#######################################################################
test-suite result for relax_disp 32x compilation
32x, relax_disp
"C:\WinPython27\WinPython-32bit-2.7.4.1\relax_disp>relax --test-suite >
relaxdisp32_test-suite.txt"
---------------------------------------------------------------------------------------------------------------------------
Echoing of user function calls has been enabled.
=============================
= System / functional tests =
=============================
.........................................................................................................................................................................................................E.........................................EEE...........................................................
======================================================================
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/branches/relax_disp
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-32bit-2.7.4.1\\relax_disp\\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_disp\\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_disp\\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_disp\\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_disp\\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_disp\\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: 0.0046551401273271769
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_disp\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_disp\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_disp\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_disp\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_disp\prompt\interpreter.py",
line 468, in interact_script
exec_script(script_file, local)
File
"C:\WinPython27\WinPython-32bit-2.7.4.1\relax_disp\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_disp\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
======================================================================
ERROR: test_exp_fit (test_suite.system_tests.relax_disp.Relax_disp)
Test the relaxation dispersion 'exp_fit' model curve fitting.
----------------------------------------------------------------------
relax> pipe.create(pipe_name='relax_disp', pipe_type='relax_disp',
bundle=None)
relax repository checkout r19681
svn://svn.gna.org/svn/relax/branches/relax_disp
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='base pipe', pipe_type='relax_disp',
bundle='relax_disp')
relax> spin.create(spin_name='N', spin_num=None, res_name='Asp', res_num=1,
mol_name=None)
relax> spin.create(spin_name='N', spin_num=None, res_name='Gly', res_num=2,
mol_name=None)
relax> spin.create(spin_name='N', spin_num=None, res_name='Lys', res_num=3,
mol_name=None)
relax> relax_disp.exp_type(exp_type='r1rho')
R1rho experiments with exponential curves from varying the time of
application of the spin-lock field.
relax> spectrum.read_intensities(file='nu_1kHz_relaxT_0.01.list',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\exp_fit_data',
spectrum_id='nu_1kHz_relaxT_0.01', heteronuc='N', proton='H',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\exp_fit_data\\nu_1kHz_relaxT_0.01.list'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 17214.0
:2@N 44346.0
:3@N 84366.0
relax> spectrum.baseplane_rmsd(error=1000,
spectrum_id='nu_1kHz_relaxT_0.01', spin_id=None)
relax> relax_disp.spin_lock_field(spectrum_id='nu_1kHz_relaxT_0.01',
field=1000.0)
Setting the 'nu_1kHz_relaxT_0.01' spectrum spin-lock field strength to 1.0
kHz.
relax> relax_disp.relax_time(spectrum_id='nu_1kHz_relaxT_0.01', time=0.01)
Setting the 'nu_1kHz_relaxT_0.01' spectrum relaxation time period to 0.01 s.
relax> spectrum.read_intensities(file='nu_1kHz_relaxT_0.02.list',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\exp_fit_data',
spectrum_id='nu_1kHz_relaxT_0.02', heteronuc='N', proton='H',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\exp_fit_data\\nu_1kHz_relaxT_0.02.list'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 14816.0
:2@N 39331.0
:3@N 71177.0
relax> spectrum.baseplane_rmsd(error=1000,
spectrum_id='nu_1kHz_relaxT_0.02', spin_id=None)
relax> relax_disp.spin_lock_field(spectrum_id='nu_1kHz_relaxT_0.02',
field=1000.0)
Setting the 'nu_1kHz_relaxT_0.02' spectrum spin-lock field strength to 1.0
kHz.
relax> relax_disp.relax_time(spectrum_id='nu_1kHz_relaxT_0.02', time=0.02)
Setting the 'nu_1kHz_relaxT_0.02' spectrum relaxation time period to 0.02 s.
relax> spectrum.read_intensities(file='nu_1kHz_relaxT_0.04.list',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\exp_fit_data',
spectrum_id='nu_1kHz_relaxT_0.04', heteronuc='N', proton='H',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\exp_fit_data\\nu_1kHz_relaxT_0.04.list'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 10976.0
:2@N 30939.0
:3@N 50661.0
relax> spectrum.baseplane_rmsd(error=1000,
spectrum_id='nu_1kHz_relaxT_0.04', spin_id=None)
relax> relax_disp.spin_lock_field(spectrum_id='nu_1kHz_relaxT_0.04',
field=1000.0)
Setting the 'nu_1kHz_relaxT_0.04' spectrum spin-lock field strength to 1.0
kHz.
relax> relax_disp.relax_time(spectrum_id='nu_1kHz_relaxT_0.04', time=0.04)
Setting the 'nu_1kHz_relaxT_0.04' spectrum relaxation time period to 0.04 s.
relax> spectrum.read_intensities(file='nu_1kHz_relaxT_0.06.list',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\exp_fit_data',
spectrum_id='nu_1kHz_relaxT_0.06', heteronuc='N', proton='H',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\exp_fit_data\\nu_1kHz_relaxT_0.06.list'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 8131.0
:2@N 24337.0
:3@N 36059.0
relax> spectrum.baseplane_rmsd(error=1000,
spectrum_id='nu_1kHz_relaxT_0.06', spin_id=None)
relax> relax_disp.spin_lock_field(spectrum_id='nu_1kHz_relaxT_0.06',
field=1000.0)
Setting the 'nu_1kHz_relaxT_0.06' spectrum spin-lock field strength to 1.0
kHz.
relax> relax_disp.relax_time(spectrum_id='nu_1kHz_relaxT_0.06', time=0.06)
Setting the 'nu_1kHz_relaxT_0.06' spectrum relaxation time period to 0.06 s.
relax> spectrum.read_intensities(file='nu_1kHz_relaxT_0.08.list',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\exp_fit_data',
spectrum_id='nu_1kHz_relaxT_0.08', heteronuc='N', proton='H',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\exp_fit_data\\nu_1kHz_relaxT_0.08.list'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 6023.0
:2@N 19144.0
:3@N 25666.0
relax> spectrum.baseplane_rmsd(error=1000,
spectrum_id='nu_1kHz_relaxT_0.08', spin_id=None)
relax> relax_disp.spin_lock_field(spectrum_id='nu_1kHz_relaxT_0.08',
field=1000.0)
Setting the 'nu_1kHz_relaxT_0.08' spectrum spin-lock field strength to 1.0
kHz.
relax> relax_disp.relax_time(spectrum_id='nu_1kHz_relaxT_0.08', time=0.08)
Setting the 'nu_1kHz_relaxT_0.08' spectrum relaxation time period to 0.08 s.
relax> spectrum.read_intensities(file='nu_1kHz_relaxT_0.10.list',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\exp_fit_data',
spectrum_id='nu_1kHz_relaxT_0.10', heteronuc='N', proton='H',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\exp_fit_data\\nu_1kHz_relaxT_0.10.list'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 4462.0
:2@N 15059.0
:3@N 18268.0
relax> spectrum.baseplane_rmsd(error=1000,
spectrum_id='nu_1kHz_relaxT_0.10', spin_id=None)
relax> relax_disp.spin_lock_field(spectrum_id='nu_1kHz_relaxT_0.10',
field=1000.0)
Setting the 'nu_1kHz_relaxT_0.10' spectrum spin-lock field strength to 1.0
kHz.
relax> relax_disp.relax_time(spectrum_id='nu_1kHz_relaxT_0.10', time=0.1)
Setting the 'nu_1kHz_relaxT_0.10' spectrum relaxation time period to 0.1 s.
relax> spectrum.read_intensities(file='nu_1kHz_relaxT_0.12.list',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\exp_fit_data',
spectrum_id='nu_1kHz_relaxT_0.12', heteronuc='N', proton='H',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\exp_fit_data\\nu_1kHz_relaxT_0.12.list'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 3305.0
:2@N 11846.0
:3@N 13002.0
relax> spectrum.baseplane_rmsd(error=1000,
spectrum_id='nu_1kHz_relaxT_0.12', spin_id=None)
relax> relax_disp.spin_lock_field(spectrum_id='nu_1kHz_relaxT_0.12',
field=1000.0)
Setting the 'nu_1kHz_relaxT_0.12' spectrum spin-lock field strength to 1.0
kHz.
relax> relax_disp.relax_time(spectrum_id='nu_1kHz_relaxT_0.12', time=0.12)
Setting the 'nu_1kHz_relaxT_0.12' spectrum relaxation time period to 0.12 s.
relax> spectrum.read_intensities(file='nu_2kHz_relaxT_0.01.list',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\exp_fit_data',
spectrum_id='nu_2kHz_relaxT_0.01', heteronuc='N', proton='H',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\exp_fit_data\\nu_2kHz_relaxT_0.01.list'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 22620.0
:2@N 45687.0
:3@N 87737.0
relax> spectrum.baseplane_rmsd(error=1000,
spectrum_id='nu_2kHz_relaxT_0.01', spin_id=None)
relax> relax_disp.spin_lock_field(spectrum_id='nu_2kHz_relaxT_0.01',
field=2000.0)
Setting the 'nu_2kHz_relaxT_0.01' spectrum spin-lock field strength to 2.0
kHz.
relax> relax_disp.relax_time(spectrum_id='nu_2kHz_relaxT_0.01', time=0.01)
Setting the 'nu_2kHz_relaxT_0.01' spectrum relaxation time period to 0.01 s.
relax> spectrum.read_intensities(file='nu_2kHz_relaxT_0.02.list',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\exp_fit_data',
spectrum_id='nu_2kHz_relaxT_0.02', heteronuc='N', proton='H',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\exp_fit_data\\nu_2kHz_relaxT_0.02.list'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 20468.0
:2@N 40928.0
:3@N 80185.0
relax> spectrum.baseplane_rmsd(error=1000,
spectrum_id='nu_2kHz_relaxT_0.02', spin_id=None)
relax> relax_disp.spin_lock_field(spectrum_id='nu_2kHz_relaxT_0.02',
field=2000.0)
Setting the 'nu_2kHz_relaxT_0.02' spectrum spin-lock field strength to 2.0
kHz.
relax> relax_disp.relax_time(spectrum_id='nu_2kHz_relaxT_0.02', time=0.02)
Setting the 'nu_2kHz_relaxT_0.02' spectrum relaxation time period to 0.02 s.
relax> spectrum.read_intensities(file='nu_2kHz_relaxT_0.04.list',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\exp_fit_data',
spectrum_id='nu_2kHz_relaxT_0.04', heteronuc='N', proton='H',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\exp_fit_data\\nu_2kHz_relaxT_0.04.list'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 16758.0
:2@N 32845.0
:3@N 66976.0
relax> spectrum.baseplane_rmsd(error=1000,
spectrum_id='nu_2kHz_relaxT_0.04', spin_id=None)
relax> relax_disp.spin_lock_field(spectrum_id='nu_2kHz_relaxT_0.04',
field=2000.0)
Setting the 'nu_2kHz_relaxT_0.04' spectrum spin-lock field strength to 2.0
kHz.
relax> relax_disp.relax_time(spectrum_id='nu_2kHz_relaxT_0.04', time=0.04)
Setting the 'nu_2kHz_relaxT_0.04' spectrum relaxation time period to 0.04 s.
relax> spectrum.read_intensities(file='nu_2kHz_relaxT_0.06.list',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\exp_fit_data',
spectrum_id='nu_2kHz_relaxT_0.06', heteronuc='N', proton='H',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\exp_fit_data\\nu_2kHz_relaxT_0.06.list'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 13720.0
:2@N 26359.0
:3@N 55943.0
relax> spectrum.baseplane_rmsd(error=1000,
spectrum_id='nu_2kHz_relaxT_0.06', spin_id=None)
relax> relax_disp.spin_lock_field(spectrum_id='nu_2kHz_relaxT_0.06',
field=2000.0)
Setting the 'nu_2kHz_relaxT_0.06' spectrum spin-lock field strength to 2.0
kHz.
relax> relax_disp.relax_time(spectrum_id='nu_2kHz_relaxT_0.06', time=0.06)
Setting the 'nu_2kHz_relaxT_0.06' spectrum relaxation time period to 0.06 s.
relax> spectrum.read_intensities(file='nu_2kHz_relaxT_0.08.list',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\exp_fit_data',
spectrum_id='nu_2kHz_relaxT_0.08', heteronuc='N', proton='H',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\exp_fit_data\\nu_2kHz_relaxT_0.08.list'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 11233.0
:2@N 21153.0
:3@N 46728.0
relax> spectrum.baseplane_rmsd(error=1000,
spectrum_id='nu_2kHz_relaxT_0.08', spin_id=None)
relax> relax_disp.spin_lock_field(spectrum_id='nu_2kHz_relaxT_0.08',
field=2000.0)
Setting the 'nu_2kHz_relaxT_0.08' spectrum spin-lock field strength to 2.0
kHz.
relax> relax_disp.relax_time(spectrum_id='nu_2kHz_relaxT_0.08', time=0.08)
Setting the 'nu_2kHz_relaxT_0.08' spectrum relaxation time period to 0.08 s.
relax> spectrum.read_intensities(file='nu_2kHz_relaxT_0.10.list',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\exp_fit_data',
spectrum_id='nu_2kHz_relaxT_0.10', heteronuc='N', proton='H',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\exp_fit_data\\nu_2kHz_relaxT_0.10.list'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 9196.0
:2@N 16976.0
:3@N 39030.0
relax> spectrum.baseplane_rmsd(error=1000,
spectrum_id='nu_2kHz_relaxT_0.10', spin_id=None)
relax> relax_disp.spin_lock_field(spectrum_id='nu_2kHz_relaxT_0.10',
field=2000.0)
Setting the 'nu_2kHz_relaxT_0.10' spectrum spin-lock field strength to 2.0
kHz.
relax> relax_disp.relax_time(spectrum_id='nu_2kHz_relaxT_0.10', time=0.1)
Setting the 'nu_2kHz_relaxT_0.10' spectrum relaxation time period to 0.1 s.
relax> spectrum.read_intensities(file='nu_2kHz_relaxT_0.12.list',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\exp_fit_data',
spectrum_id='nu_2kHz_relaxT_0.12', heteronuc='N', proton='H',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\exp_fit_data\\nu_2kHz_relaxT_0.12.list'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 7529.0
:2@N 13623.0
:3@N 32601.0
relax> spectrum.baseplane_rmsd(error=1000,
spectrum_id='nu_2kHz_relaxT_0.12', spin_id=None)
relax> relax_disp.spin_lock_field(spectrum_id='nu_2kHz_relaxT_0.12',
field=2000.0)
Setting the 'nu_2kHz_relaxT_0.12' spectrum spin-lock field strength to 2.0
kHz.
relax> relax_disp.relax_time(spectrum_id='nu_2kHz_relaxT_0.12', time=0.12)
Setting the 'nu_2kHz_relaxT_0.12' spectrum relaxation time period to 0.12 s.
relax> relax_disp.cluster(cluster_id='test', spin_id=':1')
relax> relax_disp.cluster(cluster_id='cluster', spin_id=':1,3@N')
=======================================
= Relaxation dispersion auto-analysis =
=======================================
relax> spectrum.error_analysis(subset=['nu_1kHz_relaxT_0.01',
'nu_1kHz_relaxT_0.02', 'nu_1kHz_relaxT_0.04', 'nu_1kHz_relaxT_0.06',
'nu_1kHz_relaxT_0.08', 'nu_1kHz_relaxT_0.10', 'nu_1kHz_relaxT_0.12'])
Intensity measure: Peak heights.
Replicated spectra: No.
Spectra ID subset ignored.
relax> spectrum.error_analysis(subset=['nu_2kHz_relaxT_0.01',
'nu_2kHz_relaxT_0.02', 'nu_2kHz_relaxT_0.04', 'nu_2kHz_relaxT_0.06',
'nu_2kHz_relaxT_0.08', 'nu_2kHz_relaxT_0.10', 'nu_2kHz_relaxT_0.12'])
Intensity measure: Peak heights.
Replicated spectra: No.
Spectra ID subset ignored.
---------------------
- The 'R2eff' model -
---------------------
relax> pipe.copy(pipe_from='base pipe', pipe_to='R2eff',
bundle_to='relax_disp')
relax> pipe.switch(pipe_name='R2eff')
relax> relax_disp.select_model(model='R2eff')
R2eff/R1rho value and error determination.
relax> grid_search(lower=None, upper=None, inc=3, constraints=True,
verbosity=1)
Fitting to spin :1@N, dispersion point 1000.0
---------------------------------------------
Unconstrained grid search size: 9 (constraints may decrease this size).
Grid search
~~~~~~~~~~~
Searching through 9 grid nodes.
