tensor.init(params=1e-08, time_scale=1.0, d_scale=1.0,
> angle_units='deg', param_types=0, spheroid_type=None, fixed=True)
>
> relax> spin.name(name='N', spin_id=None, force=False)
>
> relax> spin.element(element='N', spin_id=None, force=False)
>
> relax> sequence.attach_protons()
>
> relax> dipole_pair.define(spin_id1='@N', spin_id2='@H', direct_bond=True)
> Magnetic dipole-dipole interactions are now defined for the following spins:
>
> # Spin_ID_1 Spin_ID_2
> ':1@N' ':1@H'
> ':2@N' ':2@H'
>
> relax> dipole_pair.set_dist(spin_id1='@N', spin_id2='@H',
> ave_dist=1.0200000000000001e-10, unit='meter')
> The following averaged distances have been set:
>
> # Spin_ID_1 Spin_ID_2 Ave_distance(meters)
> ':1@N' ':1@H' 1.0200000000000001e-10
> ':2@N' ':2@H' 1.0200000000000001e-10
>
> relax> value.set(val=-0.00015999999999999999, param='csa', spin_id=None,
> error=False)
>
> relax> value.display(param='csa', scaling=1.0)
> # Parameter description: Chemical shift anisotropy (unitless).
> #
> # mol_name res_num res_name spin_num spin_name value
> error
> None 1 GLY None N
> -0.00016 None
> None 1 GLY None H
> -0.00016 None
> None 2 ALA None N
> -0.00016 None
> None 2 ALA None H
> -0.00016 None
>
> relax> spin.isotope(isotope='15N', spin_id='@N', force=False)
>
> relax> spin.isotope(isotope='1H', spin_id='@H', force=False)
> RelaxWarning: The nuclear isotope type of the spin ':1@H' is already set.
> Change the force flag to True to reset.
> RelaxWarning: The nuclear isotope type of the spin ':2@H' is already set.
> Change the force flag to True to reset.
>
> relax> model_free.select_model(model='m4', spin_id=None)
>
> relax> value.set(val=[1.0, 0.0, 0.0], param=['s2', 'te', 'rex'],
> spin_id=None, error=False)
>
> relax> minimise(min_algor='cd', line_search='mt', hessian_mod=None,
> hessian_type=None, func_tol=1e-25, grad_tol=None, max_iter=10000000,
> constraints=True, scaling=True, verbosity=1)
>
> Over-fit spin deselection:
> RelaxWarning: The spin ':1@N' has been deselected because of missing
> relaxation data.
> RelaxWarning: The spin ':1@H' has been deselected because of missing
> relaxation data.
> RelaxWarning: The spin ':2@H' has been deselected because of missing
> relaxation data.
> Only the model-free parameters for single spins will be used.
>
>
> Fitting to spin ':2@N'
> ~~~~~~~~~~~~~~~~~~~~~~
>
>
> Method of Multipliers
> ~~~~~~~~~~~~~~~~~~~~~
> k: 0 xk: [ 1, 0, 0] fk:
> 3.9844117909
> Entering sub-algorithm.
> Back-and-forth coordinate descent minimisation
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> Line search: More and Thuente line search.
>
> k: 0 xk: [ 1, 0, 0] fk:
> 3.9844117909
>
> Parameter values: [0.90905609398298814, 74.37463253756431,
> 1.2228992172394642]
> Function value: -1447.7789199590425
> Iterations: 25
> Function calls: 75
> Gradient calls: 75
> Hessian calls: 0
> Warning: None
>
> k: 1 xk: [ 0.909056094, 74.37463254, 1.222899217] fk:
> 48.1204381295
> Entering sub-algorithm.
> Back-and-forth coordinate descent minimisation
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> Line search: More and Thuente line search.
>
> k: 0 xk: [ 0.909056094, 74.37463254, 1.222899217] fk:
> 46.0701171738
>
> Parameter values: [0.97000021836741024, 2048.0152931865891,
> 0.14899473115727899]
> Function value: -2.0503209554858945
> Iterations: 89
> Function calls: 284
> Gradient calls: 284
> Hessian calls: 0
> Warning: None
>
> k: 2 xk: [ 0.9700002184, 2048.015293, 0.1489947312] fk:
> 2.31959941191e-10
> Entering sub-algorithm.
> Back-and-forth coordinate descent minimisation
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> Line search: More and Thuente line search.
>
> k: 0 xk: [ 0.9700002184, 2048.015293, 0.1489947312] fk:
> 2.31959941191e-10
>
> Parameter values: [0.97000021836741024, 2048.0152931865891,
> 0.14899473115727899]
> Function value: 2.3195994119090742e-10
> Iterations: 1
> Function calls: 26
> Gradient calls: 26
> Hessian calls: 0
> Warning: None
>
> k: 3 xk: [ 0.9700002184, 2048.015293, 0.1489947312] fk:
> 2.31959941191e-10
> Entering sub-algorithm.
> Back-and-forth coordinate descent minimisation
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> Line search: More and Thuente line search.
>
> k: 0 xk: [ 0.9700002184, 2048.015293, 0.1489947312] fk:
> 2.31959941191e-10
>
> Parameter values: [0.97000021836741024, 2048.0152931865891,
> 0.14899473115727899]
> Function value: 2.3195994119090742e-10
> Iterations: 1
> Function calls: 26
> Gradient calls: 26
> Hessian calls: 0
> Warning: None
>
>
> Parameter values: [0.97000021836741024, 2048.0152931865891,
> 0.14899473115727899]
> Function value: 2.3195994119090742e-10
> Iterations: 116
> Function calls: 411
> Gradient calls: 411
> Hessian calls: 0
> Warning: None
>
> Storing the optimisation results for the spin ':ALA@N', the optimised
> chi-squared value is lower than the current value (2.31959941191e-10 <
> None).
> Traceback (most recent call last):
> File
> "C:\WinPython27\WinPython-64bit-2.7.4.1\relax\test_suite\system_tests\model_free.py",
> line 1761, in test_opt_constr_cd_mt_S2_0_970_te_2048_Rex_0_149
> self.value_test(spin, select=select, s2=s2, te=te, rex=rex, chi2=chi2)
> File
> "C:\WinPython27\WinPython-64bit-2.7.4.1\relax\test_suite\system_tests\model_free.py",
> line 3103, in value_test
> self.assertAlmostEqual(spin.s2, s2, msg=mesg)
> AssertionError: Optimisation failure.
>
> System: Windows
> Release: 7
> Version: 6.1.7601
> Win32 version: 7 6.1.7601 SP1 Multiprocessor Free
> Distribution:
> Architecture: 64bit WindowsPE
> Machine: AMD64
> Processor: Intel64 Family 6 Model 37 Stepping 2, GenuineIntel
> Python version: 2.7.4
> Numpy version: 1.7.1
> Libc version:
>
> s2: 0.9700002183674102
> te (ps): 2048.015293187
> rex: 0.14899473115727899
> chi2: 2.3195994119090742e-10
> iter: 116
> f_count: 411
> g_count: 411
> h_count: 0
> warning: None
>
>
> ----------------------------------------------------------------------
> Ran 301 tests in 1787.640s
>
> FAILED (failures=1, errors=1)
>
>
> ==============
> = Unit tests =
> ==============
>
> ..................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................
