mailRe: test-suite result for relax 64x compilation


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Posted by Edward d'Auvergne on May 15, 2013 - 12:06:
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 ]




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