mailRe: test-suite result for relax 64x compilation


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Posted by Troels Emtekær Linnet on May 15, 2013 - 16:02:
Hi Edward.

I will look into it.

Best
Troels

Troels Emtekær Linnet


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)
>
> This is the relax-devel mailing list
> relax-devel@xxxxxxx
>
> To unsubscribe from this list, get a password
> reminder, or change your subscription options,
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>


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