> ----------------------------------------------------------------------
> Ran 1090 tests in 41.093s
>
> OK
>
>
> =============
> = GUI tests =
> =============
>
> .........................................................................................E....................
> ======================================================================
> ERROR: test_paramag_centre_fit
> (test_suite.gui_tests.n_state_model.N_state_model)
> Test the use of RDCs and PCSs to find the alignment tensor.
> ----------------------------------------------------------------------
>
> relax> pipe.create(pipe_name='para_centre', pipe_type='N-state',
> bundle=None)
>
> relax>
> structure.read_pdb(file='C:\\WinPython27\\WinPython-64bit-2.7.4.1\\relax\\test_suite\\shared_data\\structures\\bax_C_1J7P_N_H_Ca',
> dir=None, read_mol=None, set_mol_name=None, read_model=None,
> set_model_num=None, alt_loc=None, merge=False)
>
> Internal relax PDB parser.
> Opening the file
> 'C:\\WinPython27\\WinPython-64bit-2.7.4.1\\relax\\test_suite\\shared_data\\structures\\bax_C_1J7P_N_H_Ca.pdb'
> for reading.
> Adding molecule 'bax_C_1J7P_N_H_Ca_mol1' to model None (from the original
> molecule number 1 of model None)
>
> relax> structure.load_spins(spin_id=None, mol_name_target=None,
> ave_pos=True)
> Adding the following spins to the relax data store.
>
> # mol_name res_num res_name spin_num spin_name
> bax_C_1J7P_N_H_Ca_mol1 82 GLU 1 N
> bax_C_1J7P_N_H_Ca_mol1 83 GLU 15 N
> bax_C_1J7P_N_H_Ca_mol1 83 GLU 24 H
> bax_C_1J7P_N_H_Ca_mol1 84 GLU 30 N
> bax_C_1J7P_N_H_Ca_mol1 84 GLU 39 H
> bax_C_1J7P_N_H_Ca_mol1 85 ILE 45 N
> bax_C_1J7P_N_H_Ca_mol1 85 ILE 53 H
> bax_C_1J7P_N_H_Ca_mol1 86 ARG 64 N
> bax_C_1J7P_N_H_Ca_mol1 86 ARG 75 H
> bax_C_1J7P_N_H_Ca_mol1 87 GLU 88 N
> bax_C_1J7P_N_H_Ca_mol1 87 GLU 97 H
> bax_C_1J7P_N_H_Ca_mol1 88 ALA 103 N
> bax_C_1J7P_N_H_Ca_mol1 88 ALA 108 H
> bax_C_1J7P_N_H_Ca_mol1 89 PHE 113 N
> bax_C_1J7P_N_H_Ca_mol1 89 PHE 124 H
> bax_C_1J7P_N_H_Ca_mol1 90 ARG 133 N
> bax_C_1J7P_N_H_Ca_mol1 90 ARG 144 H
> bax_C_1J7P_N_H_Ca_mol1 91 VAL 157 N
> bax_C_1J7P_N_H_Ca_mol1 91 VAL 164 H
> bax_C_1J7P_N_H_Ca_mol1 92 PHE 173 N
> bax_C_1J7P_N_H_Ca_mol1 92 PHE 184 H
> bax_C_1J7P_N_H_Ca_mol1 93 ASP 193 N
> bax_C_1J7P_N_H_Ca_mol1 93 ASP 201 H
> bax_C_1J7P_N_H_Ca_mol1 94 LYS 205 N
> bax_C_1J7P_N_H_Ca_mol1 94 LYS 214 H
> bax_C_1J7P_N_H_Ca_mol1 95 ASP 227 N
> bax_C_1J7P_N_H_Ca_mol1 95 ASP 235 H
> bax_C_1J7P_N_H_Ca_mol1 96 GLY 239 N
> bax_C_1J7P_N_H_Ca_mol1 96 GLY 243 H
> bax_C_1J7P_N_H_Ca_mol1 97 ASN 246 N
> bax_C_1J7P_N_H_Ca_mol1 97 ASN 254 H
> bax_C_1J7P_N_H_Ca_mol1 98 GLY 260 N
> bax_C_1J7P_N_H_Ca_mol1 98 GLY 264 H
> bax_C_1J7P_N_H_Ca_mol1 99 TYR 267 N
> bax_C_1J7P_N_H_Ca_mol1 99 TYR 278 H
> bax_C_1J7P_N_H_Ca_mol1 100 ILE 286 N
> bax_C_1J7P_N_H_Ca_mol1 100 ILE 294 H
> bax_C_1J7P_N_H_Ca_mol1 101 SER 305 N
> bax_C_1J7P_N_H_Ca_mol1 101 SER 311 H
> bax_C_1J7P_N_H_Ca_mol1 102 ALA 316 N
> bax_C_1J7P_N_H_Ca_mol1 102 ALA 321 H
> bax_C_1J7P_N_H_Ca_mol1 103 ALA 326 N
> bax_C_1J7P_N_H_Ca_mol1 103 ALA 331 H
> bax_C_1J7P_N_H_Ca_mol1 104 GLU 336 N
> bax_C_1J7P_N_H_Ca_mol1 104 GLU 345 H
> bax_C_1J7P_N_H_Ca_mol1 105 LEU 351 N
> bax_C_1J7P_N_H_Ca_mol1 105 LEU 359 H
> bax_C_1J7P_N_H_Ca_mol1 106 ARG 370 N
> bax_C_1J7P_N_H_Ca_mol1 106 ARG 381 H
> bax_C_1J7P_N_H_Ca_mol1 107 HIS 394 N
> bax_C_1J7P_N_H_Ca_mol1 107 HIS 404 H
> bax_C_1J7P_N_H_Ca_mol1 108 VAL 411 N
> bax_C_1J7P_N_H_Ca_mol1 108 VAL 418 H
> bax_C_1J7P_N_H_Ca_mol1 109 MET 427 N
> bax_C_1J7P_N_H_Ca_mol1 109 MET 435 H
> bax_C_1J7P_N_H_Ca_mol1 110 THR 444 N
> bax_C_1J7P_N_H_Ca_mol1 110 THR 451 H
> bax_C_1J7P_N_H_Ca_mol1 111 ASN 458 N
> bax_C_1J7P_N_H_Ca_mol1 111 ASN 466 H
> bax_C_1J7P_N_H_Ca_mol1 112 LEU 472 N
> bax_C_1J7P_N_H_Ca_mol1 112 LEU 480 H
> bax_C_1J7P_N_H_Ca_mol1 113 GLY 491 N
> bax_C_1J7P_N_H_Ca_mol1 113 GLY 495 H
> bax_C_1J7P_N_H_Ca_mol1 114 GLU 498 N
> bax_C_1J7P_N_H_Ca_mol1 114 GLU 507 H
> bax_C_1J7P_N_H_Ca_mol1 115 LYS 513 N
> bax_C_1J7P_N_H_Ca_mol1 115 LYS 522 H
> bax_C_1J7P_N_H_Ca_mol1 116 LEU 535 N
> bax_C_1J7P_N_H_Ca_mol1 116 LEU 543 H
> bax_C_1J7P_N_H_Ca_mol1 117 THR 554 N
> bax_C_1J7P_N_H_Ca_mol1 117 THR 561 H
> bax_C_1J7P_N_H_Ca_mol1 118 ASP 568 N
> bax_C_1J7P_N_H_Ca_mol1 118 ASP 576 H
> bax_C_1J7P_N_H_Ca_mol1 119 GLU 580 N
> bax_C_1J7P_N_H_Ca_mol1 119 GLU 589 H
> bax_C_1J7P_N_H_Ca_mol1 120 GLU 595 N
> bax_C_1J7P_N_H_Ca_mol1 120 GLU 604 H
> bax_C_1J7P_N_H_Ca_mol1 121 VAL 610 N
> bax_C_1J7P_N_H_Ca_mol1 121 VAL 617 H
> bax_C_1J7P_N_H_Ca_mol1 122 ASP 626 N
> bax_C_1J7P_N_H_Ca_mol1 122 ASP 634 H
> bax_C_1J7P_N_H_Ca_mol1 123 GLU 638 N
> bax_C_1J7P_N_H_Ca_mol1 123 GLU 647 H
> bax_C_1J7P_N_H_Ca_mol1 124 MET 653 N
> bax_C_1J7P_N_H_Ca_mol1 124 MET 661 H
> bax_C_1J7P_N_H_Ca_mol1 125 ILE 670 N
> bax_C_1J7P_N_H_Ca_mol1 125 ILE 678 H
> bax_C_1J7P_N_H_Ca_mol1 126 ARG 689 N
> bax_C_1J7P_N_H_Ca_mol1 126 ARG 700 H
> bax_C_1J7P_N_H_Ca_mol1 127 GLU 713 N
> bax_C_1J7P_N_H_Ca_mol1 127 GLU 722 H
> bax_C_1J7P_N_H_Ca_mol1 128 ALA 728 N
> bax_C_1J7P_N_H_Ca_mol1 128 ALA 733 H
> bax_C_1J7P_N_H_Ca_mol1 129 ASP 738 N
> bax_C_1J7P_N_H_Ca_mol1 129 ASP 746 H
> bax_C_1J7P_N_H_Ca_mol1 130 ILE 750 N