Traceback (most recent call last):
File
"C:\WinPython27\WinPython-32bit-2.7.4.1\relax_disp\test_suite\system_tests\relax_disp.py",
line 89, in test_exp_fit
self.interpreter.run(script_file=status.install_path +
sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'relax_disp'+sep+'exp_fit.py')
File
"C:\WinPython27\WinPython-32bit-2.7.4.1\relax_disp\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_disp\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_disp\prompt\interpreter.py",
line 468, in interact_script
exec_script(script_file, local)
File
"C:\WinPython27\WinPython-32bit-2.7.4.1\relax_disp\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_disp\test_suite\system_tests\scripts\relax_disp\exp_fit.py",
line 89, in <module>
Relax_disp(pipe_name=pipe_name, pipe_bundle=pipe_bundle,
results_dir=ds.tmpdir, models=MODELS, grid_inc=GRID_INC, mc_sim_num=MC_NUM)
File
"C:\WinPython27\WinPython-32bit-2.7.4.1\relax_disp\auto_analyses\relax_disp.py",
line 87, in __init__
self.run()
File
"C:\WinPython27\WinPython-32bit-2.7.4.1\relax_disp\auto_analyses\relax_disp.py",
line 196, in run
self.optimise()
File
"C:\WinPython27\WinPython-32bit-2.7.4.1\relax_disp\auto_analyses\relax_disp.py",
line 155, in optimise
self.interpreter.grid_search(inc=self.grid_inc)
File
"C:\WinPython27\WinPython-32bit-2.7.4.1\relax_disp\prompt\uf_objects.py",
line 221, in __call__
self._backend(*new_args, **uf_kargs)
File
"C:\WinPython27\WinPython-32bit-2.7.4.1\relax_disp\pipe_control\minimise.py",
line 140, in grid_search
grid_search(lower=lower, upper=upper, inc=inc, constraints=constraints,
verbosity=verbosity)
File
"C:\WinPython27\WinPython-32bit-2.7.4.1\relax_disp\specific_analyses\relax_disp\__init__.py",
line 927, in grid_search
self.minimise(min_algor='grid', lower=lower, upper=upper, inc=inc,
constraints=constraints, verbosity=verbosity, sim_index=sim_index)
File
"C:\WinPython27\WinPython-32bit-2.7.4.1\relax_disp\specific_analyses\relax_disp\__init__.py",
line 991, in minimise
self._minimise_r2eff(min_algor=min_algor, min_options=min_options,
func_tol=func_tol, grad_tol=grad_tol, max_iterations=max_iterations,
constraints=constraints, scaling=scaling, verbosity=verbosity,
sim_index=sim_index, lower=lower, upper=upper, inc=inc)
File
"C:\WinPython27\WinPython-32bit-2.7.4.1\relax_disp\specific_analyses\relax_disp\__init__.py",
line 522, in _minimise_r2eff
results = grid(func=func, args=(), num_incs=inc_new, lower=lower_new,
upper=upper_new, A=A, b=b, verbosity=verbosity)
File
"C:\WinPython27\WinPython-32bit-2.7.4.1\python-2.7.4\lib\site-packages\minfx\grid.py",
line 191, in grid
ci = c(params)
File
"C:\WinPython27\WinPython-32bit-2.7.4.1\python-2.7.4\lib\site-packages\minfx\constraint_linear.py",
line 75, in func
return dot(self.A, x) - self.b
ValueError: matrices are not aligned
======================================================================
ERROR: test_hansen_cpmg_data_fast_2site
(test_suite.system_tests.relax_disp.Relax_disp)
Optimisation of Dr. Flemming Hansen's CPMG data to the fast 2-site
dispersion model.
----------------------------------------------------------------------
relax> pipe.create(pipe_name='relax_disp', pipe_type='relax_disp',
bundle=None)
relax repository checkout r19681
svn://svn.gna.org/svn/relax/branches/relax_disp
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='base pipe', pipe_type='relax_disp',
bundle='relax_disp')
relax> sequence.read(file='fake_sequence.in',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
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-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\fake_sequence.in'
for reading.
# mol_name res_num res_name spin_num spin_name
None 1 GLY None None
None 2 GLY None None
None 3 GLY None None
None 4 GLY None None
None 5 GLY None None
None 6 GLY None None
None 7 GLY None None
None 8 GLY None None
None 9 GLY None None
None 10 GLY None None
None 11 GLY None None
None 12 GLY None None
None 13 GLY None None
None 14 GLY None None
None 15 GLY None None
None 16 GLY None None
None 17 GLY None None
None 18 GLY None None
None 19 GLY None None
None 20 GLY None None
None 21 GLY None None
None 22 GLY None None
None 23 GLY None None
None 24 GLY None None
None 25 GLY None None
None 26 GLY None None
None 27 GLY None None
None 28 GLY None None
None 29 GLY None None
None 30 GLY None None
None 31 GLY None None
None 32 GLY None None
None 33 GLY None None
None 34 GLY None None
None 35 GLY None None
None 36 GLY None None
None 37 GLY None None
None 38 GLY None None
None 39 GLY None None
None 40 GLY None None
None 41 GLY None None
None 42 GLY None None
None 43 GLY None None
None 44 GLY None None
None 45 GLY None None
None 46 GLY None None
None 47 GLY None None
None 48 GLY None None
None 49 GLY None None
None 50 GLY None None
None 51 GLY None None
None 52 GLY None None
None 53 GLY None None
None 54 GLY None None
None 55 GLY None None
None 56 GLY None None
None 57 GLY None None
None 58 GLY None None
None 59 GLY None None
None 60 GLY None None
None 61 GLY None None
None 62 GLY None None
None 63 GLY None None
None 64 GLY None None
None 65 GLY None None
None 66 GLY None None
None 67 GLY None None
None 68 GLY None None
None 69 GLY None None
None 70 GLY None None
None 71 GLY None None
None 72 GLY None None
None 73 GLY None None
relax> spin.name(name='N', spin_id=None, force=False)
relax> relax_disp.exp_type(exp_type='cpmg fixed')
CPMG experiments with a fixed relaxation period.
relax> spectrum.read_intensities(file='500_MHz\\reference.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='500_reference.in', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\500_MHz\\reference.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 19312.608
:2@N 40148.897
:3@N 40068.959
:4@N 51701.544
:5@N 29811.94
:6@N 5990.5349
:7@N 48753.25
:8@N 38628.954
:10@N 36604.809
:11@N 50984.946
:12@N 40394.627
:13@N 46505.888
:14@N 42325.073
:15@N 34883.499
:16@N 44593.269
:17@N 41805.531
:18@N 39546.218
:19@N 42535.101
:20@N 33680.308
:21@N 32571.258
:22@N 41089.662
:23@N 41548.982
:24@N 28119.249
:25@N 40710.101
:26@N 32342.841
:29@N 37797.18
:31@N 38850.677
:32@N 42320.977
:33@N 42762.184
:34@N 38715.5
:35@N 35825.727
:36@N 35094.871
:37@N 40885.27
:38@N 38635.076
:39@N 44639.246
:40@N 33650.055
:41@N 38123.128
:42@N 43478.12
:43@N 42545.592
:44@N 57807.407
:45@N 32803.021
:46@N 39211.095
:47@N 39512.868
:48@N 38979.349
:49@N 45118.083
:50@N 39622.685
:51@N 39847.255
:52@N 33648.739
:53@N 29973.27
:55@N 36640.166
:56@N 40903.67
:57@N 38805.298
:58@N 44369.278
:59@N 40469.072
:60@N 39410.204
:61@N 34241.94
:62@N 46560.353
:63@N 46670.542
:64@N 34428.285
:65@N 37634.449
:66@N 46469.294
:67@N 30469.201
:70@N 25707.455
:71@N 39274.345
:72@N 27308.616
:73@N 17387.446
relax> relax_disp.cpmg_frq(spectrum_id='500_reference.in', cpmg_frq=None)
Setting the '500_reference.in' spectrum CPMG frequency None Hz.
relax> frq.set(id='500_reference.in', frq=500000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='500_reference.in', time=0.03)
Setting the '500_reference.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='500_MHz\\66.667.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='500_66.667.in', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\500_MHz\\66.667.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 9900.7022
:2@N 35082.951
:3@N 34698.901
:4@N 49187.324
:5@N 20351.238
:6@N 5710.9091
:7@N 47336.223
:8@N 31282.912
:10@N 30419.45
:11@N 46452.533
:12@N 34508.147
:13@N 45737.759
:14@N 34810.511
:15@N 29116.56
:16@N 40674.88
:17@N 34723.441
:18@N 32992.337
:19@N 35791.189
:20@N 27974.385
:21@N 25031.944
:22@N 34304.904
:23@N 33311.504
:24@N 23763.947
:25@N 34387.713
:26@N 23069.329
:29@N 31328.299
:31@N 31271.419
:32@N 32851.455
:33@N 34798.202
:34@N 31112.133
:35@N 29864.219
:36@N 30235.206
:37@N 33942.608
:38@N 31757.892
:39@N 34647.671
:40@N 27645.398
:41@N 30980.275
:42@N 35928.316
:43@N 35214.012
:44@N 47662.762
:45@N 26858.976
:46@N 31922.752
:47@N 32314.465
:48@N 32037.09
:49@N 40799.971
:50@N 33009.785
:51@N 32308.364
:52@N 21254.47
:53@N 23923.71
:55@N 26356.81
:56@N 35120.021
:57@N 33094.377
:58@N 37284.195
:59@N 32795.126
:60@N 31782.679
:61@N 22312.18
:62@N 40345.67
:63@N 36246.49
:64@N 23854.184
:65@N 29709.057
:66@N 41026.639
:67@N 15402.599
:70@N 15885.628
:71@N 31792.844
:72@N 15189.406
:73@N 15887.294
relax> relax_disp.cpmg_frq(spectrum_id='500_66.667.in', cpmg_frq=66.6666)
Setting the '500_66.667.in' spectrum CPMG frequency 66.6666 Hz.
relax> frq.set(id='500_66.667.in', frq=500000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='500_66.667.in', time=0.03)
Setting the '500_66.667.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='500_MHz\\133.33.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='500_133.33.in', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\500_MHz\\133.33.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 10761.746
:2@N 35189.608
:3@N 34386.782
:4@N 49198.165
:5@N 20658.284
:6@N 5770.0454
:7@N 47397.777
:8@N 31539.594
:10@N 30411.779
:11@N 46551.977
:12@N 34602.563
:13@N 45555.624
:14@N 34673.727
:15@N 29082.064
:16@N 40524.834
:17@N 34674.498
:18@N 32867.063
:19@N 35725.976
:20@N 27881.892
:21@N 25271.765
:22@N 34180.29
:23@N 33711.569
:24@N 23898.313
:25@N 34467.956
:26@N 23518.162
:29@N 31480.986
:31@N 31480.755
:32@N 33305.656
:33@N 34724.372
:34@N 31186.862
:35@N 29919.369
:36@N 30288.367
:37@N 33698.034
:38@N 31698.505
:39@N 34734.002
:40@N 27647.328
:41@N 31228.077
:42@N 35868.98
:43@N 35032.127
:44@N 47280.704
:45@N 26986.381
:46@N 31716.724
:47@N 32420.493
:48@N 32150.538
:49@N 41049.719
:50@N 33248.614
:51@N 32589.394
:52@N 22159.391
:53@N 24553.403
:55@N 27185.427
:56@N 35432.238
:57@N 33135.283
:58@N 37501.374
:59@N 32863.949
:60@N 31910.268
:61@N 23045.149
:62@N 40285.41
:63@N 36900.213
:64@N 24593.52
:65@N 30107.657
:66@N 41152.791
:67@N 15388.144
:70@N 16627.668
:71@N 31972.777
:72@N 15490.596
:73@N 15466.502
relax> relax_disp.cpmg_frq(spectrum_id='500_133.33.in', cpmg_frq=133.3333)
Setting the '500_133.33.in' spectrum CPMG frequency 133.3333 Hz.
relax> frq.set(id='500_133.33.in', frq=500000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='500_133.33.in', time=0.03)
Setting the '500_133.33.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='500_MHz\\133.33.in.bis_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='500_133.33.in.bis', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\500_MHz\\133.33.in.bis_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 10237.749
:2@N 35115.182
:3@N 34483.566
:4@N 49357.169
:5@N 20858.677
:6@N 5799.1615
:7@N 47226.766
:8@N 31616.322
:10@N 30402.288
:11@N 46563.217
:12@N 34478.415
:13@N 45699.013
:14@N 34634.326
:15@N 29270.708
:16@N 40661.187
:17@N 34832.147
:18@N 33074.131
:19@N 35694.532
:20@N 27735.73
:21@N 25312.011
:22@N 34278.2
:23@N 33696.919
:24@N 23769.719
:25@N 34478.802
:26@N 23687.365
:29@N 31553.164
:31@N 31536.164
:32@N 33141.571
:33@N 34754.18
:34@N 31526.214
:35@N 29998.92
:36@N 30661.446
:37@N 34089.567
:38@N 31611.156
:39@N 34609.443
:40@N 27502.562
:41@N 31410.698
:42@N 35821.846
:43@N 34944.573
:44@N 47517.543
:45@N 26667.588
:46@N 32116.166
:47@N 32182.741
:48@N 31991.169
:49@N 40931.436
:50@N 33075.9
:51@N 32600.062
:52@N 22125.916
:53@N 24474.87
:55@N 27007.014
:56@N 35337.864
:57@N 33296.04
:58@N 37717.953
:59@N 32995.944
:60@N 32055.487
:61@N 23094.687
:62@N 40518.316
:63@N 36779.928
:64@N 24385.052
:65@N 29733.432
:66@N 41334.449
:67@N 15688.498
:70@N 16276.208
:71@N 32117.182
:72@N 15424.051
:73@N 15564.511
relax> relax_disp.cpmg_frq(spectrum_id='500_133.33.in.bis',
cpmg_frq=133.3333)
Setting the '500_133.33.in.bis' spectrum CPMG frequency 133.3333 Hz.
relax> frq.set(id='500_133.33.in.bis', frq=500000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='500_133.33.in.bis', time=0.03)
Setting the '500_133.33.in.bis' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='500_MHz\\200.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='500_200.in', heteronuc='N', proton='HN', int_method='height',
int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None,
res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None,
spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\500_MHz\\200.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 10888.429
:2@N 35467.932
:3@N 34607.447
:4@N 49361.759
:5@N 21223.418
:6@N 5717.5072
:7@N 47197.448
:8@N 31438.149
:10@N 30261.119
:11@N 46481.178
:12@N 34871.209
:13@N 45650.307
:14@N 34960.732
:15@N 29087.85
:16@N 40717.951
:17@N 34998.175
:18@N 32995.257
:19@N 35928.995
:20@N 27880.153
:21@N 25319.212
:22@N 34197.384
:23@N 33766.862
:24@N 23267.587
:25@N 34389.283
:26@N 23971.962
:29@N 31566.739
:31@N 31611.202
:32@N 34098.002
:33@N 34954.805
:34@N 31426.964
:35@N 29904.048
:36@N 30443.127
:37@N 33809.693
:38@N 31814.396
:39@N 35078.168
:40@N 27507.258
:41@N 31174.9
:42@N 36015.254
:43@N 35144.294
:44@N 47708.39
:45@N 27016.343
:46@N 31887.268
:47@N 32211.815
:48@N 31942.344
:49@N 41070.773
:50@N 33263.327
:51@N 32613.384
:52@N 22558.714
:53@N 24618.299
:55@N 27486.123
:56@N 35098.489
:57@N 32928.694
:58@N 37517.605
:59@N 32851.555
:60@N 32138.366
:61@N 23755.66
:62@N 40743.725
:63@N 37307.441
:64@N 25034.009
:65@N 30213.178
:66@N 41591.461
:67@N 16160.132
:70@N 16710.653
:71@N 32347.697
:72@N 16024.446
:73@N 15026.479
relax> relax_disp.cpmg_frq(spectrum_id='500_200.in', cpmg_frq=200.0)
Setting the '500_200.in' spectrum CPMG frequency 200.0 Hz.
