test-suite result for relax 32x compilation -- May 14, 2013

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test-suite result for relax 32x compilation

32x, relax

"C:\WinPython27\WinPython-32bit-2.7.4.1\relax>relax --test-suite > relax32_test-suite.txt"

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Echoing of user function calls has been enabled.

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= System / functional tests =

=============================

======================================================================

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

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-32bit-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-32bit-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-32bit-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-32bit-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-32bit-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-32bit-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: 0.0046551401273269696

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-32bit-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-32bit-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-32bit-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-32bit-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-32bit-2.7.4.1\relax\prompt\interpreter.py", line 468, in interact_script

exec_script(script_file, local)

File "C:\WinPython27\WinPython-32bit-2.7.4.1\relax\prompt\interpreter.py", line 341, in exec_script

runpy.run_module(module, globals)

File "C:\WinPython27\WinPython-32bit-2.7.4.1\python-2.7.4\lib\runpy.py", line 180, in run_module

fname, loader, pkg_name)

File "C:\WinPython27\WinPython-32bit-2.7.4.1\python-2.7.4\lib\runpy.py", line 72, in _run_code

exec code in run_globals

File "C:\WinPython27\WinPython-32bit-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 301 tests in 2525.500s

FAILED (errors=1)

==============

= Unit tests =

==============

..................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................

----------------------------------------------------------------------

Ran 1090 tests in 34.946s

=============

= 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-32bit-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)