> bax_C_1J7P_N_H_Ca_mol1 130 ILE 758 H
> bax_C_1J7P_N_H_Ca_mol1 131 ASP 769 N
> bax_C_1J7P_N_H_Ca_mol1 131 ASP 777 H
> bax_C_1J7P_N_H_Ca_mol1 132 GLY 781 N
> bax_C_1J7P_N_H_Ca_mol1 132 GLY 785 H
> bax_C_1J7P_N_H_Ca_mol1 133 ASP 788 N
> bax_C_1J7P_N_H_Ca_mol1 133 ASP 796 H
> bax_C_1J7P_N_H_Ca_mol1 134 GLY 800 N
> bax_C_1J7P_N_H_Ca_mol1 134 GLY 804 H
> bax_C_1J7P_N_H_Ca_mol1 135 GLN 807 N
> bax_C_1J7P_N_H_Ca_mol1 135 GLN 816 H
> bax_C_1J7P_N_H_Ca_mol1 136 VAL 824 N
> bax_C_1J7P_N_H_Ca_mol1 136 VAL 831 H
> bax_C_1J7P_N_H_Ca_mol1 137 ASN 840 N
> bax_C_1J7P_N_H_Ca_mol1 137 ASN 848 H
> bax_C_1J7P_N_H_Ca_mol1 138 TYR 854 N
> bax_C_1J7P_N_H_Ca_mol1 138 TYR 865 H
> bax_C_1J7P_N_H_Ca_mol1 139 GLU 873 N
> bax_C_1J7P_N_H_Ca_mol1 139 GLU 882 H
> bax_C_1J7P_N_H_Ca_mol1 140 GLU 888 N
> bax_C_1J7P_N_H_Ca_mol1 140 GLU 897 H
> bax_C_1J7P_N_H_Ca_mol1 141 PHE 903 N
> bax_C_1J7P_N_H_Ca_mol1 141 PHE 914 H
> bax_C_1J7P_N_H_Ca_mol1 142 VAL 923 N
> bax_C_1J7P_N_H_Ca_mol1 142 VAL 930 H
> bax_C_1J7P_N_H_Ca_mol1 143 GLN 939 N
> bax_C_1J7P_N_H_Ca_mol1 143 GLN 948 H
> bax_C_1J7P_N_H_Ca_mol1 144 MET 956 N
> bax_C_1J7P_N_H_Ca_mol1 144 MET 964 H
> bax_C_1J7P_N_H_Ca_mol1 145 MET 973 N
> bax_C_1J7P_N_H_Ca_mol1 145 MET 981 H
> bax_C_1J7P_N_H_Ca_mol1 146 THR 990 N
> bax_C_1J7P_N_H_Ca_mol1 146 THR 997 H
> bax_C_1J7P_N_H_Ca_mol1 147 ALA 1004 N
> bax_C_1J7P_N_H_Ca_mol1 147 ALA 1009 H
> bax_C_1J7P_N_H_Ca_mol1 148 LYS 1014 N
> bax_C_1J7P_N_H_Ca_mol1 148 LYS 1022 H
> bax_C_1J7P_N_H_Ca_mol1 1000 CA 1036 CA
> bax_C_1J7P_N_H_Ca_mol1 1001 CA 1037 CA
>
> relax> dipole_pair.define(spin_id1='@N', spin_id2='@H', direct_bond=True)
> Magnetic dipole-dipole interactions are now defined for the following spins:
>
> # Spin_ID_1 Spin_ID_2
> '#bax_C_1J7P_N_H_Ca_mol1:83@N' '#bax_C_1J7P_N_H_Ca_mol1:83@H'
> '#bax_C_1J7P_N_H_Ca_mol1:84@N' '#bax_C_1J7P_N_H_Ca_mol1:84@H'
> '#bax_C_1J7P_N_H_Ca_mol1:85@N' '#bax_C_1J7P_N_H_Ca_mol1:85@H'
> '#bax_C_1J7P_N_H_Ca_mol1:86@N' '#bax_C_1J7P_N_H_Ca_mol1:86@H'
> '#bax_C_1J7P_N_H_Ca_mol1:87@N' '#bax_C_1J7P_N_H_Ca_mol1:87@H'
> '#bax_C_1J7P_N_H_Ca_mol1:88@N' '#bax_C_1J7P_N_H_Ca_mol1:88@H'
> '#bax_C_1J7P_N_H_Ca_mol1:89@N' '#bax_C_1J7P_N_H_Ca_mol1:89@H'
> '#bax_C_1J7P_N_H_Ca_mol1:90@N' '#bax_C_1J7P_N_H_Ca_mol1:90@H'
> '#bax_C_1J7P_N_H_Ca_mol1:91@N' '#bax_C_1J7P_N_H_Ca_mol1:91@H'
> '#bax_C_1J7P_N_H_Ca_mol1:92@N' '#bax_C_1J7P_N_H_Ca_mol1:92@H'
> '#bax_C_1J7P_N_H_Ca_mol1:93@N' '#bax_C_1J7P_N_H_Ca_mol1:93@H'
> '#bax_C_1J7P_N_H_Ca_mol1:94@N' '#bax_C_1J7P_N_H_Ca_mol1:94@H'
> '#bax_C_1J7P_N_H_Ca_mol1:95@N' '#bax_C_1J7P_N_H_Ca_mol1:95@H'
> '#bax_C_1J7P_N_H_Ca_mol1:96@N' '#bax_C_1J7P_N_H_Ca_mol1:96@H'
> '#bax_C_1J7P_N_H_Ca_mol1:97@N' '#bax_C_1J7P_N_H_Ca_mol1:97@H'
> '#bax_C_1J7P_N_H_Ca_mol1:98@N' '#bax_C_1J7P_N_H_Ca_mol1:98@H'
> '#bax_C_1J7P_N_H_Ca_mol1:99@N' '#bax_C_1J7P_N_H_Ca_mol1:99@H'
> '#bax_C_1J7P_N_H_Ca_mol1:100@N' '#bax_C_1J7P_N_H_Ca_mol1:100@H'
> '#bax_C_1J7P_N_H_Ca_mol1:101@N' '#bax_C_1J7P_N_H_Ca_mol1:101@H'
> '#bax_C_1J7P_N_H_Ca_mol1:102@N' '#bax_C_1J7P_N_H_Ca_mol1:102@H'
> '#bax_C_1J7P_N_H_Ca_mol1:103@N' '#bax_C_1J7P_N_H_Ca_mol1:103@H'
> '#bax_C_1J7P_N_H_Ca_mol1:104@N' '#bax_C_1J7P_N_H_Ca_mol1:104@H'
> '#bax_C_1J7P_N_H_Ca_mol1:105@N' '#bax_C_1J7P_N_H_Ca_mol1:105@H'
> '#bax_C_1J7P_N_H_Ca_mol1:106@N' '#bax_C_1J7P_N_H_Ca_mol1:106@H'
> '#bax_C_1J7P_N_H_Ca_mol1:107@N' '#bax_C_1J7P_N_H_Ca_mol1:107@H'
> '#bax_C_1J7P_N_H_Ca_mol1:108@N' '#bax_C_1J7P_N_H_Ca_mol1:108@H'
> '#bax_C_1J7P_N_H_Ca_mol1:109@N' '#bax_C_1J7P_N_H_Ca_mol1:109@H'
> '#bax_C_1J7P_N_H_Ca_mol1:110@N' '#bax_C_1J7P_N_H_Ca_mol1:110@H'
> '#bax_C_1J7P_N_H_Ca_mol1:111@N' '#bax_C_1J7P_N_H_Ca_mol1:111@H'
> '#bax_C_1J7P_N_H_Ca_mol1:112@N' '#bax_C_1J7P_N_H_Ca_mol1:112@H'
> '#bax_C_1J7P_N_H_Ca_mol1:113@N' '#bax_C_1J7P_N_H_Ca_mol1:113@H'
> '#bax_C_1J7P_N_H_Ca_mol1:114@N' '#bax_C_1J7P_N_H_Ca_mol1:114@H'
> '#bax_C_1J7P_N_H_Ca_mol1:115@N' '#bax_C_1J7P_N_H_Ca_mol1:115@H'
> '#bax_C_1J7P_N_H_Ca_mol1:116@N' '#bax_C_1J7P_N_H_Ca_mol1:116@H'
> '#bax_C_1J7P_N_H_Ca_mol1:117@N' '#bax_C_1J7P_N_H_Ca_mol1:117@H'
> '#bax_C_1J7P_N_H_Ca_mol1:118@N' '#bax_C_1J7P_N_H_Ca_mol1:118@H'
> '#bax_C_1J7P_N_H_Ca_mol1:119@N' '#bax_C_1J7P_N_H_Ca_mol1:119@H'
> '#bax_C_1J7P_N_H_Ca_mol1:120@N' '#bax_C_1J7P_N_H_Ca_mol1:120@H'
> '#bax_C_1J7P_N_H_Ca_mol1:121@N' '#bax_C_1J7P_N_H_Ca_mol1:121@H'
> '#bax_C_1J7P_N_H_Ca_mol1:122@N' '#bax_C_1J7P_N_H_Ca_mol1:122@H'
> '#bax_C_1J7P_N_H_Ca_mol1:123@N' '#bax_C_1J7P_N_H_Ca_mol1:123@H'
> '#bax_C_1J7P_N_H_Ca_mol1:124@N' '#bax_C_1J7P_N_H_Ca_mol1:124@H'
> '#bax_C_1J7P_N_H_Ca_mol1:125@N' '#bax_C_1J7P_N_H_Ca_mol1:125@H'
> '#bax_C_1J7P_N_H_Ca_mol1:126@N' '#bax_C_1J7P_N_H_Ca_mol1:126@H'
> '#bax_C_1J7P_N_H_Ca_mol1:127@N' '#bax_C_1J7P_N_H_Ca_mol1:127@H'
> '#bax_C_1J7P_N_H_Ca_mol1:128@N' '#bax_C_1J7P_N_H_Ca_mol1:128@H'
> '#bax_C_1J7P_N_H_Ca_mol1:129@N' '#bax_C_1J7P_N_H_Ca_mol1:129@H'
> '#bax_C_1J7P_N_H_Ca_mol1:130@N' '#bax_C_1J7P_N_H_Ca_mol1:130@H'
> '#bax_C_1J7P_N_H_Ca_mol1:131@N' '#bax_C_1J7P_N_H_Ca_mol1:131@H'
> '#bax_C_1J7P_N_H_Ca_mol1:132@N' '#bax_C_1J7P_N_H_Ca_mol1:132@H'
> '#bax_C_1J7P_N_H_Ca_mol1:133@N' '#bax_C_1J7P_N_H_Ca_mol1:133@H'
> '#bax_C_1J7P_N_H_Ca_mol1:134@N' '#bax_C_1J7P_N_H_Ca_mol1:134@H'