relax> frq.set(id='500_200.in', frq=500000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='500_200.in', time=0.03)
Setting the '500_200.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='500_MHz\\266.67.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='500_266.67.in', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\500_MHz\\266.67.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 11214.928
:2@N 35356.294
:3@N 34495.396
:4@N 49169.489
:5@N 22283.13
:6@N 5663.9173
:7@N 47364.502
:8@N 31981.921
:10@N 30516.955
:11@N 46578.416
:12@N 34661.264
:13@N 45738.883
:14@N 35221.11
:15@N 29138.036
:16@N 40723.683
:17@N 34633.746
:18@N 33001.016
:19@N 35941.515
:20@N 27830.59
:21@N 25718.79
:22@N 34176.508
:23@N 33851.606
:24@N 23500.503
:25@N 34581.928
:26@N 24222.222
:29@N 31490.148
:31@N 31928.404
:32@N 34046.294
:33@N 35157.286
:34@N 31751.618
:35@N 29916.243
:36@N 30544.772
:37@N 33767.862
:38@N 31890.577
:39@N 35300.884
:40@N 27599.689
:41@N 31387.481
:42@N 36344.216
:43@N 35243.913
:44@N 47411.735
:45@N 26917.319
:46@N 31890.737
:47@N 32337.651
:48@N 32046.044
:49@N 41110.72
:50@N 33201.486
:51@N 32858.066
:52@N 23076.906
:53@N 24545.609
:55@N 28118.8
:56@N 35387.219
:57@N 33182.18
:58@N 37615.397
:59@N 33164.718
:60@N 32409.32
:61@N 24382.992
:62@N 40796.258
:63@N 37682.346
:64@N 25554.872
:65@N 30626.445
:66@N 41674.944
:67@N 16732.095
:70@N 17581.482
:71@N 32478.272
:72@N 16854.22
:73@N 15165.716
relax> relax_disp.cpmg_frq(spectrum_id='500_266.67.in', cpmg_frq=266.6666)
Setting the '500_266.67.in' spectrum CPMG frequency 266.6666 Hz.
relax> frq.set(id='500_266.67.in', frq=500000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='500_266.67.in', time=0.03)
Setting the '500_266.67.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='500_MHz\\333.33.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='500_333.33.in', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\500_MHz\\333.33.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 11262.601
:2@N 35348.147
:3@N 34604.677
:4@N 49239.453
:5@N 22913.341
:6@N 5616.949
:7@N 47354.657
:8@N 32122.346
:10@N 30481.41
:11@N 46442.264
:12@N 34655.558
:13@N 45588.346
:14@N 35155.624
:15@N 29278.907
:16@N 40587.178
:17@N 34618.898
:18@N 33313.172
:19@N 35947.064
:20@N 28064.838
:21@N 25662.331
:22@N 34322.769
:23@N 33933.046
:24@N 23506.048
:25@N 34402.485
:26@N 24601.355
:29@N 31663.805
:31@N 32060.725
:32@N 34449.932
:33@N 35015.362
:34@N 31633.005
:35@N 29978.616
:36@N 30490.347
:37@N 33874.394
:38@N 31981.225
:39@N 35803.832
:40@N 27520.901
:41@N 31202.877
:42@N 36274.12
:43@N 34985.652
:44@N 47510.978
:45@N 26757.426
:46@N 32202.767
:47@N 32633.932
:48@N 32296.502
:49@N 41271.478
:50@N 33208.906
:51@N 32784.318
:52@N 23878.487
:53@N 24888.333
:55@N 28283.422
:56@N 35173.784
:57@N 32972.922
:58@N 37690.995
:59@N 33232.859
:60@N 32505.288
:61@N 24784.761
:62@N 40733.399
:63@N 37572.393
:64@N 26280.771
:65@N 30800.157
:66@N 41696.482
:67@N 17481.087
:70@N 17741.116
:71@N 32488.116
:72@N 17577.352
:73@N 15437.358
relax> relax_disp.cpmg_frq(spectrum_id='500_333.33.in', cpmg_frq=333.3333)
Setting the '500_333.33.in' spectrum CPMG frequency 333.3333 Hz.
relax> frq.set(id='500_333.33.in', frq=500000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='500_333.33.in', time=0.03)
Setting the '500_333.33.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='500_MHz\\400.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='500_400.in', heteronuc='N', proton='HN', int_method='height',
int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None,
res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None,
spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\500_MHz\\400.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 12383.442
:2@N 35336.594
:3@N 34669.264
:4@N 49382.8
:5@N 23153.625
:6@N 5665.7332
:7@N 47430.833
:8@N 32284.123
:10@N 30376.968
:11@N 46425.353
:12@N 34760.99
:13@N 45532.87
:14@N 34981.831
:15@N 29077.479
:16@N 40553.402
:17@N 34704.842
:18@N 32976.012
:19@N 35895.805
:20@N 27956.62
:21@N 25918.648
:22@N 34019.792
:23@N 34162.806
:24@N 23964.747
:25@N 34472.847
:26@N 24931.742
:29@N 31678.03
:31@N 32257.304
:32@N 34641.158
:33@N 34920.995
:34@N 31698.964
:35@N 30094.224
:36@N 30569.033
:37@N 33789.928
:38@N 32029.135
:39@N 35660.421
:40@N 27465.122
:41@N 31334.874
:42@N 36348.691
:43@N 35184.559
:44@N 47581.979
:45@N 27061.032
:46@N 32385.033
:47@N 32726.104
:48@N 32377.757
:49@N 41070.994
:50@N 33358.212
:51@N 32699.334
:52@N 24557.264
:53@N 24739.011
:55@N 28764.564
:56@N 35137.972
:57@N 33236.963
:58@N 37882.509
:59@N 33195.542
:60@N 32597.454
:61@N 25378.129
:62@N 40911.669
:63@N 38315.531
:64@N 26241.066
:65@N 30681.602
:66@N 41759.708
:67@N 18228.587
:70@N 18430.466
:71@N 32799.529
:72@N 17979.475
:73@N 15219.128
relax> relax_disp.cpmg_frq(spectrum_id='500_400.in', cpmg_frq=400.0)
Setting the '500_400.in' spectrum CPMG frequency 400.0 Hz.
relax> frq.set(id='500_400.in', frq=500000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='500_400.in', time=0.03)
Setting the '500_400.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='500_MHz\\466.67.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='500_466.67.in', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\500_MHz\\466.67.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 12868.106
:2@N 35562.12
:3@N 34612.37
:4@N 49356.864
:5@N 23704.213
:6@N 5836.0014
:7@N 47234.342
:8@N 32470.039
:10@N 30454.05
:11@N 46422.804
:12@N 35025.756
:13@N 45629.497
:14@N 35170.803
:15@N 29193.404
:16@N 40506.252
:17@N 34605.678
:18@N 33344.466
:19@N 36023.125
:20@N 28067.372
:21@N 26130.517
:22@N 34232.159
:23@N 33994.553
:24@N 23771.052
:25@N 34479.224
:26@N 25496.801
:29@N 31341.912
:31@N 32275.286
:32@N 34908.256
:33@N 34953.008
:34@N 31816.595
:35@N 30018.187
:36@N 30612.704
:37@N 33677.06
:38@N 32259.521
:39@N 35805.162
:40@N 27770.911
:41@N 31583.583
:42@N 36156.365
:43@N 35264.379
:44@N 47422.972
:45@N 27017.903
:46@N 32440.694
:47@N 32607.873
:48@N 32160.275
:49@N 41191.962
:50@N 33092.055
:51@N 33039.612
:52@N 25093.487
:53@N 25003.674
:55@N 29134.084
:56@N 35168.62
:57@N 33079.058
:58@N 37605.257
:59@N 33509.232
:60@N 32550.723
:61@N 25789.316
:62@N 40761.413
:63@N 38073.21
:64@N 26478.705
:65@N 30848.596
:66@N 41693.697
:67@N 18815.334
:70@N 18723.854
:71@N 33034.747
:72@N 19245.661
:73@N 15467.302
relax> relax_disp.cpmg_frq(spectrum_id='500_466.67.in', cpmg_frq=466.6666)
Setting the '500_466.67.in' spectrum CPMG frequency 466.6666 Hz.
relax> frq.set(id='500_466.67.in', frq=500000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='500_466.67.in', time=0.03)
Setting the '500_466.67.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='500_MHz\\533.33.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='500_533.33.in', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\500_MHz\\533.33.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 13080.323
:2@N 35456.811
:3@N 34688.595
:4@N 49171.379
:5@N 24066.833
:6@N 5600.9486
:7@N 47201.877
:8@N 32169.933
:10@N 30384.884
:11@N 46508.976
:12@N 34909.926
:13@N 45627.022
:14@N 35197.382
:15@N 29317.401
:16@N 40629.263
:17@N 34680.042
:18@N 32911.329
:19@N 35841.246
:20@N 27979.913
:21@N 26252.021
:22@N 34282.392
:23@N 34355.465
:24@N 23645.647
:25@N 34595.258
:26@N 25597.138
:29@N 31885.397
:31@N 31931.509
:32@N 35110.471
:33@N 35384.239
:34@N 31941.206
:35@N 30082.748
:36@N 30501.993
:37@N 33945.871
:38@N 32132.462
:39@N 36085.601
:40@N 27857.873
:41@N 31222.146
:42@N 36268.327
:43@N 35229.742
:44@N 47800.196
:45@N 26897.353
:46@N 32461.564
:47@N 32843.75
:48@N 32399.986
:49@N 41129.903
:50@N 32982.9
:51@N 32822.08
:52@N 25683.853
:53@N 24724.873
:55@N 29095.966
:56@N 35066.173
:57@N 33156.124
:58@N 37694.623
:59@N 33658.376
:60@N 32588.541
:61@N 25992.519
:62@N 40994.838
:63@N 38333.657
:64@N 26787.812
:65@N 30716.478
:66@N 41813.354
:67@N 19815.216
:70@N 18880.359
:71@N 33277.779
:72@N 19755.821
:73@N 15755.719
relax> relax_disp.cpmg_frq(spectrum_id='500_533.33.in', cpmg_frq=533.3333)
Setting the '500_533.33.in' spectrum CPMG frequency 533.3333 Hz.
relax> frq.set(id='500_533.33.in', frq=500000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='500_533.33.in', time=0.03)
Setting the '500_533.33.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='500_MHz\\533.33.in.bis_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='500_533.33.in.bis', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\500_MHz\\533.33.in.bis_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 13292.562
:2@N 35650.332
:3@N 34638.464
:4@N 49149.552
:5@N 24124.315
:6@N 5694.6442
:7@N 47350.588
:8@N 32310.403
:10@N 30624.342
:11@N 46656.375
:12@N 34888.032
:13@N 45600.494
:14@N 35064.236
:15@N 29015.287
:16@N 40558.47
:17@N 34609.385
:18@N 33340.601
:19@N 35904.81
:20@N 28069.712
:21@N 26256.884
:22@N 34090.154
:23@N 34188.923
:24@N 23418.548
:25@N 34524.197
:26@N 25406.999
:29@N 31766.355
:31@N 32133.122
:32@N 35050.809
:33@N 35179.854
:34@N 31772.845
:35@N 30081.661
:36@N 30527.138
:37@N 33821.041
:38@N 31840.738
:39@N 36261.44
:40@N 27605.157
:41@N 31600.921
:42@N 36497.767
:43@N 35345.825
:44@N 47551.741
:45@N 27032.853
:46@N 32458.525
:47@N 32941.406
:48@N 32353.805
:49@N 41226.532
:50@N 33159.085
:51@N 32807.049
:52@N 25300.67
:53@N 25164.569
:55@N 29191.126
:56@N 35161.375
:57@N 33047.868
:58@N 37628.273
:59@N 33443.466
:60@N 32777.945
:61@N 25963.875
:62@N 40750.009
:63@N 38340.677
:64@N 26720.288
:65@N 30927.0
:66@N 41703.185
:67@N 19351.832
:70@N 19431.29
:71@N 33369.196
:72@N 19454.139
:73@N 15872.749
relax> relax_disp.cpmg_frq(spectrum_id='500_533.33.in.bis',
cpmg_frq=533.3333)
Setting the '500_533.33.in.bis' spectrum CPMG frequency 533.3333 Hz.
relax> frq.set(id='500_533.33.in.bis', frq=500000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='500_533.33.in.bis', time=0.03)
Setting the '500_533.33.in.bis' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='500_MHz\\600.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='500_600.in', heteronuc='N', proton='HN', int_method='height',
int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None,
res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None,
spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\500_MHz\\600.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 13912.1
:2@N 35718.033
:3@N 34672.242
:4@N 49335.18
:5@N 24177.867
:6@N 5589.361
:7@N 47427.565
:8@N 32299.3
:10@N 30482.386
:11@N 46644.39
:12@N 34933.374
:13@N 45570.036
:14@N 35130.378
:15@N 29248.188
:16@N 40658.401
:17@N 34561.466
:18@N 33123.536
:19@N 35913.208
:20@N 27897.294
:21@N 26439.687
:22@N 34077.453
:23@N 34038.24
:24@N 23779.766
:25@N 34557.056
:26@N 25827.879
:29@N 31663.611
:31@N 32163.682
:32@N 35274.247
:33@N 35199.108
:34@N 31812.031
:35@N 30176.671
:36@N 30451.177
:37@N 33694.452
:38@N 32269.365
:39@N 36009.048
:40@N 27589.479
:41@N 31245.266
:42@N 36401.566
:43@N 35049.957
:44@N 47703.947
:45@N 27006.38
:46@N 32692.58
:47@N 32942.431
:48@N 32254.382
:49@N 41244.497
:50@N 33118.073
:51@N 32913.837
:52@N 25784.075
:53@N 25058.667
:55@N 29395.198
:56@N 35109.315
:57@N 33067.853
:58@N 37473.237
:59@N 33554.267
:60@N 32622.472
:61@N 26551.497
:62@N 40805.415
:63@N 38471.528
:64@N 26966.205
:65@N 30891.321
:66@N 41713.683
:67@N 19843.784
:70@N 19295.116
:71@N 33330.505
:72@N 19942.905
:73@N 15787.241
relax> relax_disp.cpmg_frq(spectrum_id='500_600.in', cpmg_frq=600.0)
Setting the '500_600.in' spectrum CPMG frequency 600.0 Hz.
relax> frq.set(id='500_600.in', frq=500000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='500_600.in', time=0.03)
Setting the '500_600.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='500_MHz\\666.67.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='500_666.67.in', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\500_MHz\\666.67.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 14288.756
:2@N 35584.558
:3@N 34620.385
:4@N 49247.787
:5@N 24535.996
:6@N 5746.7649
:7@N 47315.793
:8@N 32363.728
:10@N 30543.031
:11@N 46597.326
:12@N 35022.677
:13@N 45587.293
:14@N 35187.979
:15@N 29298.658
:16@N 40565.389
:17@N 34619.536
:18@N 33070.39
:19@N 35806.901
:20@N 27911.742
:21@N 26384.109
:22@N 34147.312
:23@N 34034.774
:24@N 23595.508
:25@N 34546.775
:26@N 25749.158
:29@N 31406.713
:31@N 31975.356
:32@N 35453.795
:33@N 35114.798
:34@N 31806.778
:35@N 30044.435
:36@N 30305.165
:37@N 33854.818
:38@N 31870.676
:39@N 36245.743
:40@N 27533.99
:41@N 31419.365
:42@N 36324.183
:43@N 35402.431
:44@N 47495.303
:45@N 27036.604
:46@N 32516.218
:47@N 32620.515
:48@N 32289.208
:49@N 41119.696
:50@N 33365.743
:51@N 32798.792
:52@N 26420.752
:53@N 25063.476
:55@N 29464.013
:56@N 35068.269
:57@N 33137.838
:58@N 37655.524
:59@N 33685.415
:60@N 32649.679
:61@N 26966.634
:62@N 40616.46
:63@N 38508.045
:64@N 27458.225
:65@N 30770.415
:66@N 41737.588
:67@N 20640.438
:70@N 19615.342
:71@N 33505.785
:72@N 20695.265
:73@N 15430.429
relax> relax_disp.cpmg_frq(spectrum_id='500_666.67.in', cpmg_frq=666.6666)
Setting the '500_666.67.in' spectrum CPMG frequency 666.6666 Hz.
relax> frq.set(id='500_666.67.in', frq=500000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='500_666.67.in', time=0.03)
Setting the '500_666.67.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='500_MHz\\733.33.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='500_733.33.in', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\500_MHz\\733.33.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 14648.043
:2@N 35683.965
:3@N 34660.584
:4@N 49321.326
:5@N 24731.379
:6@N 5772.7748
:7@N 47357.751
:8@N 32517.478
:10@N 30551.093
:11@N 46713.196
:12@N 35256.763
:13@N 45497.86
:14@N 35104.934
:15@N 29212.28
:16@N 40586.311
:17@N 34508.61
:18@N 33216.401
:19@N 35906.894
:20@N 27928.602
:21@N 26309.097
:22@N 34205.764
:23@N 34188.159
:24@N 23634.873
:25@N 34836.605
:26@N 25869.89
:29@N 31452.378
:31@N 32331.365
:32@N 35567.515
:33@N 35132.199
:34@N 32210.084
:35@N 30067.048
:36@N 30534.073
:37@N 33921.965
:38@N 32348.51
:39@N 36371.342
:40@N 27546.585
:41@N 31373.148
:42@N 36346.829
:43@N 35532.438
:44@N 47758.532
:45@N 27039.211
:46@N 32334.318
:47@N 33045.956
:48@N 32422.613
:49@N 41166.494
:50@N 32964.242
:51@N 32798.223
:52@N 26491.603
:53@N 25091.76
:55@N 29994.141
:56@N 35270.147
:57@N 33261.429
:58@N 37978.538
:59@N 33481.097
:60@N 32737.814
:61@N 26838.689
:62@N 40917.813
:63@N 38800.407
:64@N 27382.747
:65@N 30919.311
:66@N 41866.636
:67@N 20948.089
:70@N 19856.831
:71@N 33364.821
:72@N 20610.17
:73@N 15347.914
relax> relax_disp.cpmg_frq(spectrum_id='500_733.33.in', cpmg_frq=733.3333)
Setting the '500_733.33.in' spectrum CPMG frequency 733.3333 Hz.