> '#bax_C_1J7P_N_H_Ca_mol1:135@N' '#bax_C_1J7P_N_H_Ca_mol1:135@H'
> '#bax_C_1J7P_N_H_Ca_mol1:136@N' '#bax_C_1J7P_N_H_Ca_mol1:136@H'
> '#bax_C_1J7P_N_H_Ca_mol1:137@N' '#bax_C_1J7P_N_H_Ca_mol1:137@H'
> '#bax_C_1J7P_N_H_Ca_mol1:138@N' '#bax_C_1J7P_N_H_Ca_mol1:138@H'
> '#bax_C_1J7P_N_H_Ca_mol1:139@N' '#bax_C_1J7P_N_H_Ca_mol1:139@H'
> '#bax_C_1J7P_N_H_Ca_mol1:140@N' '#bax_C_1J7P_N_H_Ca_mol1:140@H'
> '#bax_C_1J7P_N_H_Ca_mol1:141@N' '#bax_C_1J7P_N_H_Ca_mol1:141@H'
> '#bax_C_1J7P_N_H_Ca_mol1:142@N' '#bax_C_1J7P_N_H_Ca_mol1:142@H'
> '#bax_C_1J7P_N_H_Ca_mol1:143@N' '#bax_C_1J7P_N_H_Ca_mol1:143@H'
> '#bax_C_1J7P_N_H_Ca_mol1:144@N' '#bax_C_1J7P_N_H_Ca_mol1:144@H'
> '#bax_C_1J7P_N_H_Ca_mol1:145@N' '#bax_C_1J7P_N_H_Ca_mol1:145@H'
> '#bax_C_1J7P_N_H_Ca_mol1:146@N' '#bax_C_1J7P_N_H_Ca_mol1:146@H'
> '#bax_C_1J7P_N_H_Ca_mol1:147@N' '#bax_C_1J7P_N_H_Ca_mol1:147@H'
> '#bax_C_1J7P_N_H_Ca_mol1:148@N' '#bax_C_1J7P_N_H_Ca_mol1:148@H'
>
> relax> dipole_pair.set_dist(spin_id1='@N', spin_id2='@H',
> ave_dist=1.041e-10, unit='meter')
> The following averaged distances have been set:
>
> # Spin_ID_1 Spin_ID_2
> Ave_distance(meters)
> '#bax_C_1J7P_N_H_Ca_mol1:83@N' '#bax_C_1J7P_N_H_Ca_mol1:83@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:84@N' '#bax_C_1J7P_N_H_Ca_mol1:84@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:85@N' '#bax_C_1J7P_N_H_Ca_mol1:85@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:86@N' '#bax_C_1J7P_N_H_Ca_mol1:86@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:87@N' '#bax_C_1J7P_N_H_Ca_mol1:87@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:88@N' '#bax_C_1J7P_N_H_Ca_mol1:88@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:89@N' '#bax_C_1J7P_N_H_Ca_mol1:89@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:90@N' '#bax_C_1J7P_N_H_Ca_mol1:90@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:91@N' '#bax_C_1J7P_N_H_Ca_mol1:91@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:92@N' '#bax_C_1J7P_N_H_Ca_mol1:92@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:93@N' '#bax_C_1J7P_N_H_Ca_mol1:93@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:94@N' '#bax_C_1J7P_N_H_Ca_mol1:94@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:95@N' '#bax_C_1J7P_N_H_Ca_mol1:95@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:96@N' '#bax_C_1J7P_N_H_Ca_mol1:96@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:97@N' '#bax_C_1J7P_N_H_Ca_mol1:97@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:98@N' '#bax_C_1J7P_N_H_Ca_mol1:98@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:99@N' '#bax_C_1J7P_N_H_Ca_mol1:99@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:100@N' '#bax_C_1J7P_N_H_Ca_mol1:100@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:101@N' '#bax_C_1J7P_N_H_Ca_mol1:101@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:102@N' '#bax_C_1J7P_N_H_Ca_mol1:102@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:103@N' '#bax_C_1J7P_N_H_Ca_mol1:103@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:104@N' '#bax_C_1J7P_N_H_Ca_mol1:104@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:105@N' '#bax_C_1J7P_N_H_Ca_mol1:105@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:106@N' '#bax_C_1J7P_N_H_Ca_mol1:106@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:107@N' '#bax_C_1J7P_N_H_Ca_mol1:107@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:108@N' '#bax_C_1J7P_N_H_Ca_mol1:108@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:109@N' '#bax_C_1J7P_N_H_Ca_mol1:109@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:110@N' '#bax_C_1J7P_N_H_Ca_mol1:110@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:111@N' '#bax_C_1J7P_N_H_Ca_mol1:111@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:112@N' '#bax_C_1J7P_N_H_Ca_mol1:112@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:113@N' '#bax_C_1J7P_N_H_Ca_mol1:113@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:114@N' '#bax_C_1J7P_N_H_Ca_mol1:114@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:115@N' '#bax_C_1J7P_N_H_Ca_mol1:115@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:116@N' '#bax_C_1J7P_N_H_Ca_mol1:116@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:117@N' '#bax_C_1J7P_N_H_Ca_mol1:117@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:118@N' '#bax_C_1J7P_N_H_Ca_mol1:118@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:119@N' '#bax_C_1J7P_N_H_Ca_mol1:119@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:120@N' '#bax_C_1J7P_N_H_Ca_mol1:120@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:121@N' '#bax_C_1J7P_N_H_Ca_mol1:121@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:122@N' '#bax_C_1J7P_N_H_Ca_mol1:122@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:123@N' '#bax_C_1J7P_N_H_Ca_mol1:123@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:124@N' '#bax_C_1J7P_N_H_Ca_mol1:124@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:125@N' '#bax_C_1J7P_N_H_Ca_mol1:125@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:126@N' '#bax_C_1J7P_N_H_Ca_mol1:126@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:127@N' '#bax_C_1J7P_N_H_Ca_mol1:127@