relax> frq.set(id='500_733.33.in', frq=500000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='500_733.33.in', time=0.03)
Setting the '500_733.33.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='500_MHz\\800.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='500_800.in', heteronuc='N', proton='HN', int_method='height',
int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None,
res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None,
spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\500_MHz\\800.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 14862.751
:2@N 35585.882
:3@N 34645.302
:4@N 49272.485
:5@N 24753.972
:6@N 5684.3967
:7@N 47417.168
:8@N 32572.437
:10@N 30492.265
:11@N 46738.846
:12@N 34925.041
:13@N 45649.744
:14@N 35183.435
:15@N 29198.752
:16@N 40481.55
:17@N 34740.697
:18@N 33165.331
:19@N 35965.622
:20@N 28175.782
:21@N 26280.775
:22@N 34015.135
:23@N 34118.194
:24@N 23750.68
:25@N 34362.552
:26@N 26043.71
:29@N 31708.172
:31@N 32469.882
:32@N 35778.507
:33@N 35133.099
:34@N 32011.106
:35@N 30194.357
:36@N 30471.717
:37@N 33984.533
:38@N 31902.677
:39@N 36577.61
:40@N 27664.682
:41@N 31317.994
:42@N 36477.589
:43@N 35602.425
:44@N 47634.389
:45@N 27072.862
:46@N 32582.702
:47@N 32737.528
:48@N 32544.015
:49@N 41187.081
:50@N 33245.697
:51@N 33017.969
:52@N 26443.739
:53@N 25114.104
:55@N 30053.597
:56@N 35171.821
:57@N 33272.361
:58@N 37729.843
:59@N 33721.914
:60@N 32819.816
:61@N 26931.875
:62@N 40778.459
:63@N 38577.881
:64@N 27398.616
:65@N 31022.947
:66@N 41783.735
:67@N 21128.513
:70@N 20053.047
:71@N 33390.102
:72@N 21181.203
:73@N 15224.33
relax> relax_disp.cpmg_frq(spectrum_id='500_800.in', cpmg_frq=800.0)
Setting the '500_800.in' spectrum CPMG frequency 800.0 Hz.
relax> frq.set(id='500_800.in', frq=500000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='500_800.in', time=0.03)
Setting the '500_800.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='500_MHz\\866.67.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='500_866.67.in', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\500_MHz\\866.67.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 14834.205
:2@N 35498.799
:3@N 34562.25
:4@N 49239.025
:5@N 24904.093
:6@N 5621.8655
:7@N 47339.79
:8@N 32436.473
:10@N 30561.977
:11@N 46558.757
:12@N 35072.63
:13@N 45744.752
:14@N 35384.598
:15@N 29346.411
:16@N 40550.178
:17@N 34563.462
:18@N 32945.763
:19@N 35909.677
:20@N 28179.519
:21@N 26450.648
:22@N 34269.449
:23@N 34261.676
:24@N 23834.739
:25@N 34687.574
:26@N 26136.174
:29@N 31820.056
:31@N 32476.232
:32@N 35716.163
:33@N 35091.264
:34@N 31842.027
:35@N 30252.405
:36@N 30586.775
:37@N 33821.475
:38@N 31966.293
:39@N 36550.38
:40@N 27585.742
:41@N 31397.202
:42@N 36455.002
:43@N 35331.788
:44@N 47555.874
:45@N 27036.087
:46@N 32595.161
:47@N 32803.227
:48@N 32431.374
:49@N 41321.843
:50@N 33056.042
:51@N 33001.726
:52@N 26866.862
:53@N 25191.474
:55@N 30084.088
:56@N 35134.855
:57@N 33112.569
:58@N 37723.766
:59@N 33508.787
:60@N 32796.988
:61@N 27273.578
:62@N 40971.652
:63@N 38615.637
:64@N 27761.342
:65@N 31238.101
:66@N 41712.681
:67@N 21476.374
:70@N 19936.355
:71@N 33362.913
:72@N 21504.577
:73@N 15418.535
relax> relax_disp.cpmg_frq(spectrum_id='500_866.67.in', cpmg_frq=866.6666)
Setting the '500_866.67.in' spectrum CPMG frequency 866.6666 Hz.
relax> frq.set(id='500_866.67.in', frq=500000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='500_866.67.in', time=0.03)
Setting the '500_866.67.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='500_MHz\\933.33.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='500_933.33.in', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\500_MHz\\933.33.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 14895.331
:2@N 35558.6
:3@N 34537.2
:4@N 49294.717
:5@N 24874.985
:6@N 5723.1319
:7@N 47207.529
:8@N 32328.769
:10@N 30461.063
:11@N 46489.807
:12@N 35191.454
:13@N 45764.224
:14@N 35497.281
:15@N 29219.709
:16@N 40589.924
:17@N 34702.364
:18@N 33290.11
:19@N 35920.366
:20@N 27992.753
:21@N 26800.298
:22@N 34161.92
:23@N 34119.543
:24@N 23868.983
:25@N 34631.308
:26@N 26133.906
:29@N 31547.895
:31@N 32403.592
:32@N 35617.997
:33@N 35109.75
:34@N 32090.295
:35@N 30302.147
:36@N 30550.733
:37@N 33872.826
:38@N 32079.898
:39@N 36455.548
:40@N 27576.796
:41@N 31474.554
:42@N 36421.147
:43@N 35539.076
:44@N 47551.85
:45@N 27259.748
:46@N 32513.556
:47@N 32961.585
:48@N 32377.113
:49@N 41291.014
:50@N 33164.207
:51@N 32969.653
:52@N 26985.807
:53@N 25056.988
:55@N 30045.979
:56@N 35325.281
:57@N 33114.821
:58@N 37912.568
:59@N 33602.455
:60@N 33003.711
:61@N 27656.863
:62@N 41155.803
:63@N 38695.054
:64@N 27894.602
:65@N 30902.042
:66@N 41719.71
:67@N 21936.968
:70@N 20182.933
:71@N 33594.549
:72@N 21420.534
:73@N 15551.25
relax> relax_disp.cpmg_frq(spectrum_id='500_933.33.in', cpmg_frq=933.3333)
Setting the '500_933.33.in' spectrum CPMG frequency 933.3333 Hz.
relax> frq.set(id='500_933.33.in', frq=500000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='500_933.33.in', time=0.03)
Setting the '500_933.33.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='500_MHz\\933.33.in.bis_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='500_933.33.in.bis', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\500_MHz\\933.33.in.bis_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 15229.362
:2@N 35613.376
:3@N 34749.83
:4@N 49229.692
:5@N 24956.402
:6@N 5643.1265
:7@N 47131.601
:8@N 32435.217
:10@N 30422.563
:11@N 46533.53
:12@N 34942.655
:13@N 45594.843
:14@N 35069.502
:15@N 29120.71
:16@N 40614.679
:17@N 34571.391
:18@N 33167.946
:19@N 35861.033
:20@N 28017.402
:21@N 26504.016
:22@N 34266.075
:23@N 34103.325
:24@N 23736.228
:25@N 34756.055
:26@N 26045.027
:29@N 31516.166
:31@N 32446.023
:32@N 35532.393
:33@N 34915.682
:34@N 31939.354
:35@N 30223.588
:36@N 30446.362
:37@N 33963.351
:38@N 32158.016
:39@N 36331.365
:40@N 27525.512
:41@N 31327.511
:42@N 36406.927
:43@N 35176.551
:44@N 47344.993
:45@N 27016.338
:46@N 32537.324
:47@N 32865.426
:48@N 32272.62
:49@N 41379.769
:50@N 33169.65
:51@N 32884.827
:52@N 27029.855
:53@N 25049.972
:55@N 30160.261
:56@N 35247.235
:57@N 33063.503
:58@N 37803.247
:59@N 33555.22
:60@N 32926.579
:61@N 27348.61
:62@N 41026.941
:63@N 38853.461
:64@N 27898.98
:65@N 31050.883
:66@N 41857.417
:67@N 21928.388
:70@N 20069.04
:71@N 33655.205
:72@N 21097.418
:73@N 15474.072
relax> relax_disp.cpmg_frq(spectrum_id='500_933.33.in.bis',
cpmg_frq=933.3333)
Setting the '500_933.33.in.bis' spectrum CPMG frequency 933.3333 Hz.
relax> frq.set(id='500_933.33.in.bis', frq=500000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='500_933.33.in.bis', time=0.03)
Setting the '500_933.33.in.bis' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='500_MHz\\1000.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='500_1000.in', heteronuc='N', proton='HN', int_method='height',
int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None,
res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None,
spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\500_MHz\\1000.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 15452.232
:2@N 35656.747
:3@N 34620.493
:4@N 49310.788
:5@N 25154.775
:6@N 5683.8093
:7@N 47286.883
:8@N 32502.69
:10@N 30457.495
:11@N 46552.427
:12@N 35111.286
:13@N 45856.226
:14@N 35217.464
:15@N 29428.97
:16@N 40510.311
:17@N 34754.35
:18@N 32922.56
:19@N 35982.292
:20@N 27959.017
:21@N 26678.041
:22@N 34017.798
:23@N 34218.069
:24@N 23783.367
:25@N 34625.978
:26@N 25904.439
:29@N 31479.159
:31@N 32501.4
:32@N 35755.775
:33@N 35196.513
:34@N 31939.176
:35@N 30083.413
:36@N 30424.405
:37@N 33967.504
:38@N 32368.718
:39@N 36545.499
:40@N 27614.82
:41@N 31255.557
:42@N 36462.22
:43@N 35131.589
:44@N 47525.409
:45@N 27222.561
:46@N 32578.358
:47@N 32818.585
:48@N 32299.115
:49@N 41330.568
:50@N 33128.863
:51@N 32855.971
:52@N 27106.846
:53@N 24939.166
:55@N 30061.23
:56@N 35006.044
:57@N 33003.75
:58@N 37491.939
:59@N 33776.944
:60@N 33021.396
:61@N 27553.74
:62@N 40742.053
:63@N 38820.878
:64@N 27900.325
:65@N 30993.752
:66@N 41943.503
:67@N 22301.77
:70@N 20229.099
:71@N 33574.087
:72@N 21461.571
:73@N 15689.319
relax> relax_disp.cpmg_frq(spectrum_id='500_1000.in', cpmg_frq=1000.0)
Setting the '500_1000.in' spectrum CPMG frequency 1000.0 Hz.
relax> frq.set(id='500_1000.in', frq=500000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='500_1000.in', time=0.03)
Setting the '500_1000.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='800_MHz\\reference.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='800_reference.in', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\800_MHz\\reference.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 55016.173
:2@N 115841.42
:3@N 111197.35
:4@N 179861.72
:5@N 87519.036
:6@N 20670.274
:7@N 172408.51
:8@N 121952.51
:10@N 107929.48
:11@N 166994.27
:12@N 116038.93
:13@N 164314.74
:14@N 131304.78
:15@N 103341.21
:16@N 153385.51
:17@N 136442.29
:18@N 118075.05
:19@N 136547.8
:20@N 96849.544
:21@N 92449.456
:22@N 132427.8
:23@N 140639.77
:24@N 92224.557
:25@N 121067.54
:26@N 95661.471
:27@N -20489.532
:28@N 175932.89
:29@N 116387.38
:30@N 21519.171
:31@N 126093.85
:32@N 127022.63
:33@N 133429.74
:34@N 113965.83
:35@N 108784.45
:36@N 102854.35
:37@N 136612.98
:38@N 113315.55
:39@N 134821.31
:40@N 96946.32
:41@N 117257.33
:42@N 142016.32
:43@N 118345.49
:44@N 161349.18
:45@N 94491.618
:46@N 121918.87
:47@N 126527.54
:48@N 129155.52
:49@N 148777.46
:50@N 133566.63
:51@N 121382.62
:52@N 94240.554
:53@N 83242.764
:55@N 115334.6
:56@N 132426.71
:57@N 129314.32
:58@N 140510.83
:59@N 133253.5
:60@N 134839.44
:61@N 100740.64
:62@N 131741.32
:63@N 121281.79
:64@N 96457.533
:65@N 110857.49
:66@N 152672.04
:67@N 89722.502
:70@N 75506.418
relax> relax_disp.cpmg_frq(spectrum_id='800_reference.in', cpmg_frq=None)
Setting the '800_reference.in' spectrum CPMG frequency None Hz.
relax> frq.set(id='800_reference.in', frq=800000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='800_reference.in', time=0.03)
Setting the '800_reference.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='800_MHz\\66.667.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='800_66.667.in', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\800_MHz\\66.667.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 23035.747
:2@N 99629.762
:3@N 95663.137
:4@N 170898.93
:5@N 47323.876
:6@N 20199.122
:7@N 166554.88
:8@N 90061.074
:10@N 84726.204
:11@N 150502.33
:12@N 92998.531
:13@N 163435.07
:14@N 101373.01
:15@N 83407.837
:16@N 138191.26
:17@N 110104.9
:18@N 94324.035
:19@N 111351.79
:20@N 76339.41
:21@N 62008.453
:22@N 105904.04
:23@N 106301.98
:24@N 72996.32
:25@N 95486.742
:26@N 58067.989
:27@N -17168.51
:28@N 168914.73
:29@N 94038.555
:30@N 21386.951
:31@N 93982.899
:32@N 86097.484
:33@N 101943.37
:34@N 85683.111
:35@N 86985.768
:36@N 86011.237
:37@N 109840.97
:38@N 87017.879
:39@N 91682.649
:40@N 76370.44
:41@N 91393.531
:42@N 110171.11
:43@N 94552.366
:44@N 128582.81
:45@N 74583.525
:46@N 92087.49
:47@N 97507.255
:48@N 100338.42
:49@N 130483.05
:50@N 105467.96
:51@N 93099.697
:52@N 46863.758
:53@N 61055.806
:55@N 68629.994
:56@N 110055.52
:57@N 105727.6
:58@N 111769.5
:59@N 98758.603
:60@N 99517.201
:61@N 54357.946
:62@N 108999.78
:63@N 84549.759
:64@N 55014.55
:65@N 80569.666
:66@N 129366.1
:67@N 36438.01
:70@N 38763.157
relax> relax_disp.cpmg_frq(spectrum_id='800_66.667.in', cpmg_frq=66.6666)
Setting the '800_66.667.in' spectrum CPMG frequency 66.6666 Hz.
relax> frq.set(id='800_66.667.in', frq=800000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='800_66.667.in', time=0.03)
Setting the '800_66.667.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='800_MHz\\133.33.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='800_133.33.in', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\800_MHz\\133.33.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 22894.885
:2@N 100150.36
:3@N 95906.834
:4@N 170990.52
:5@N 48550.561
:6@N 19898.236
:7@N 166298.89
:8@N 91244.165
:10@N 85721.984
:11@N 151202.09
:12@N 94337.569
:13@N 163296.13
:14@N 101879.73
:15@N 83945.257
:16@N 138192.78
:17@N 109974.13
:18@N 93946.229
:19@N 111401.15
:20@N 77037.149
:21@N 63472.065
:22@N 105859.41
:23@N 106508.83
:24@N 72641.885
:25@N 95683.889
:26@N 58919.208
:27@N -17210.185
:28@N 168579.02
:29@N 93901.156
:30@N 21317.613
:31@N 95517.758
:32@N 88204.327
:33@N 102713.88
:34@N 86747.649
:35@N 87721.413
:36@N 85637.601
:37@N 109727.03
:38@N 87964.796
:39@N 93475.606
:40@N 76675.768
:41@N 91354.427
:42@N 111921.49
:43@N 94210.77
:44@N 128343.66
:45@N 74354.332
:46@N 93600.352
:47@N 98760.693
:48@N 101691.93
:49@N 131138.24
:50@N 105732.17
:51@N 93887.296
:52@N 48643.794
:53@N 62448.011
:55@N 70455.248
:56@N 110516.43
:57@N 106801.74
:58@N 112022.84
:59@N 99435.891
:60@N 100341.33
:61@N 53892.161
:62@N 110187.73
:63@N 85411.032
:64@N 56560.609
:65@N 81326.701
:66@N 130469.89
:67@N 37089.041
:70@N 40007.044
relax> relax_disp.cpmg_frq(spectrum_id='800_133.33.in', cpmg_frq=133.3333)
Setting the '800_133.33.in' spectrum CPMG frequency 133.3333 Hz.