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:128@N' '#bax_C_1J7P_N_H_Ca_mol1:128@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:129@N' '#bax_C_1J7P_N_H_Ca_mol1:129@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:130@N' '#bax_C_1J7P_N_H_Ca_mol1:130@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:131@N' '#bax_C_1J7P_N_H_Ca_mol1:131@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:132@N' '#bax_C_1J7P_N_H_Ca_mol1:132@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:133@N' '#bax_C_1J7P_N_H_Ca_mol1:133@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:134@N' '#bax_C_1J7P_N_H_Ca_mol1:134@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:135@N' '#bax_C_1J7P_N_H_Ca_mol1:135@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:136@N' '#bax_C_1J7P_N_H_Ca_mol1:136@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:137@N' '#bax_C_1J7P_N_H_Ca_mol1:137@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:138@N' '#bax_C_1J7P_N_H_Ca_mol1:138@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:139@N' '#bax_C_1J7P_N_H_Ca_mol1:139@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:140@N' '#bax_C_1J7P_N_H_Ca_mol1:140@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:141@N' '#bax_C_1J7P_N_H_Ca_mol1:141@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:142@N' '#bax_C_1J7P_N_H_Ca_mol1:142@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:143@N' '#bax_C_1J7P_N_H_Ca_mol1:143@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:144@N' '#bax_C_1J7P_N_H_Ca_mol1:144@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:145@N' '#bax_C_1J7P_N_H_Ca_mol1:145@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:146@N' '#bax_C_1J7P_N_H_Ca_mol1:146@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:147@N' '#bax_C_1J7P_N_H_Ca_mol1:147@H'
> 1.041e-10
> '#bax_C_1J7P_N_H_Ca_mol1:148@N' '#bax_C_1J7P_N_H_Ca_mol1:148@H'
> 1.041e-10
>
> relax> dipole_pair.unit_vectors(ave=False)
> No averaging of the vectors.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:83@N' and '#bax_C_1J7P_N_H_Ca_mol1:83@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:84@N' and '#bax_C_1J7P_N_H_Ca_mol1:84@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:85@N' and '#bax_C_1J7P_N_H_Ca_mol1:85@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:86@N' and '#bax_C_1J7P_N_H_Ca_mol1:86@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:87@N' and '#bax_C_1J7P_N_H_Ca_mol1:87@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:88@N' and '#bax_C_1J7P_N_H_Ca_mol1:88@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:89@N' and '#bax_C_1J7P_N_H_Ca_mol1:89@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:90@N' and '#bax_C_1J7P_N_H_Ca_mol1:90@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:91@N' and '#bax_C_1J7P_N_H_Ca_mol1:91@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:92@N' and '#bax_C_1J7P_N_H_Ca_mol1:92@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:93@N' and '#bax_C_1J7P_N_H_Ca_mol1:93@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:94@N' and '#bax_C_1J7P_N_H_Ca_mol1:94@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:95@N' and '#bax_C_1J7P_N_H_Ca_mol1:95@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:96@N' and '#bax_C_1J7P_N_H_Ca_mol1:96@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:97@N' and '#bax_C_1J7P_N_H_Ca_mol1:97@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:98@N' and '#bax_C_1J7P_N_H_Ca_mol1:98@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:99@N' and '#bax_C_1J7P_N_H_Ca_mol1:99@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:100@N' and '#bax_C_1J7P_N_H_Ca_mol1:100@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:101@N' and '#bax_C_1J7P_N_H_Ca_mol1:101@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:102@N' and '#bax_C_1J7P_N_H_Ca_mol1:102@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:103@N' and '#bax_C_1J7P_N_H_Ca_mol1:103@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:104@N' and '#bax_C_1J7P_N_H_Ca_mol1:104@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:105@N' and '#bax_C_1J7P_N_H_Ca_mol1:105@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:106@N' and '#bax_C_1J7P_N_H_Ca_mol1:106@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:107@N' and '#bax_C_1J7P_N_H_Ca_mol1:107@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:108@N' and '#bax_C_1J7P_N_H_Ca_mol1:108@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:109@N' and '#bax_C_1J7P_N_H_Ca_mol1:109@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:110@N' and '#bax_C_1J7P_N_H_Ca_mol1:110@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:111@N' and '#bax_C_1J7P_N_H_Ca_mol1:111@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:112@N' and '#bax_C_1J7P_N_H_Ca_mol1:112@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:113@N' and '#bax_C_1J7P_N_H_Ca_mol1:113@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:114@N' and '#bax_C_1J7P_N_H_Ca_mol1:114@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:115@N' and '#bax_C_1J7P_N_H_Ca_mol1:115@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:116@N' and '#bax_C_1J7P_N_H_Ca_mol1:116@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:117@N' and '#bax_C_1J7P_N_H_Ca_mol1:117@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:118@N' and '#bax_C_1J7P_N_H_Ca_mol1:118@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:119@N' and '#bax_C_1J7P_N_H_Ca_mol1:119@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:120@N' and '#bax_C_1J7P_N_H_Ca_mol1:120@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:121@N' and '#bax_C_1J7P_N_H_Ca_mol1:121@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:122@N' and '#bax_C_1J7P_N_H_Ca_mol1:122@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:123@N' and '#bax_C_1J7P_N_H_Ca_mol1:123@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:124@N' and '#bax_C_1J7P_N_H_Ca_mol1:124@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:125@N' and '#bax_C_1J7P_N_H_Ca_mol1:125@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:126@N' and '#bax_C_1J7P_N_H_Ca_mol1:126@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:127@N' and '#bax_C_1J7P_N_H_Ca_mol1:127@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:128@N' and '#bax_C_1J7P_N_H_Ca_mol1:128@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:129@N' and '#bax_C_1J7P_N_H_Ca_mol1:129@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:130@N' and '#bax_C_1J7P_N_H_Ca_mol1:130@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:131@N' and '#bax_C_1J7P_N_H_Ca_mol1:131@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:132@N' and '#bax_C_1J7P_N_H_Ca_mol1:132@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:133@N' and '#bax_C_1J7P_N_H_Ca_mol1:133@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:134@N' and '#bax_C_1J7P_N_H_Ca_mol1:134@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:135@N' and '#bax_C_1J7P_N_H_Ca_mol1:135@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:136@N' and '#bax_C_1J7P_N_H_Ca_mol1:136@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:137@N' and '#bax_C_1J7P_N_H_Ca_mol1:137@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:138@N' and '#bax_C_1J7P_N_H_Ca_mol1:138@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:139@N' and '#bax_C_1J7P_N_H_Ca_mol1:139@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:140@N' and '#bax_C_1J7P_N_H_Ca_mol1:140@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:141@N' and '#bax_C_1J7P_N_H_Ca_mol1:141@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:142@N' and '#bax_C_1J7P_N_H_Ca_mol1:142@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:143@N' and '#bax_C_1J7P_N_H_Ca_mol1:143@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:144@N' and '#bax_C_1J7P_N_H_Ca_mol1:144@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:145@N' and '#bax_C_1J7P_N_H_Ca_mol1:145@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:146@N' and '#bax_C_1J7P_N_H_Ca_mol1:146@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:147@N' and '#bax_C_1J7P_N_H_Ca_mol1:147@H'.
> Calculated 1 N-H unit vector between the spins
> '#bax_C_1J7P_N_H_Ca_mol1:148@N' and '#bax_C_1J7P_N_H_Ca_mol1:148@H'.
>
> relax> spin.isotope(isotope='15N', spin_id='@N', force=False)
>
> relax> spin.isotope(isotope='1H', spin_id='@H', force=False)
>
> relax> deselect.spin(spin_id=None, boolean='AND', change_all=False)
>
> relax> select.spin(spin_id=':83', boolean='OR', change_all=False)
>
> relax> select.spin(spin_id=':84', boolean='OR', change_all=False)
>
> relax> select.spin(spin_id=':85', boolean='OR', change_all=False)
>
> relax> select.spin(spin_id=':111', boolean='OR', change_all=False)
>
> relax> select.spin(spin_id=':130', boolean='OR', change_all=False)
>
> relax> select.spin(spin_id=':131', boolean='OR', change_all=False)
>
> relax> select.spin(spin_id=':132', boolean='OR', change_all=False)
>
> relax> select.spin(spin_id=':148', boolean='OR', change_all=False)
>
> relax> deselect.interatom(spin_id1=None, spin_id2=None, boolean='AND',
> change_all=False)
>
> relax> select.interatom(spin_id1=':83', spin_id2=None, boolean='OR',
> change_all=False)
>
> relax> select.interatom(spin_id1=':84', spin_id2=None, boolean='OR',
> change_all=False)
>
> relax> select.interatom(spin_id1=':85', spin_id2=None, boolean='OR',
> change_all=False)
>
> relax> select.interatom(spin_id1=':111', spin_id2=None, boolean='OR',
> change_all=False)
>
> relax> select.interatom(spin_id1=':130', spin_id2=None, boolean='OR',
> change_all=False)
>
> relax> select.interatom(spin_id1=':131', spin_id2=None, boolean='OR',
> change_all=False)
>
> relax> select.interatom(spin_id1=':132', spin_id2=None, boolean='OR',
> change_all=False)
>
> relax> select.interatom(spin_id1=':148', spin_id2=None, boolean='OR',
> change_all=False)
>
> relax> rdc.read(align_id='synth',
> file='C:\\WinPython27\\WinPython-64bit-2.7.4.1\\relax\\test_suite\\shared_data\\align_data\\CaM\\synth_rdc',
> dir=None, data_type='D', spin_id1_col=1, spin_id2_col=2, data_col=3,
> error_col=None, sep=None, neg_g_corr=False, absolute=False)
> Opening the file
> 'C:\\WinPython27\\WinPython-64bit-2.7.4.1\\relax\\test_suite\\shared_data\\align_data\\CaM\\synth_rdc'
> for reading.