relax> frq.set(id='800_133.33.in', frq=800000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='800_133.33.in', time=0.03)
Setting the '800_133.33.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='800_MHz\\133.33.in.bis_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='800_133.33.in.bis', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\800_MHz\\133.33.in.bis_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 23431.581
:2@N 100306.27
:3@N 96166.008
:4@N 170997.76
:5@N 48956.05
:6@N 20112.967
:7@N 166406.37
:8@N 91117.831
:10@N 85470.791
:11@N 151426.7
:12@N 93685.309
:13@N 163557.77
:14@N 101814.42
:15@N 83901.731
:16@N 138482.51
:17@N 109968.57
:18@N 94318.243
:19@N 111288.77
:20@N 76842.26
:21@N 63195.203
:22@N 105997.25
:23@N 106389.21
:24@N 73205.203
:25@N 95375.334
:26@N 58665.233
:27@N -17215.423
:28@N 168776.86
:29@N 93770.941
:30@N 21340.061
:31@N 95648.306
:32@N 88354.911
:33@N 102912.83
:34@N 86994.371
:35@N 87097.668
:36@N 85683.082
:37@N 109997.53
:38@N 87610.416
:39@N 93572.559
:40@N 76349.028
:41@N 91096.708
:42@N 111332.49
:43@N 94558.52
:44@N 128645.46
:45@N 74991.508
:46@N 93892.141
:47@N 98662.815
:48@N 102051.97
:49@N 131442.13
:50@N 105835.44
:51@N 93808.334
:52@N 49097.536
:53@N 61882.84
:55@N 70387.353
:56@N 110595.3
:57@N 105983.39
:58@N 112222.9
:59@N 99377.886
:60@N 99936.482
:61@N 54511.855
:62@N 109820.57
:63@N 85926.192
:64@N 56397.873
:65@N 80923.209
:66@N 130290.37
:67@N 37042.346
:70@N 39866.015
relax> relax_disp.cpmg_frq(spectrum_id='800_133.33.in.bis',
cpmg_frq=133.3333)
Setting the '800_133.33.in.bis' spectrum CPMG frequency 133.3333 Hz.
relax> frq.set(id='800_133.33.in.bis', frq=800000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='800_133.33.in.bis', time=0.03)
Setting the '800_133.33.in.bis' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='800_MHz\\200.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='800_200.in', heteronuc='N', proton='HN', int_method='height',
int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None,
res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None,
spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\800_MHz\\200.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 24305.555
:2@N 99866.425
:3@N 95727.109
:4@N 171598.73
:5@N 50690.63
:6@N 20134.273
:7@N 166388.02
:8@N 92489.917
:10@N 85010.984
:11@N 151105.36
:12@N 94246.363
:13@N 163528.06
:14@N 102179.68
:15@N 83736.305
:16@N 138350.69
:17@N 110684.1
:18@N 94496.827
:19@N 111801.77
:20@N 76986.83
:21@N 64522.053
:22@N 106682.08
:23@N 107776.2
:24@N 73895.599
:25@N 96000.368
:26@N 60936.634
:27@N -17447.21
:28@N 169370.69
:29@N 94890.171
:30@N 21929.152
:31@N 96731.077
:32@N 89485.573
:33@N 103114.27
:34@N 87345.273
:35@N 88048.949
:36@N 86028.338
:37@N 110225.21
:38@N 87611.186
:39@N 95052.975
:40@N 76612.649
:41@N 91281.875
:42@N 112257.56
:43@N 94900.696
:44@N 129586.77
:45@N 75161.984
:46@N 94990.178
:47@N 99579.078
:48@N 102634.31
:49@N 131310.56
:50@N 106535.97
:51@N 94911.332
:52@N 50486.848
:53@N 63198.159
:55@N 73151.964
:56@N 111612.51
:57@N 106992.73
:58@N 112964.38
:59@N 100205.98
:60@N 101995.85
:61@N 56149.345
:62@N 110838.65
:63@N 87055.23
:64@N 58198.039
:65@N 82127.959
:66@N 130889.09
:67@N 37463.24
:70@N 40695.053
relax> relax_disp.cpmg_frq(spectrum_id='800_200.in', cpmg_frq=200.0)
Setting the '800_200.in' spectrum CPMG frequency 200.0 Hz.
relax> frq.set(id='800_200.in', frq=800000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='800_200.in', time=0.03)
Setting the '800_200.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='800_MHz\\266.67.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='800_266.67.in', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\800_MHz\\266.67.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 24289.212
:2@N 100591.42
:3@N 96624.163
:4@N 170741.44
:5@N 52640.882
:6@N 20084.813
:7@N 166314.8
:8@N 92743.312
:10@N 85533.016
:11@N 151407.64
:12@N 95125.653
:13@N 163617.94
:14@N 103206.36
:15@N 84391.168
:16@N 138304.63
:17@N 110797.63
:18@N 95519.429
:19@N 112303.08
:20@N 77840.932
:21@N 65538.096
:22@N 106612.05
:23@N 108479.74
:24@N 73773.567
:25@N 96382.989
:26@N 62705.659
:27@N -17009.835
:28@N 168507.43
:29@N 94322.124
:30@N 21536.032
:31@N 97318.461
:32@N 91602.642
:33@N 103084.79
:34@N 88259.59
:35@N 87735.126
:36@N 86131.115
:37@N 109801.65
:38@N 88219.192
:39@N 96406.682
:40@N 77046.214
:41@N 92155.078
:42@N 112264.21
:43@N 94942.41
:44@N 128748.1
:45@N 75489.702
:46@N 95245.605
:47@N 99821.317
:48@N 102636.08
:49@N 131852.08
:50@N 106020.96
:51@N 95192.679
:52@N 52427.773
:53@N 64145.683
:55@N 75767.739
:56@N 111250.61
:57@N 107758.48
:58@N 113702.97
:59@N 102250.57
:60@N 104222.54
:61@N 57804.811
:62@N 111108.97
:63@N 88602.166
:64@N 60810.348
:65@N 83698.895
:66@N 131927.44
:67@N 38957.75
:70@N 41033.292
relax> relax_disp.cpmg_frq(spectrum_id='800_266.67.in', cpmg_frq=266.6666)
Setting the '800_266.67.in' spectrum CPMG frequency 266.6666 Hz.
relax> frq.set(id='800_266.67.in', frq=800000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='800_266.67.in', time=0.03)
Setting the '800_266.67.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='800_MHz\\333.33.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='800_333.33.in', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\800_MHz\\333.33.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 25259.402
:2@N 100770.35
:3@N 96160.677
:4@N 170855.52
:5@N 54673.995
:6@N 20101.939
:7@N 166620.68
:8@N 94852.414
:10@N 85756.065
:11@N 152104.65
:12@N 95612.312
:13@N 163711.53
:14@N 103973.9
:15@N 84380.946
:16@N 138684.84
:17@N 110866.7
:18@N 95542.612
:19@N 111618.16
:20@N 77943.16
:21@N 67208.122
:22@N 107102.2
:23@N 109659.66
:24@N 73165.914
:25@N 96587.68
:26@N 64802.155
:27@N -17155.466
:28@N 168997.54
:29@N 94840.257
:30@N 21672.704
:31@N 98894.846
:32@N 94053.515
:33@N 103466.35
:34@N 88719.561
:35@N 88247.805
:36@N 85687.442
:37@N 110223.18
:38@N 88971.811
:39@N 97827.689
:40@N 76123.679
:41@N 92060.761
:42@N 113234.62
:43@N 94661.936
:44@N 128829.38
:45@N 75242.347
:46@N 96212.27
:47@N 99831.443
:48@N 103234.9
:49@N 132645.42
:50@N 105901.72
:51@N 95506.868
:52@N 54418.174
:53@N 64727.711
:55@N 78076.094
:56@N 111065.73
:57@N 107474.14
:58@N 114030.99
:59@N 102440.83
:60@N 104555.66
:61@N 59072.272
:62@N 112436.15
:63@N 91614.185
:64@N 63225.493
:65@N 85388.161
:66@N 132947.07
:67@N 39630.564
:70@N 42886.468
relax> relax_disp.cpmg_frq(spectrum_id='800_333.33.in', cpmg_frq=333.3333)
Setting the '800_333.33.in' spectrum CPMG frequency 333.3333 Hz.
relax> frq.set(id='800_333.33.in', frq=800000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='800_333.33.in', time=0.03)
Setting the '800_333.33.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='800_MHz\\400.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='800_400.in', heteronuc='N', proton='HN', int_method='height',
int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None,
res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None,
spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\800_MHz\\400.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 26719.629
:2@N 100851.91
:3@N 95626.166
:4@N 171184.09
:5@N 56817.207
:6@N 20069.164
:7@N 166820.99
:8@N 95197.147
:10@N 86179.253
:11@N 151917.21
:12@N 96541.287
:13@N 163407.81
:14@N 104243.05
:15@N 84587.694
:16@N 138692.62
:17@N 110569.22
:18@N 95351.033
:19@N 111991.74
:20@N 78080.173
:21@N 67849.967
:22@N 107528.73
:23@N 109901.03
:24@N 73630.447
:25@N 97054.414
:26@N 66818.796
:27@N -17013.568
:28@N 169154.4
:29@N 94578.359
:30@N 21502.985
:31@N 99572.069
:32@N 95105.722
:33@N 103704.16
:34@N 89259.675
:35@N 88004.6
:36@N 85827.151
:37@N 110659.29
:38@N 89374.073
:39@N 98984.552
:40@N 76626.79
:41@N 92384.251
:42@N 113581.06
:43@N 95028.423
:44@N 129055.05
:45@N 75559.772
:46@N 96701.777
:47@N 100806.79
:48@N 103199.14
:49@N 132562.79
:50@N 106526.61
:51@N 96154.768
:52@N 56424.46
:53@N 65139.092
:55@N 79367.202
:56@N 111283.12
:57@N 107629.8
:58@N 114179.3
:59@N 103393.31
:60@N 105380.87
:61@N 62234.568
:62@N 113324.91
:63@N 92947.406
:64@N 65361.837
:65@N 86325.701
:66@N 133703.87
:67@N 40183.814
:70@N 43297.363
relax> relax_disp.cpmg_frq(spectrum_id='800_400.in', cpmg_frq=400.0)
Setting the '800_400.in' spectrum CPMG frequency 400.0 Hz.
relax> frq.set(id='800_400.in', frq=800000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='800_400.in', time=0.03)
Setting the '800_400.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='800_MHz\\466.67.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='800_466.67.in', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\800_MHz\\466.67.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 27003.014
:2@N 100905.9
:3@N 96459.171
:4@N 171251.59
:5@N 59703.86
:6@N 20322.452
:7@N 166653.8
:8@N 95689.59
:10@N 86294.5
:11@N 151799.56
:12@N 96598.447
:13@N 163641.15
:14@N 104385.1
:15@N 84583.503
:16@N 138460.69
:17@N 110571.6
:18@N 95556.02
:19@N 111914.37
:20@N 78384.516
:21@N 69167.308
:22@N 107007.78
:23@N 110425.23
:24@N 73643.284
:25@N 97125.674
:26@N 68404.064
:27@N -17545.488
:28@N 169098.12
:29@N 95039.953
:30@N 21506.447
:31@N 100230.99
:32@N 96780.416
:33@N 103696.11
:34@N 89992.531
:35@N 87893.742
:36@N 85851.373
:37@N 110154.38
:38@N 88875.864
:39@N 99958.714
:40@N 76670.552
:41@N 92924.934
:42@N 113879.51
:43@N 94357.127
:44@N 129346.92
:45@N 75809.948
:46@N 96859.188
:47@N 101095.68
:48@N 103869.88
:49@N 133550.88
:50@N 106336.79
:51@N 96081.664
:52@N 59800.1
:53@N 65931.692
:55@N 81465.831
:56@N 111083.77
:57@N 106866.28
:58@N 114253.85
:59@N 103317.59
:60@N 105606.99
:61@N 62828.977
:62@N 113192.69
:63@N 93478.73
:64@N 67078.602
:65@N 86904.584
:66@N 134045.44
:67@N 42248.407
:70@N 44655.415
relax> relax_disp.cpmg_frq(spectrum_id='800_466.67.in', cpmg_frq=466.6666)
Setting the '800_466.67.in' spectrum CPMG frequency 466.6666 Hz.
relax> frq.set(id='800_466.67.in', frq=800000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='800_466.67.in', time=0.03)
Setting the '800_466.67.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='800_MHz\\533.33.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='800_533.33.in', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\800_MHz\\533.33.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 29266.27
:2@N 100721.68
:3@N 96503.304
:4@N 171507.2
:5@N 61073.487
:6@N 19933.56
:7@N 166283.08
:8@N 96075.588
:10@N 86299.793
:11@N 152036.24
:12@N 96835.874
:13@N 163568.22
:14@N 104818.52
:15@N 84676.468
:16@N 138684.56
:17@N 110662.64
:18@N 96081.339
:19@N 111830.94
:20@N 78288.388
:21@N 69283.278
:22@N 107161.82
:23@N 110547.99
:24@N 74152.953
:25@N 97344.153
:26@N 69160.279
:27@N -17537.434
:28@N 169061.19
:29@N 94215.466
:30@N 21496.752
:31@N 100145.14
:32@N 97823.625
:33@N 103953.36
:34@N 89674.759
:35@N 88456.638
:36@N 86577.259
:37@N 110738.91
:38@N 89530.576
:39@N 100404.69
:40@N 76869.96
:41@N 92840.07
:42@N 114052.91
:43@N 94583.787
:44@N 129167.4
:45@N 75595.989
:46@N 97502.23
:47@N 101473.6
:48@N 103997.64
:49@N 133215.99
:50@N 105808.07
:51@N 96336.095
:52@N 61196.991
:53@N 65936.633
:55@N 83415.155
:56@N 110920.76
:57@N 107254.57
:58@N 114521.79
:59@N 104470.58
:60@N 106292.29
:61@N 65094.634
:62@N 113364.21
:63@N 94335.839
:64@N 68730.658
:65@N 87054.383
:66@N 134535.27
:67@N 44126.852
:70@N 46303.662
relax> relax_disp.cpmg_frq(spectrum_id='800_533.33.in', cpmg_frq=533.3333)
Setting the '800_533.33.in' spectrum CPMG frequency 533.3333 Hz.
relax> frq.set(id='800_533.33.in', frq=800000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='800_533.33.in', time=0.03)
Setting the '800_533.33.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='800_MHz\\533.33.in.bis_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='800_533.33.in.bis', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\800_MHz\\533.33.in.bis_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 28591.099
:2@N 100998.15
:3@N 96502.101
:4@N 171584.43
:5@N 62627.776
:6@N 19925.142
:7@N 166496.53
:8@N 96735.096
:10@N 86060.241
:11@N 152052.79
:12@N 97153.241
:13@N 163634.94
:14@N 104075.65
:15@N 84571.417
:16@N 138314.62
:17@N 110612.79
:18@N 95663.825
:19@N 112023.6
:20@N 78772.837
:21@N 70120.022
:22@N 106911.01
:23@N 111207.0
:24@N 73593.6
:25@N 96695.458
:26@N 69173.661
:27@N -17736.507
:28@N 169196.37
:29@N 94807.578
:30@N 21555.453
:31@N 100596.16
:32@N 98756.097
:33@N 104004.92
:34@N 89897.601
:35@N 88103.714
:36@N 86237.686
:37@N 110591.16
:38@N 89905.492
:39@N 101014.18
:40@N 76691.85
:41@N 92727.785
:42@N 114070.74
:43@N 95426.182
:44@N 128820.93
:45@N 75267.027
:46@N 97064.311
:47@N 101283.65
:48@N 103817.37
:49@N 133571.18
:50@N 106329.47
:51@N 95863.356
:52@N 61228.776
:53@N 65901.862
:55@N 83313.832
:56@N 111053.41
:57@N 107549.04
:58@N 114348.22
:59@N 104449.04
:60@N 106660.07
:61@N 65571.583
:62@N 113136.56
:63@N 94361.474
:64@N 68157.129
:65@N 87085.891
:66@N 134273.94
:67@N 44030.662
:70@N 47040.817
relax> relax_disp.cpmg_frq(spectrum_id='800_533.33.in.bis',
cpmg_frq=533.3333)
Setting the '800_533.33.in.bis' spectrum CPMG frequency 533.3333 Hz.
relax> frq.set(id='800_533.33.in.bis', frq=800000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='800_533.33.in.bis', time=0.03)
Setting the '800_533.33.in.bis' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='800_MHz\\600.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='800_600.in', heteronuc='N', proton='HN', int_method='height',
int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None,
res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None,
spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\800_MHz\\600.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 30802.391
:2@N 100885.81
:3@N 96437.96
:4@N 170836.57
:5@N 63928.673
:6@N 19883.118
:7@N 166377.19
:8@N 97147.344
:10@N 86424.112
:11@N 151931.25
:12@N 97029.574
:13@N 163521.0
:14@N 104767.3
:15@N 84603.781
:16@N 138606.78
:17@N 110646.34
:18@N 96040.13
:19@N 112163.33
:20@N 78466.856
:21@N 69784.742
:22@N 107039.64
:23@N 111168.06
:24@N 74032.19
:25@N 97332.266
:26@N 70909.404
:27@N -17412.791
:28@N 169194.03
:29@N 94494.847
:30@N 21569.985
:31@N 100694.08
:32@N 99135.54
:33@N 103976.67
:34@N 90362.657
:35@N 87951.445
:36@N 85988.348
:37@N 110380.5
:38@N 89810.192
:39@N 101590.27
:40@N 76489.453
:41@N 92987.85
:42@N 114320.48
:43@N 94523.698
:44@N 129076.74
:45@N 76069.495
:46@N 97635.605
:47@N 101495.85
:48@N 103805.14
:49@N 133192.6
:50@N 106252.83
:51@N 96509.258
:52@N 63165.034
:53@N 66369.554
:55@N 84109.163
:56@N 110512.08
:57@N 106931.83
:58@N 114376.0
:59@N 104238.5
:60@N 107315.39
:61@N 66529.401
:62@N 113134.71
:63@N 94798.359
:64@N 69467.908
:65@N 87739.054
:66@N 134608.19
:67@N 45397.324
:70@N 47902.702
relax> relax_disp.cpmg_frq(spectrum_id='800_600.in', cpmg_frq=600.0)
Setting the '800_600.in' spectrum CPMG frequency 600.0 Hz.
relax> frq.set(id='800_600.in', frq=800000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='800_600.in', time=0.03)
Setting the '800_600.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='800_MHz\\666.67.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='800_666.67.in', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\800_MHz\\666.67.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 32227.062
:2@N 101156.76
:3@N 97026.979
:4@N 171439.44
:5@N 64604.267
:6@N 20183.45
:7@N 166581.3
:8@N 97399.907
:10@N 86203.026
:11@N 151930.25
:12@N 96829.484
:13@N 163692.31
:14@N 104557.99
:15@N 84570.019
:16@N 138476.38
:17@N 110490.61
:18@N 95563.948
:19@N 112224.81
:20@N 78566.021
:21@N 70270.162
:22@N 107176.93
:23@N 111519.31
:24@N 73966.113
:25@N 97327.804
:26@N 70860.81
:27@N -17321.528
:28@N 169040.92
:29@N 94370.82
:30@N 21633.203
:31@N 101746.81
:32@N 100127.51
:33@N 104134.93
:34@N 90561.969
:35@N 88254.435
:36@N 85632.416
:37@N 110272.8
:38@N 89468.971
:39@N 102231.73
:40@N 76449.969
:41@N 92686.384
:42@N 114667.63
:43@N 94716.971
:44@N 129199.53
:45@N 75282.058
:46@N 98094.283
:47@N 101664.6
:48@N 103990.56
:49@N 133771.05
:50@N 106497.77
:51@N 96296.232
:52@N 65009.126
:53@N 66630.449
:55@N 85325.258
:56@N 110834.05
:57@N 107209.02
:58@N 114757.07
:59@N 104684.46
:60@N 107508.0
:61@N 68070.647
:62@N 113762.71
:63@N 95170.811
:64@N 70748.035
:65@N 87818.653
:66@N 134348.02
:67@N 47226.167
:70@N 48972.729
relax> relax_disp.cpmg_frq(spectrum_id='800_666.67.in', cpmg_frq=666.6666)
Setting the '800_666.67.in' spectrum CPMG frequency 666.6666 Hz.
relax> frq.set(id='800_666.67.in', frq=800000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='800_666.67.in', time=0.03)
Setting the '800_666.67.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='800_MHz\\733.33.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='800_733.33.in', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\800_MHz\\733.33.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 33403.914
:2@N 101279.08
:3@N 96884.706
:4@N 171718.72
:5@N 66621.889
:6@N 20163.282
:7@N 166543.59
:8@N 97685.848
:10@N 86644.692
:11@N 151785.26
:12@N 97253.257
:13@N 163466.64
:14@N 104836.9
:15@N 85252.268
:16@N 138309.52
:17@N 110316.37
:18@N 95764.368
:19@N 111676.48
:20@N 78550.748
:21@N 70497.455
:22@N 106951.45
:23@N 111305.65
:24@N 74212.606
:25@N 96905.016
:26@N 71679.019
:27@N -17503.659
:28@N 169094.72
:29@N 94466.606
:30@N 21609.116
:31@N 101693.67
:32@N 100786.72
:33@N 103825.26
:34@N 90664.528
:35@N 88233.258
:36@N 85772.939
:37@N 110543.71
:38@N 89463.73
:39@N 102249.34
:40@N 76574.462
:41@N 92987.44
:42@N 114963.69
:43@N 94662.558
:44@N 128901.12
:45@N 75819.394
:46@N 98083.693
:47@N 101223.68
:48@N 104264.56
:49@N 133520.58
:50@N 106123.19
:51@N 96697.272
:52@N 66204.216
:53@N 66828.483
:55@N 85693.435
:56@N 110709.33
:57@N 107258.65
:58@N 114647.7
:59@N 104692.21
:60@N 107831.26
:61@N 68854.998
:62@N 113833.08
:63@N 95507.705
:64@N 71842.427
:65@N 87548.487
:66@N 134840.54
:67@N 48428.822
:70@N 49560.47
relax> relax_disp.cpmg_frq(spectrum_id='800_733.33.in', cpmg_frq=733.3333)
Setting the '800_733.33.in' spectrum CPMG frequency 733.3333 Hz.
relax> frq.set(id='800_733.33.in', frq=800000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='800_733.33.in', time=0.03)
Setting the '800_733.33.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='800_MHz\\800.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='800_800.in', heteronuc='N', proton='HN', int_method='height',
int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None,
res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None,
spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\800_MHz\\800.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 35769.45
:2@N 101965.73
:3@N 97133.544
:4@N 171807.79
:5@N 66694.061
:6@N 20055.22
:7@N 166358.59
:8@N 97416.842
:10@N 86370.127
:11@N 152194.55
:12@N 97224.315
:13@N 163562.84
:14@N 105150.03
:15@N 84721.16
:16@N 138091.88
:17@N 110342.69
:18@N 96067.809
:19@N 112248.05
:20@N 78625.762
:21@N 70941.229
:22@N 106857.08
:23@N 111706.79
:24@N 73697.676
:25@N 96854.189
:26@N 72038.068
:27@N -17456.997
:28@N 169088.4
:29@N 94577.741
:30@N 21533.635
:31@N 101393.33
:32@N 100821.94
:33@N 104162.93
:34@N 90706.324
:35@N 88148.948
:36@N 86381.367
:37@N 110606.71
:38@N 90400.543
:39@N 102823.43
:40@N 76992.613
:41@N 92800.19
:42@N 114668.69
:43@N 94153.077
:44@N 129235.43
:45@N 76735.032
:46@N 97828.456
:47@N 101600.59
:48@N 104145.14
:49@N 133163.11
:50@N 106143.77
:51@N 96524.738
:52@N 67681.209
:53@N 66221.377
:55@N 86592.328
:56@N 110676.94
:57@N 107232.15
:58@N 114508.07
:59@N 105337.86
:60@N 107728.36
:61@N 69957.79
:62@N 113699.32
:63@N 95414.456
:64@N 71915.44
:65@N 88281.806
:66@N 134560.46
:67@N 49726.057
:70@N 51244.752
relax> relax_disp.cpmg_frq(spectrum_id='800_800.in', cpmg_frq=800.0)
Setting the '800_800.in' spectrum CPMG frequency 800.0 Hz.
relax> frq.set(id='800_800.in', frq=800000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='800_800.in', time=0.03)
Setting the '800_800.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='800_MHz\\866.67.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='800_866.67.in', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\800_MHz\\866.67.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 36732.29
:2@N 101932.33
:3@N 96846.259
:4@N 171243.18
:5@N 68334.54
:6@N 19992.465
:7@N 166199.8
:8@N 97655.11
:10@N 86130.443
:11@N 151847.57
:12@N 97278.054
:13@N 163561.73
:14@N 104736.5
:15@N 84900.519
:16@N 138274.83
:17@N 110517.03
:18@N 95549.771
:19@N 111726.04
:20@N 78416.552
:21@N 71534.523
:22@N 106426.96
:23@N 111290.24
:24@N 74265.739
:25@N 97026.607
:26@N 73034.4
:27@N -17953.528
:28@N 168959.56
:29@N 94581.365
:30@N 21724.856
:31@N 101412.28
:32@N 101777.52
:33@N 103835.54
:34@N 90877.776
:35@N 88869.04
:36@N 85711.769
:37@N 110221.52
:38@N 90369.64
:39@N 103348.58
:40@N 76474.521
:41@N 93163.04
:42@N 114402.6
:43@N 95101.625
:44@N 128798.44
:45@N 75871.028
:46@N 97995.036
:47@N 101421.57
:48@N 104105.38
:49@N 133943.12
:50@N 106365.42
:51@N 96328.724
:52@N 68196.427
:53@N 67459.866
:55@N 87807.234
:56@N 110484.04
:57@N 107016.79
:58@N 114756.53
:59@N 105506.08
:60@N 107813.95
:61@N 70926.809
:62@N 113671.78
:63@N 96100.032
:64@N 72655.89
:65@N 88726.662
:66@N 134836.63
:67@N 50940.835
:70@N 51656.057
relax> relax_disp.cpmg_frq(spectrum_id='800_866.67.in', cpmg_frq=866.6666)
Setting the '800_866.67.in' spectrum CPMG frequency 866.6666 Hz.
relax> frq.set(id='800_866.67.in', frq=800000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='800_866.67.in', time=0.03)
Setting the '800_866.67.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='800_MHz\\933.33.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='800_933.33.in', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\800_MHz\\933.33.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 37352.107
:2@N 101838.61
:3@N 97262.363
:4@N 171060.7
:5@N 68222.732
:6@N 20088.537
:7@N 166355.51
:8@N 97676.938
:10@N 86660.169
:11@N 152109.7
:12@N 97436.125
:13@N 163660.18
:14@N 105466.26
:15@N 85150.422
:16@N 138511.09
:17@N 110684.56
:18@N 96062.157
:19@N 111818.41
:20@N 78711.9
:21@N 71510.106
:22@N 107233.29
:23@N 111662.98
:24@N 74340.412
:25@N 97347.572
:26@N 72862.516
:27@N -17619.079
:28@N 169118.7
:29@N 94498.223
:30@N 21270.593
:31@N 101917.78
:32@N 101829.27
:33@N 104549.45
:34@N 90954.056
:35@N 88224.733
:36@N 85913.559
:37@N 110333.33
:38@N 90167.703
:39@N 103414.21
:40@N 76686.597
:41@N 93485.345
:42@N 114966.64
:43@N 94737.239
:44@N 128869.43
:45@N 76347.827
:46@N 98545.539
:47@N 102004.24
:48@N 104512.27
:49@N 134048.56
:50@N 106310.79
:51@N 96641.586
:52@N 68978.026
:53@N 67069.548
:55@N 88405.135
:56@N 110638.23
:57@N 107389.06
:58@N 114968.93
:59@N 105256.93
:60@N 108336.76
:61@N 71200.721
:62@N 113746.75
:63@N 96652.783
:64@N 73245.215
:65@N 89046.351
:66@N 134784.98
:67@N 52397.977
:70@N 51189.967
relax> relax_disp.cpmg_frq(spectrum_id='800_933.33.in', cpmg_frq=933.3333)
Setting the '800_933.33.in' spectrum CPMG frequency 933.3333 Hz.
relax> frq.set(id='800_933.33.in', frq=800000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='800_933.33.in', time=0.03)
Setting the '800_933.33.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='800_MHz\\933.33.in.bis_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='800_933.33.in.bis', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\800_MHz\\933.33.in.bis_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 36472.306
:2@N 101971.18
:3@N 97304.184
:4@N 171275.37
:5@N 68376.479
:6@N 20274.779
:7@N 166284.12
:8@N 97865.185
:10@N 86344.88
:11@N 152173.14
:12@N 97337.27
:13@N 163829.54
:14@N 105100.2
:15@N 85430.264
:16@N 138420.99
:17@N 110479.21
:18@N 96317.914
:19@N 111991.61
:20@N 78391.994
:21@N 71222.633
:22@N 106994.18
:23@N 111652.24
:24@N 74342.65
:25@N 96755.951
:26@N 73652.165
:27@N -17236.668
:28@N 169276.79
:29@N 94679.506
:30@N 21581.121
:31@N 101978.64
:32@N 102126.23
:33@N 104309.82
:34@N 90830.978
:35@N 88574.97
:36@N 86177.138
:37@N 110783.13
:38@N 90542.095
:39@N 103704.42
:40@N 76803.343
:41@N 92692.069
:42@N 114917.9
:43@N 94831.133
:44@N 128916.93
:45@N 76338.028
:46@N 98569.965
:47@N 101516.67
:48@N 104431.68
:49@N 133543.94
:50@N 105956.67
:51@N 96336.905
:52@N 68526.764
:53@N 66968.694
:55@N 87857.057
:56@N 110981.69
:57@N 106948.0
:58@N 115054.04
:59@N 105662.04
:60@N 108468.61
:61@N 70975.442
:62@N 114396.45
:63@N 96601.462
:64@N 73202.381
:65@N 88584.552
:66@N 135045.56
:67@N 52383.105
:70@N 52254.914
relax> relax_disp.cpmg_frq(spectrum_id='800_933.33.in.bis',
cpmg_frq=933.3333)
Setting the '800_933.33.in.bis' spectrum CPMG frequency 933.3333 Hz.
relax> frq.set(id='800_933.33.in.bis', frq=800000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='800_933.33.in.bis', time=0.03)
Setting the '800_933.33.in.bis' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='800_MHz\\1000.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='800_1000.in', heteronuc='N', proton='HN', int_method='height',
int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None,
res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None,
spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\800_MHz\\1000.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 37940.861
:2@N 101823.6
:3@N 96963.681
:4@N 171198.06
:5@N 69560.678
:6@N 20136.298
:7@N 165964.18
:8@N 97567.34
:10@N 86358.552
:11@N 151683.52
:12@N 97128.786
:13@N 163119.07
:14@N 104893.27
:15@N 84841.741
:16@N 138139.88
:17@N 110103.1
:18@N 95557.729
:19@N 111635.93
:20@N 78545.039
:21@N 71815.958
:22@N 106590.94
:23@N 111543.8
:24@N 74312.504
:25@N 96468.295
:26@N 73500.144
:27@N -17383.767
:28@N 168511.68
:29@N 93831.803
:30@N 21459.529
:31@N 101803.65
:32@N 102836.68
:33@N 104488.9
:34@N 90594.906
:35@N 88639.484
:36@N 85506.897
:37@N 110550.11
:38@N 90662.286
:39@N 103826.26
:40@N 76427.289
:41@N 93457.325
:42@N 114415.55
:43@N 95065.867
:44@N 128326.98
:45@N 76056.732
:46@N 97626.449
:47@N 101722.71
:48@N 104343.86
:49@N 133504.99
:50@N 105803.2
:51@N 96253.587
:52@N 70152.557
:53@N 66816.081
:55@N 88771.278
:56@N 110373.6
:57@N 106636.75
:58@N 114424.37
:59@N 105406.04
:60@N 108733.15
:61@N 72179.713
:62@N 113829.53
:63@N 96976.905
:64@N 73992.686
:65@N 88811.831
:66@N 134954.84
:67@N 54060.722
:70@N 52727.575
relax> relax_disp.cpmg_frq(spectrum_id='800_1000.in', cpmg_frq=1000.0)
Setting the '800_1000.in' spectrum CPMG frequency 1000.0 Hz.
relax> frq.set(id='800_1000.in', frq=800000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='800_1000.in', time=0.03)
Setting the '800_1000.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.replicated(spectrum_ids=['500_133.33.in',
'500_133.33.in.bis'])
relax> spectrum.replicated(spectrum_ids=['500_533.33.in',
'500_533.33.in.bis'])
relax> spectrum.replicated(spectrum_ids=['500_933.33.in',
'500_933.33.in.bis'])
relax> spectrum.replicated(spectrum_ids=['800_133.33.in',
'800_133.33.in.bis'])
relax> spectrum.replicated(spectrum_ids=['800_533.33.in',
'800_533.33.in.bis'])
relax> spectrum.replicated(spectrum_ids=['800_933.33.in',
'800_933.33.in.bis'])
relax> spectrum.error_analysis(subset=['500_reference.in', '500_66.667.in',
'500_133.33.in', '500_133.33.in.bis', '500_200.in', '500_266.67.in',
'500_333.33.in', '500_400.in', '500_466.67.in', '500_533.33.in',
'500_533.33.in.bis', '500_600.in', '500_666.67.in', '500_733.33.in',
'500_800.in', '500_866.67.in', '500_933.33.in', '500_933.33.in.bis',
'500_1000.in'])
Intensity measure: Peak heights.