> The following RDCs have been loaded into the relax data store:
>
> # Spin_ID1 Spin_ID2 Value Error
> :83@N :83@H 5.596333424750000 None
> :84@N :84@H 13.313579407690000 None
> :85@N :85@H 7.038269721300000 None
> :111@N :111@H -3.392863280730000 None
> :112@N :112@H -2.091180602890000 None
> :113@N :113@H 11.443149506650000 None
> :114@N :114@H -9.063517066950000 None
> :115@N :115@H 2.337138068720000 None
> :116@N :116@H -5.814325100920000 None
> :117@N :117@H 13.102121284190000 None
> :118@N :118@H 2.528450643350000 None
> :119@N :119@H -4.705283759380000 None
> :120@N :120@H 4.079654803400000 None
> :121@N :121@H 6.280304448280000 None
> :122@N :122@H -4.691797571060000 None
> :123@N :123@H -2.342162017980000 None
> :124@N :124@H 3.895671051010000 None
> :126@N :126@H -5.514275130070000 None
> :127@N :127@H 0.721843222020000 None
> :128@N :128@H 3.815028903580000 None
> :130@N :130@H -10.883542539470000 None
> :131@N :131@H -1.661519887170000 None
> :132@N :132@H 4.299303979840000 None
> :143@N :143@H 4.469504476500000 None
> :144@N :144@H 6.997420771880000 None
> :145@N :145@H -2.278795062760000 None
> :146@N :146@H 3.643032887090000 None
> :147@N :147@H 6.839454302550000 None
> :148@N :148@H -3.195853347820000 None
>
> relax> pcs.read(align_id='synth',
> file='C:\\WinPython27\\WinPython-64bit-2.7.4.1\\relax\\test_suite\\shared_data\\align_data\\CaM\\synth_pcs',
> dir=None, spin_id_col=None, mol_name_col=1, res_num_col=2, res_name_col=3,
> spin_num_col=4, spin_name_col=5, data_col=6, error_col=None, sep='None',
> spin_id=None)
> Opening the file
> 'C:\\WinPython27\\WinPython-64bit-2.7.4.1\\relax\\test_suite\\shared_data\\align_data\\CaM\\synth_pcs'
> for reading.
> # mol_name res_num res_name spin_num spin_name
> PCSs PCS_error
> bax_C_1J7P_N_H_Ca_mol1 82 GLU 1 N
> 1.0261275236 None
> bax_C_1J7P_N_H_Ca_mol1 83 GLU 15 N
> 0.75832284646 None
> bax_C_1J7P_N_H_Ca_mol1 83 GLU 24 H
> 0.65377417467 None
> bax_C_1J7P_N_H_Ca_mol1 84 GLU 30 N
> 0.88410306916 None
> bax_C_1J7P_N_H_Ca_mol1 84 GLU 39 H
> 0.83665620282 None
> bax_C_1J7P_N_H_Ca_mol1 85 ILE 45 N
> 1.887881182 None
> bax_C_1J7P_N_H_Ca_mol1 85 ILE 53 H
> 1.6564530832 None
> bax_C_1J7P_N_H_Ca_mol1 86 ARG 75 H
> 1.8489841033 None
> bax_C_1J7P_N_H_Ca_mol1 111 ASN 458 N
> -1.1143070855 None
> bax_C_1J7P_N_H_Ca_mol1 112 LEU 472 N
> -0.52863087918 None
> bax_C_1J7P_N_H_Ca_mol1 112 LEU 480 H
> -0.67600660991 None
> bax_C_1J7P_N_H_Ca_mol1 113 GLY 491 N
> -0.36996952054 None
> bax_C_1J7P_N_H_Ca_mol1 113 GLY 495 H
> -0.50720205688 None
> bax_C_1J7P_N_H_Ca_mol1 114 GLU 498 N
> -0.39889489474 None
> bax_C_1J7P_N_H_Ca_mol1 114 GLU 507 H
> -0.41237130008 None
> bax_C_1J7P_N_H_Ca_mol1 115 LYS 513 N
> -0.71313422816 None
> bax_C_1J7P_N_H_Ca_mol1 115 LYS 522 H
> -0.58642013802 None
> bax_C_1J7P_N_H_Ca_mol1 116 LEU 535 N
> -1.2160818959 None
> bax_C_1J7P_N_H_Ca_mol1 116 LEU 543 H
> -1.3990341569 None
> bax_C_1J7P_N_H_Ca_mol1 117 THR 554 N
> -1.4084215541 None
> bax_C_1J7P_N_H_Ca_mol1 117 THR 561 H
> -1.2007391713 None
> bax_C_1J7P_N_H_Ca_mol1 118 ASP 568 N
> -2.1392542193 None
> bax_C_1J7P_N_H_Ca_mol1 118 ASP 576 H
> -2.0165726596 None
> bax_C_1J7P_N_H_Ca_mol1 119 GLU 580 N
> -1.7623442985 None
> bax_C_1J7P_N_H_Ca_mol1 119 GLU 589 H
> -1.6437792517 None
> bax_C_1J7P_N_H_Ca_mol1 120 GLU 595 N
> -1.2415832517 None
> bax_C_1J7P_N_H_Ca_mol1 120 GLU 604 H
> -1.3008765368 None
> bax_C_1J7P_N_H_Ca_mol1 121 VAL 610 N
> -1.5872391105 None
> bax_C_1J7P_N_H_Ca_mol1 121 VAL 617 H
> -1.8060331465 None
> bax_C_1J7P_N_H_Ca_mol1 122 ASP 626 N
> -1.9063640494 None
> bax_C_1J7P_N_H_Ca_mol1 122 ASP 634 H
> -1.9817787999 None
> bax_C_1J7P_N_H_Ca_mol1 123 GLU 638 N
> -0.85264936663 None
> bax_C_1J7P_N_H_Ca_mol1 123 GLU 647 H
> -0.98332177588 None
> bax_C_1J7P_N_H_Ca_mol1 124 MET 653 N
> -0.13370651687 None
> bax_C_1J7P_N_H_Ca_mol1 124 MET 661 H
> -0.41762890604 None
> bax_C_1J7P_N_H_Ca_mol1 126 ARG 689 N
> -0.038212181921 None
> bax_C_1J7P_N_H_Ca_mol1 126 ARG 700 H
> -0.37986098085 None
> bax_C_1J7P_N_H_Ca_mol1 127 GLU 713 N
> 0.63582157322 None
> bax_C_1J7P_N_H_Ca_mol1 127 GLU 722 H
> 0.48346482178 None
> bax_C_1J7P_N_H_Ca_mol1 128 ALA 728 N
> 1.7566240094 None
> bax_C_1J7P_N_H_Ca_mol1 128 ALA 733 H
> 1.5694652222 None
> bax_C_1J7P_N_H_Ca_mol1 130 ILE 750 N
> 1.9914499872 None
> bax_C_1J7P_N_H_Ca_mol1 130 ILE 758 H
> 2.5316890107 None
> bax_C_1J7P_N_H_Ca_mol1 131 ASP 769 N
> 1.4559940851 None
> bax_C_1J7P_N_H_Ca_mol1 131 ASP 777 H
> 1.8661428328 None
> bax_C_1J7P_N_H_Ca_mol1 132 GLY 781 N
> 0.65003087965 None
> bax_C_1J7P_N_H_Ca_mol1 132 GLY 785 H
> 0.91690449156 None
> bax_C_1J7P_N_H_Ca_mol1 143 GLN 939 N
> 3.2096229388 None
> bax_C_1J7P_N_H_Ca_mol1 143 GLN 948 H
> 3.5547526651 None
> bax_C_1J7P_N_H_Ca_mol1 144 MET 956 N
> 3.0579308183 None
> bax_C_1J7P_N_H_Ca_mol1 144 MET 964 H
> 3.5933428117 None
> bax_C_1J7P_N_H_Ca_mol1 145 MET 973 N
> 2.9062016872 None
> bax_C_1J7P_N_H_Ca_mol1 145 MET 981 H
> 3.3750576279 None
> bax_C_1J7P_N_H_Ca_mol1 146 THR 990 N
> 2.1848555929 None