Replicated spectra: Yes.
All spectra replicated: No.
Replicated spectra: ['500_133.33.in', '500_133.33.in.bis']
Standard deviation: 132.165166899
Replicated spectra: ['500_533.33.in', '500_533.33.in.bis']
Standard deviation: 139.49874291
Replicated spectra: ['500_933.33.in', '500_933.33.in.bis']
Standard deviation: 103.633969846
Variance averaging over all spectra.
Standard deviation for all spins: 126.05227793927868
relax> spectrum.error_analysis(subset=['800_reference.in', '800_66.667.in',
'800_133.33.in', '800_133.33.in.bis', '800_200.in', '800_266.67.in',
'800_333.33.in', '800_400.in', '800_466.67.in', '800_533.33.in',
'800_533.33.in.bis', '800_600.in', '800_666.67.in', '800_733.33.in',
'800_800.in', '800_866.67.in', '800_933.33.in', '800_933.33.in.bis',
'800_1000.in'])
Intensity measure: Peak heights.
Replicated spectra: Yes.
All spectra replicated: No.
Replicated spectra: ['800_133.33.in', '800_133.33.in.bis']
Standard deviation: 226.967929887
Replicated spectra: ['800_533.33.in', '800_533.33.in.bis']
Standard deviation: 306.07281816
Replicated spectra: ['800_933.33.in', '800_933.33.in.bis']
Standard deviation: 246.494959217
Variance averaging over all spectra.
Standard deviation for all spins: 168.97383359147142
relax> deselect.read(file='unresolved',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\500_MHz',
spin_id_col=None, mol_name_col=None, res_num_col=1, res_name_col=None,
spin_num_col=None, spin_name_col=None, sep=None, spin_id=None,
boolean='AND', change_all=False)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\500_MHz\\unresolved'
for reading.
The following spins were deselected:
:9@N
:27@N
:28@N
:30@N
:54@N
:68@N
:69@N
relax> deselect.read(file='unresolved',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\800_MHz',
spin_id_col=None, mol_name_col=None, res_num_col=1, res_name_col=None,
spin_num_col=None, spin_name_col=None, sep=None, spin_id=None,
boolean='AND', change_all=False)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\800_MHz\\unresolved'
for reading.
The following spins were deselected:
:9@N
:54@N
:68@N
:69@N
=======================================
= Relaxation dispersion auto-analysis =
=======================================
relax> spectrum.error_analysis(subset=['500_reference.in', '500_66.667.in',
'500_133.33.in', '500_133.33.in.bis', '500_200.in', '500_266.67.in',
'500_333.33.in', '500_400.in', '500_466.67.in', '500_533.33.in',
'500_533.33.in.bis', '500_600.in', '500_666.67.in', '500_733.33.in',
'500_800.in', '500_866.67.in', '500_933.33.in', '500_933.33.in.bis',
'500_1000.in'])
Intensity measure: Peak heights.
Replicated spectra: Yes.
All spectra replicated: No.
Variance averaging over all spectra.
Standard deviation for all spins: 149.06598071370857
relax> spectrum.error_analysis(subset=['800_reference.in', '800_66.667.in',
'800_133.33.in', '800_133.33.in.bis', '800_200.in', '800_266.67.in',
'800_333.33.in', '800_400.in', '800_466.67.in', '800_533.33.in',
'800_533.33.in.bis', '800_600.in', '800_666.67.in', '800_733.33.in',
'800_800.in', '800_866.67.in', '800_933.33.in', '800_933.33.in.bis',
'800_1000.in'])
Intensity measure: Peak heights.
Replicated spectra: Yes.
All spectra replicated: No.
Variance averaging over all spectra.
Standard deviation for all spins: 159.3311379560474
---------------------
- The 'R2eff' model -
---------------------
relax> pipe.copy(pipe_from='base pipe', pipe_to='R2eff',
bundle_to='relax_disp')
relax> pipe.switch(pipe_name='R2eff')
relax> relax_disp.select_model(model='R2eff')
R2eff/R1rho value and error determination.
relax> calc(verbosity=1)
Calculating the R2eff/R1rho values for fixed relaxation time period data.
Error propagation using Bootstrapping with 500 simulations.
Spin ':1@N'.
Spin ':2@N'.
Spin ':3@N'.
Spin ':4@N'.
Spin ':5@N'.
Spin ':6@N'.
Spin ':7@N'.
Spin ':8@N'.
Spin ':10@N'.
Spin ':11@N'.
Spin ':12@N'.
Spin ':13@N'.
Spin ':14@N'.
Spin ':15@N'.
Spin ':16@N'.
Spin ':17@N'.
Spin ':18@N'.
Spin ':19@N'.
Spin ':20@N'.
Spin ':21@N'.
Spin ':22@N'.
Spin ':23@N'.
Spin ':24@N'.
Spin ':25@N'.
Spin ':26@N'.
Spin ':29@N'.
Spin ':31@N'.
Spin ':32@N'.
Spin ':33@N'.
Spin ':34@N'.
Spin ':35@N'.
Spin ':36@N'.
Spin ':37@N'.
Spin ':38@N'.
Spin ':39@N'.
Spin ':40@N'.
Spin ':41@N'.
Spin ':42@N'.
Spin ':43@N'.
Spin ':44@N'.
Spin ':45@N'.
Spin ':46@N'.
Spin ':47@N'.
Spin ':48@N'.
Spin ':49@N'.
Spin ':50@N'.
Spin ':51@N'.
Spin ':52@N'.
Spin ':53@N'.
Spin ':55@N'.
Spin ':56@N'.
Spin ':57@N'.
Spin ':58@N'.
Spin ':59@N'.
Spin ':60@N'.
Spin ':61@N'.
Spin ':62@N'.
Spin ':63@N'.
Spin ':64@N'.
Spin ':65@N'.
Spin ':66@N'.
Spin ':67@N'.
Spin ':70@N'.
Spin ':71@N'.
Spin ':72@N'.
Spin ':73@N'.
relax> results.write(file='results',
dir='c:\\users\\tlinnet\\appdata\\local\\temp\\tmprqjv2r\\R2eff',
compress_type=1, force=True)
Opening the file
'c:\\users\\tlinnet\\appdata\\local\\temp\\tmprqjv2r\\R2eff\\results.bz2'
for writing.
relax> grace.write(x_data_type='res_num', y_data_type='r2eff', spin_id=None,
plot_data='value', file='R2eff.agr',
dir='c:\\users\\tlinnet\\appdata\\local\\temp\\tmprqjv2r\\R2eff',
force=True, norm=False)
Opening the file
'c:\\users\\tlinnet\\appdata\\local\\temp\\tmprqjv2r\\R2eff\\R2eff.agr' for
writing.
---------------------------
- The 'fast 2-site' model -
---------------------------
relax> pipe.copy(pipe_from='base pipe', pipe_to='fast 2-site',
bundle_to='relax_disp')
relax> pipe.switch(pipe_name='fast 2-site')
relax> relax_disp.select_model(model='fast 2-site')
Traceback (most recent call last):
File
"C:\WinPython27\WinPython-32bit-2.7.4.1\relax_disp\test_suite\system_tests\relax_disp.py",
line 69, in test_hansen_cpmg_data_fast_2site
self.interpreter.run(script_file=status.install_path +
sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'relax_disp'+sep+'hansen_data.py')
File
"C:\WinPython27\WinPython-32bit-2.7.4.1\relax_disp\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_disp\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_disp\prompt\interpreter.py",
line 468, in interact_script
exec_script(script_file, local)
File
"C:\WinPython27\WinPython-32bit-2.7.4.1\relax_disp\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_disp\test_suite\system_tests\scripts\relax_disp\hansen_data.py",
line 129, in <module>
Relax_disp(pipe_name=pipe_name, pipe_bundle=pipe_bundle,
results_dir=ds.tmpdir, models=MODELS, grid_inc=GRID_INC, mc_sim_num=MC_NUM)
File
"C:\WinPython27\WinPython-32bit-2.7.4.1\relax_disp\auto_analyses\relax_disp.py",
line 87, in __init__
self.run()
File
"C:\WinPython27\WinPython-32bit-2.7.4.1\relax_disp\auto_analyses\relax_disp.py",
line 184, in run
self.interpreter.relax_disp.select_model(model)
File
"C:\WinPython27\WinPython-32bit-2.7.4.1\relax_disp\prompt\uf_objects.py",
line 221, in __call__
self._backend(*new_args, **uf_kargs)
File
"C:\WinPython27\WinPython-32bit-2.7.4.1\relax_disp\specific_analyses\relax_disp\__init__.py",
line 738, in _select_model
raise RelaxError("The model '%s' is invalid." % model)
RelaxError: RelaxError: The model 'fast 2-site' is invalid.
======================================================================
ERROR: test_hansen_cpmg_data_slow_2site
(test_suite.system_tests.relax_disp.Relax_disp)
Optimisation of Dr. Flemming Hansen's CPMG data to the slow 2-site
dispersion model.
----------------------------------------------------------------------
relax> pipe.create(pipe_name='relax_disp', pipe_type='relax_disp',
bundle=None)
relax repository checkout r19681
svn://svn.gna.org/svn/relax/branches/relax_disp
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='base pipe', pipe_type='relax_disp',
bundle='relax_disp')
relax> sequence.read(file='fake_sequence.in',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
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-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\fake_sequence.in'
for reading.
# mol_name res_num res_name spin_num spin_name
None 1 GLY None None
None 2 GLY None None
None 3 GLY None None
None 4 GLY None None
None 5 GLY None None
None 6 GLY None None
None 7 GLY None None
None 8 GLY None None
None 9 GLY None None
None 10 GLY None None
None 11 GLY None None
None 12 GLY None None
None 13 GLY None None
None 14 GLY None None
None 15 GLY None None
None 16 GLY None None
None 17 GLY None None
None 18 GLY None None
None 19 GLY None None
None 20 GLY None None
None 21 GLY None None
None 22 GLY None None
None 23 GLY None None
None 24 GLY None None
None 25 GLY None None
None 26 GLY None None
None 27 GLY None None
None 28 GLY None None
None 29 GLY None None
None 30 GLY None None
None 31 GLY None None
None 32 GLY None None
None 33 GLY None None
None 34 GLY None None
None 35 GLY None None
None 36 GLY None None
None 37 GLY None None
None 38 GLY None None
None 39 GLY None None
None 40 GLY None None
None 41 GLY None None
None 42 GLY None None
None 43 GLY None None
None 44 GLY None None
None 45 GLY None None
None 46 GLY None None
None 47 GLY None None
None 48 GLY None None
None 49 GLY None None
None 50 GLY None None
None 51 GLY None None
None 52 GLY None None
None 53 GLY None None
None 54 GLY None None
None 55 GLY None None
None 56 GLY None None
None 57 GLY None None
None 58 GLY None None
None 59 GLY None None
None 60 GLY None None
None 61 GLY None None
None 62 GLY None None
None 63 GLY None None
None 64 GLY None None
None 65 GLY None None
None 66 GLY None None
None 67 GLY None None
None 68 GLY None None
None 69 GLY None None
None 70 GLY None None
None 71 GLY None None
None 72 GLY None None
None 73 GLY None None
relax> spin.name(name='N', spin_id=None, force=False)
relax> relax_disp.exp_type(exp_type='cpmg fixed')
CPMG experiments with a fixed relaxation period.
relax> spectrum.read_intensities(file='500_MHz\\reference.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='500_reference.in', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\500_MHz\\reference.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 19312.608
:2@N 40148.897
:3@N 40068.959
:4@N 51701.544
:5@N 29811.94
:6@N 5990.5349
:7@N 48753.25
:8@N 38628.954
:10@N 36604.809
:11@N 50984.946
:12@N 40394.627
:13@N 46505.888
:14@N 42325.073
:15@N 34883.499
:16@N 44593.269
:17@N 41805.531
:18@N 39546.218
:19@N 42535.101
:20@N 33680.308
:21@N 32571.258
:22@N 41089.662
:23@N 41548.982
:24@N 28119.249
:25@N 40710.101
:26@N 32342.841
:29@N 37797.18
:31@N 38850.677
:32@N 42320.977
:33@N 42762.184
:34@N 38715.5
:35@N 35825.727
:36@N 35094.871
:37@N 40885.27
:38@N 38635.076
:39@N 44639.246
:40@N 33650.055
:41@N 38123.128
:42@N 43478.12
:43@N 42545.592
:44@N 57807.407
:45@N 32803.021
:46@N 39211.095
:47@N 39512.868
:48@N 38979.349
:49@N 45118.083
:50@N 39622.685
:51@N 39847.255
:52@N 33648.739
:53@N 29973.27
:55@N 36640.166
:56@N 40903.67
:57@N 38805.298
:58@N 44369.278
:59@N 40469.072
:60@N 39410.204
:61@N 34241.94
:62@N 46560.353
:63@N 46670.542
:64@N 34428.285
:65@N 37634.449
:66@N 46469.294
:67@N 30469.201
:70@N 25707.455
:71@N 39274.345
:72@N 27308.616
:73@N 17387.446
relax> relax_disp.cpmg_frq(spectrum_id='500_reference.in', cpmg_frq=None)
Setting the '500_reference.in' spectrum CPMG frequency None Hz.
relax> frq.set(id='500_reference.in', frq=500000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='500_reference.in', time=0.03)
Setting the '500_reference.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='500_MHz\\66.667.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='500_66.667.in', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\500_MHz\\66.667.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 9900.7022
:2@N 35082.951
:3@N 34698.901
:4@N 49187.324
:5@N 20351.238
:6@N 5710.9091
:7@N 47336.223
:8@N 31282.912
:10@N 30419.45
:11@N 46452.533
:12@N 34508.147
:13@N 45737.759
:14@N 34810.511
:15@N 29116.56
:16@N 40674.88
:17@N 34723.441
:18@N 32992.337
:19@N 35791.189
:20@N 27974.385
:21@N 25031.944
:22@N 34304.904
:23@N 33311.504
:24@N 23763.947
:25@N 34387.713
:26@N 23069.329
:29@N 31328.299
:31@N 31271.419
:32@N 32851.455
:33@N 34798.202
:34@N 31112.133
:35@N 29864.219
:36@N 30235.206
:37@N 33942.608
:38@N 31757.892
:39@N 34647.671
:40@N 27645.398
:41@N 30980.275
:42@N 35928.316
:43@N 35214.012
:44@N 47662.762
:45@N 26858.976
:46@N 31922.752
:47@N 32314.465
:48@N 32037.09
:49@N 40799.971
:50@N 33009.785
:51@N 32308.364
:52@N 21254.47
:53@N 23923.71
:55@N 26356.81
:56@N 35120.021
:57@N 33094.377
:58@N 37284.195
:59@N 32795.126
:60@N 31782.679
:61@N 22312.18
:62@N 40345.67
:63@N 36246.49
:64@N 23854.184
:65@N 29709.057
:66@N 41026.639
:67@N 15402.599
:70@N 15885.628
:71@N 31792.844
:72@N 15189.406
:73@N 15887.294
relax> relax_disp.cpmg_frq(spectrum_id='500_66.667.in', cpmg_frq=66.6666)
Setting the '500_66.667.in' spectrum CPMG frequency 66.6666 Hz.