> bax_C_1J7P_N_H_Ca_mol1 146 THR 997 H
> 2.4769802024 None
> bax_C_1J7P_N_H_Ca_mol1 147 ALA 1004 N
> 1.6466129291 None
> bax_C_1J7P_N_H_Ca_mol1 147 ALA 1009 H
> 1.7719619979 None
> bax_C_1J7P_N_H_Ca_mol1 148 LYS 1014 N
> 1.1373876736 None
> bax_C_1J7P_N_H_Ca_mol1 148 LYS 1022 H
> 1.2182451528 None
>
> relax> temperature(id='synth', temp=303.0)
>
> relax> frq.set(id='synth', frq=600000000.0, units='Hz')
>
> relax> n_state_model.select_model(model='fixed')
>
> relax> paramag.centre(pos=[32, -19, 28], atom_id=None, pipe=None,
> verbosity=1, fix=False, ave_pos=True, force=False)
> The paramagnetic centre position will be optimised.
> Paramagnetic centres located at:
>
> Average paramagnetic centre located at:
> [ 32.000, -19.000, 28.000]
>
> Using the average paramagnetic position.
>
> relax> minimise(min_algor='simplex', line_search=None, hessian_mod=None,
> hessian_type=None, func_tol=1e-25, grad_tol=None, max_iter=500,
> constraints=False, scaling=True, verbosity=1)
>
> Simplex minimisation
> ~~~~~~~~~~~~~~~~~~~~
>
> k: 0 xk: [ -0.0001756305, 0.00029242185, -0.000253196,
> 0.000280272, -0.0001431835, 0.32, -0.19,
> 0.28] fk: 301.668474712
> k: 100 xk: [-0.0001789639678, 0.0002852094226, -0.000249316515,
> 0.0002792808075, -0.0001425528677, 0.3246063409, -0.191505204,
> 0.2788052637] fk: 0.372783154266
> k: 200 xk: [-0.0001777500295, 0.0002806747098, -0.0002539048567,
> 0.0002815301273, -0.0001423162123, 0.3254575284, -0.1912782846,
> 0.2783321323] fk: 0.128935858709
> k: 300 xk: [-0.0001776720208, 0.0002787144774, -0.0002531336544,
> 0.000281061882, -0.0001440425241, 0.32547276, -0.1912998547,
> 0.2780946534] fk: 0.0132423523047
> k: 400 xk: [-0.0001772913309, 0.0002788363888, -0.0002524440244,
> 0.000281070228, -0.0001436500388, 0.3254248303, -0.1912446554,
> 0.2780430458] fk: 0.00863256157154
>
> Parameter values: [-0.0001768883874979354, 0.00027879041084436548,
> -0.00025201774907489933, 0.00028099354834758457, -0.00014334277154027213,
> 0.32539846319561427, -0.19122516208922535, 0.27794169939373681]
> Function value: 0.0046551401273271275
> Iterations: 500
> Function calls: 759
> Gradient calls: 0
> Hessian calls: 0
> Warning: Maximum number of iterations reached
>
>
> relax> rdc.set_errors(align_id=None, spin_id1=None, spin_id2=None, sd=1.0)
>
> relax> pcs.set_errors(align_id=None, spin_id=None, sd=0.1)
>
> relax> monte_carlo.setup(number=3)
>
> relax> monte_carlo.create_data(method='back_calc')
>
> relax> monte_carlo.initial_values()
>
> relax> minimise(min_algor='simplex', line_search=None, hessian_mod=None,
> hessian_type=None, func_tol=1e-25, grad_tol=None, max_iter=500,
> constraints=False, scaling=True, verbosity=1)
> Simulation 1
> Simulation 2
> Simulation 3
>
> relax> monte_carlo.error_analysis()
>
> relax> results.write(file='pipe_name\\devnull', dir=None, compress_type=1,
> force=True)
> Opening the null device file for writing.
> Traceback (most recent call last):
> File
> "C:\WinPython27\WinPython-64bit-2.7.4.1\relax\test_suite\system_tests\n_state_model.py",
> line 778, in test_paramag_centre_fit
> self.script_exec(status.install_path +
> sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'n_state_model'+sep+'paramag_centre_fit.py')
> File
> "C:\WinPython27\WinPython-64bit-2.7.4.1\relax\test_suite\gui_tests\base_classes.py",
> line 173, in script_exec
> exec_script(script, space)
> File "C:\WinPython27\WinPython-64bit-2.7.4.1\relax\prompt\interpreter.py",
> line 341, in exec_script
> runpy.run_module(module, globals)
> File
> "C:\WinPython27\WinPython-64bit-2.7.4.1\python-2.7.4.amd64\lib\runpy.py",
> line 180, in run_module
> fname, loader, pkg_name)
> File
> "C:\WinPython27\WinPython-64bit-2.7.4.1\python-2.7.4.amd64\lib\runpy.py",
> line 72, in _run_code
> exec code in run_globals
> File
> "C:\WinPython27\WinPython-64bit-2.7.4.1\relax\test_suite\system_tests\scripts\n_state_model\paramag_centre_fit.py",
> line 121, in <module>
> print("A:\n" % cdp.align_tensors[0])
> TypeError: not all arguments converted during string formatting
>
> ----------------------------------------------------------------------
> Ran 110 tests in 1341.550s
>
> FAILED (errors=1)
>
>
> ===================================
> = Summary of the relax test suite =
> ===================================
>
>
>
> Optional packages/modules
> =========================
>
> No tests skipped due to missing modules.
>
>
>
> Synopsis
> ========
>
> System/functional tests
> ................................................................. [ Failed ]
> Unit tests
> ..................................................................................
> [ OK ]
> GUI tests
> ...............................................................................
> [ Failed ]
> Synopsis
> ................................................................................
> [ Failed ]
>
>
>
>
> _______________________________________________
> relax (http://www.nmr-relax.com)
>
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