relax> frq.set(id='500_66.667.in', frq=500000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='500_66.667.in', time=0.03)
Setting the '500_66.667.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='500_MHz\\133.33.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='500_133.33.in', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\500_MHz\\133.33.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 10761.746
:2@N 35189.608
:3@N 34386.782
:4@N 49198.165
:5@N 20658.284
:6@N 5770.0454
:7@N 47397.777
:8@N 31539.594
:10@N 30411.779
:11@N 46551.977
:12@N 34602.563
:13@N 45555.624
:14@N 34673.727
:15@N 29082.064
:16@N 40524.834
:17@N 34674.498
:18@N 32867.063
:19@N 35725.976
:20@N 27881.892
:21@N 25271.765
:22@N 34180.29
:23@N 33711.569
:24@N 23898.313
:25@N 34467.956
:26@N 23518.162
:29@N 31480.986
:31@N 31480.755
:32@N 33305.656
:33@N 34724.372
:34@N 31186.862
:35@N 29919.369
:36@N 30288.367
:37@N 33698.034
:38@N 31698.505
:39@N 34734.002
:40@N 27647.328
:41@N 31228.077
:42@N 35868.98
:43@N 35032.127
:44@N 47280.704
:45@N 26986.381
:46@N 31716.724
:47@N 32420.493
:48@N 32150.538
:49@N 41049.719
:50@N 33248.614
:51@N 32589.394
:52@N 22159.391
:53@N 24553.403
:55@N 27185.427
:56@N 35432.238
:57@N 33135.283
:58@N 37501.374
:59@N 32863.949
:60@N 31910.268
:61@N 23045.149
:62@N 40285.41
:63@N 36900.213
:64@N 24593.52
:65@N 30107.657
:66@N 41152.791
:67@N 15388.144
:70@N 16627.668
:71@N 31972.777
:72@N 15490.596
:73@N 15466.502
relax> relax_disp.cpmg_frq(spectrum_id='500_133.33.in', cpmg_frq=133.3333)
Setting the '500_133.33.in' spectrum CPMG frequency 133.3333 Hz.
relax> frq.set(id='500_133.33.in', frq=500000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='500_133.33.in', time=0.03)
Setting the '500_133.33.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='500_MHz\\133.33.in.bis_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='500_133.33.in.bis', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\500_MHz\\133.33.in.bis_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 10237.749
:2@N 35115.182
:3@N 34483.566
:4@N 49357.169
:5@N 20858.677
:6@N 5799.1615
:7@N 47226.766
:8@N 31616.322
:10@N 30402.288
:11@N 46563.217
:12@N 34478.415
:13@N 45699.013
:14@N 34634.326
:15@N 29270.708
:16@N 40661.187
:17@N 34832.147
:18@N 33074.131
:19@N 35694.532
:20@N 27735.73
:21@N 25312.011
:22@N 34278.2
:23@N 33696.919
:24@N 23769.719
:25@N 34478.802
:26@N 23687.365
:29@N 31553.164
:31@N 31536.164
:32@N 33141.571
:33@N 34754.18
:34@N 31526.214
:35@N 29998.92
:36@N 30661.446
:37@N 34089.567
:38@N 31611.156
:39@N 34609.443
:40@N 27502.562
:41@N 31410.698
:42@N 35821.846
:43@N 34944.573
:44@N 47517.543
:45@N 26667.588
:46@N 32116.166
:47@N 32182.741
:48@N 31991.169
:49@N 40931.436
:50@N 33075.9
:51@N 32600.062
:52@N 22125.916
:53@N 24474.87
:55@N 27007.014
:56@N 35337.864
:57@N 33296.04
:58@N 37717.953
:59@N 32995.944
:60@N 32055.487
:61@N 23094.687
:62@N 40518.316
:63@N 36779.928
:64@N 24385.052
:65@N 29733.432
:66@N 41334.449
:67@N 15688.498
:70@N 16276.208
:71@N 32117.182
:72@N 15424.051
:73@N 15564.511
relax> relax_disp.cpmg_frq(spectrum_id='500_133.33.in.bis',
cpmg_frq=133.3333)
Setting the '500_133.33.in.bis' spectrum CPMG frequency 133.3333 Hz.
relax> frq.set(id='500_133.33.in.bis', frq=500000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='500_133.33.in.bis', time=0.03)
Setting the '500_133.33.in.bis' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='500_MHz\\200.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='500_200.in', heteronuc='N', proton='HN', int_method='height',
int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None,
res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None,
spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\500_MHz\\200.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 10888.429
:2@N 35467.932
:3@N 34607.447
:4@N 49361.759
:5@N 21223.418
:6@N 5717.5072
:7@N 47197.448
:8@N 31438.149
:10@N 30261.119
:11@N 46481.178
:12@N 34871.209
:13@N 45650.307
:14@N 34960.732
:15@N 29087.85
:16@N 40717.951
:17@N 34998.175
:18@N 32995.257
:19@N 35928.995
:20@N 27880.153
:21@N 25319.212
:22@N 34197.384
:23@N 33766.862
:24@N 23267.587
:25@N 34389.283
:26@N 23971.962
:29@N 31566.739
:31@N 31611.202
:32@N 34098.002
:33@N 34954.805
:34@N 31426.964
:35@N 29904.048
:36@N 30443.127
:37@N 33809.693
:38@N 31814.396
:39@N 35078.168
:40@N 27507.258
:41@N 31174.9
:42@N 36015.254
:43@N 35144.294
:44@N 47708.39
:45@N 27016.343
:46@N 31887.268
:47@N 32211.815
:48@N 31942.344
:49@N 41070.773
:50@N 33263.327
:51@N 32613.384
:52@N 22558.714
:53@N 24618.299
:55@N 27486.123
:56@N 35098.489
:57@N 32928.694
:58@N 37517.605
:59@N 32851.555
:60@N 32138.366
:61@N 23755.66
:62@N 40743.725
:63@N 37307.441
:64@N 25034.009
:65@N 30213.178
:66@N 41591.461
:67@N 16160.132
:70@N 16710.653
:71@N 32347.697
:72@N 16024.446
:73@N 15026.479
relax> relax_disp.cpmg_frq(spectrum_id='500_200.in', cpmg_frq=200.0)
Setting the '500_200.in' spectrum CPMG frequency 200.0 Hz.
relax> frq.set(id='500_200.in', frq=500000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='500_200.in', time=0.03)
Setting the '500_200.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='500_MHz\\266.67.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='500_266.67.in', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\500_MHz\\266.67.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 11214.928
:2@N 35356.294
:3@N 34495.396
:4@N 49169.489
:5@N 22283.13
:6@N 5663.9173
:7@N 47364.502
:8@N 31981.921
:10@N 30516.955
:11@N 46578.416
:12@N 34661.264
:13@N 45738.883
:14@N 35221.11
:15@N 29138.036
:16@N 40723.683
:17@N 34633.746
:18@N 33001.016
:19@N 35941.515
:20@N 27830.59
:21@N 25718.79
:22@N 34176.508
:23@N 33851.606
:24@N 23500.503
:25@N 34581.928
:26@N 24222.222
:29@N 31490.148
:31@N 31928.404
:32@N 34046.294
:33@N 35157.286
:34@N 31751.618
:35@N 29916.243
:36@N 30544.772
:37@N 33767.862
:38@N 31890.577
:39@N 35300.884
:40@N 27599.689
:41@N 31387.481
:42@N 36344.216
:43@N 35243.913
:44@N 47411.735
:45@N 26917.319
:46@N 31890.737
:47@N 32337.651
:48@N 32046.044
:49@N 41110.72
:50@N 33201.486
:51@N 32858.066
:52@N 23076.906
:53@N 24545.609
:55@N 28118.8
:56@N 35387.219
:57@N 33182.18
:58@N 37615.397
:59@N 33164.718
:60@N 32409.32
:61@N 24382.992
:62@N 40796.258
:63@N 37682.346
:64@N 25554.872
:65@N 30626.445
:66@N 41674.944
:67@N 16732.095
:70@N 17581.482
:71@N 32478.272
:72@N 16854.22
:73@N 15165.716
relax> relax_disp.cpmg_frq(spectrum_id='500_266.67.in', cpmg_frq=266.6666)
Setting the '500_266.67.in' spectrum CPMG frequency 266.6666 Hz.
relax> frq.set(id='500_266.67.in', frq=500000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='500_266.67.in', time=0.03)
Setting the '500_266.67.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='500_MHz\\333.33.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='500_333.33.in', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\500_MHz\\333.33.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 11262.601
:2@N 35348.147
:3@N 34604.677
:4@N 49239.453
:5@N 22913.341
:6@N 5616.949
:7@N 47354.657
:8@N 32122.346
:10@N 30481.41
:11@N 46442.264
:12@N 34655.558
:13@N 45588.346
:14@N 35155.624
:15@N 29278.907
:16@N 40587.178
:17@N 34618.898
:18@N 33313.172
:19@N 35947.064
:20@N 28064.838
:21@N 25662.331
:22@N 34322.769
:23@N 33933.046
:24@N 23506.048
:25@N 34402.485
:26@N 24601.355
:29@N 31663.805
:31@N 32060.725
:32@N 34449.932
:33@N 35015.362
:34@N 31633.005
:35@N 29978.616
:36@N 30490.347
:37@N 33874.394
:38@N 31981.225
:39@N 35803.832
:40@N 27520.901
:41@N 31202.877
:42@N 36274.12
:43@N 34985.652
:44@N 47510.978
:45@N 26757.426
:46@N 32202.767
:47@N 32633.932
:48@N 32296.502
:49@N 41271.478
:50@N 33208.906
:51@N 32784.318
:52@N 23878.487
:53@N 24888.333
:55@N 28283.422
:56@N 35173.784
:57@N 32972.922
:58@N 37690.995
:59@N 33232.859
:60@N 32505.288
:61@N 24784.761
:62@N 40733.399
:63@N 37572.393
:64@N 26280.771
:65@N 30800.157
:66@N 41696.482
:67@N 17481.087
:70@N 17741.116
:71@N 32488.116
:72@N 17577.352
:73@N 15437.358
relax> relax_disp.cpmg_frq(spectrum_id='500_333.33.in', cpmg_frq=333.3333)
Setting the '500_333.33.in' spectrum CPMG frequency 333.3333 Hz.
relax> frq.set(id='500_333.33.in', frq=500000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='500_333.33.in', time=0.03)
Setting the '500_333.33.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='500_MHz\\400.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='500_400.in', heteronuc='N', proton='HN', int_method='height',
int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None,
res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None,
spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\500_MHz\\400.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 12383.442
:2@N 35336.594
:3@N 34669.264
:4@N 49382.8
:5@N 23153.625
:6@N 5665.7332
:7@N 47430.833
:8@N 32284.123
:10@N 30376.968
:11@N 46425.353
:12@N 34760.99
:13@N 45532.87
:14@N 34981.831
:15@N 29077.479
:16@N 40553.402
:17@N 34704.842
:18@N 32976.012
:19@N 35895.805
:20@N 27956.62
:21@N 25918.648
:22@N 34019.792
:23@N 34162.806
:24@N 23964.747
:25@N 34472.847
:26@N 24931.742
:29@N 31678.03
:31@N 32257.304
:32@N 34641.158
:33@N 34920.995
:34@N 31698.964
:35@N 30094.224
:36@N 30569.033
:37@N 33789.928
:38@N 32029.135
:39@N 35660.421
:40@N 27465.122
:41@N 31334.874
:42@N 36348.691
:43@N 35184.559
:44@N 47581.979
:45@N 27061.032
:46@N 32385.033
:47@N 32726.104
:48@N 32377.757
:49@N 41070.994
:50@N 33358.212
:51@N 32699.334
:52@N 24557.264
:53@N 24739.011
:55@N 28764.564
:56@N 35137.972
:57@N 33236.963
:58@N 37882.509
:59@N 33195.542
:60@N 32597.454
:61@N 25378.129
:62@N 40911.669
:63@N 38315.531
:64@N 26241.066
:65@N 30681.602
:66@N 41759.708
:67@N 18228.587
:70@N 18430.466
:71@N 32799.529
:72@N 17979.475
:73@N 15219.128
relax> relax_disp.cpmg_frq(spectrum_id='500_400.in', cpmg_frq=400.0)
Setting the '500_400.in' spectrum CPMG frequency 400.0 Hz.
relax> frq.set(id='500_400.in', frq=500000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='500_400.in', time=0.03)
Setting the '500_400.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='500_MHz\\466.67.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='500_466.67.in', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\500_MHz\\466.67.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 12868.106
:2@N 35562.12
:3@N 34612.37
:4@N 49356.864
:5@N 23704.213
:6@N 5836.0014
:7@N 47234.342
:8@N 32470.039
:10@N 30454.05
:11@N 46422.804
:12@N 35025.756
:13@N 45629.497
:14@N 35170.803
:15@N 29193.404
:16@N 40506.252
:17@N 34605.678
:18@N 33344.466
:19@N 36023.125
:20@N 28067.372
:21@N 26130.517
:22@N 34232.159
:23@N 33994.553
:24@N 23771.052
:25@N 34479.224
:26@N 25496.801
:29@N 31341.912
:31@N 32275.286
:32@N 34908.256
:33@N 34953.008
:34@N 31816.595
:35@N 30018.187
:36@N 30612.704
:37@N 33677.06
:38@N 32259.521
:39@N 35805.162
:40@N 27770.911
:41@N 31583.583
:42@N 36156.365
:43@N 35264.379
:44@N 47422.972
:45@N 27017.903
:46@N 32440.694
:47@N 32607.873
:48@N 32160.275
:49@N 41191.962
:50@N 33092.055
:51@N 33039.612
:52@N 25093.487
:53@N 25003.674
:55@N 29134.084
:56@N 35168.62
:57@N 33079.058
:58@N 37605.257
:59@N 33509.232
:60@N 32550.723
:61@N 25789.316
:62@N 40761.413
:63@N 38073.21
:64@N 26478.705
:65@N 30848.596
:66@N 41693.697
:67@N 18815.334
:70@N 18723.854
:71@N 33034.747
:72@N 19245.661
:73@N 15467.302
relax> relax_disp.cpmg_frq(spectrum_id='500_466.67.in', cpmg_frq=466.6666)
Setting the '500_466.67.in' spectrum CPMG frequency 466.6666 Hz.
relax> frq.set(id='500_466.67.in', frq=500000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='500_466.67.in', time=0.03)
Setting the '500_466.67.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='500_MHz\\533.33.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='500_533.33.in', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\500_MHz\\533.33.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 13080.323
:2@N 35456.811
:3@N 34688.595
:4@N 49171.379
:5@N 24066.833
:6@N 5600.9486
:7@N 47201.877
:8@N 32169.933
:10@N 30384.884
:11@N 46508.976
:12@N 34909.926
:13@N 45627.022
:14@N 35197.382
:15@N 29317.401
:16@N 40629.263
:17@N 34680.042
:18@N 32911.329
:19@N 35841.246
:20@N 27979.913
:21@N 26252.021
:22@N 34282.392
:23@N 34355.465
:24@N 23645.647
:25@N 34595.258
:26@N 25597.138
:29@N 31885.397
:31@N 31931.509
:32@N 35110.471
:33@N 35384.239
:34@N 31941.206
:35@N 30082.748
:36@N 30501.993
:37@N 33945.871
:38@N 32132.462
:39@N 36085.601
:40@N 27857.873
:41@N 31222.146
:42@N 36268.327
:43@N 35229.742
:44@N 47800.196
:45@N 26897.353
:46@N 32461.564
:47@N 32843.75
:48@N 32399.986
:49@N 41129.903
:50@N 32982.9
:51@N 32822.08
:52@N 25683.853
:53@N 24724.873
:55@N 29095.966
:56@N 35066.173
:57@N 33156.124
:58@N 37694.623
:59@N 33658.376
:60@N 32588.541
:61@N 25992.519
:62@N 40994.838
:63@N 38333.657
:64@N 26787.812
:65@N 30716.478
:66@N 41813.354
:67@N 19815.216
:70@N 18880.359
:71@N 33277.779
:72@N 19755.821
:73@N 15755.719
relax> relax_disp.cpmg_frq(spectrum_id='500_533.33.in', cpmg_frq=533.3333)
Setting the '500_533.33.in' spectrum CPMG frequency 533.3333 Hz.
relax> frq.set(id='500_533.33.in', frq=500000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='500_533.33.in', time=0.03)
Setting the '500_533.33.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='500_MHz\\533.33.in.bis_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='500_533.33.in.bis', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\500_MHz\\533.33.in.bis_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 13292.562
:2@N 35650.332
:3@N 34638.464
:4@N 49149.552
:5@N 24124.315
:6@N 5694.6442
:7@N 47350.588
:8@N 32310.403
:10@N 30624.342
:11@N 46656.375
:12@N 34888.032
:13@N 45600.494
:14@N 35064.236
:15@N 29015.287
:16@N 40558.47
:17@N 34609.385
:18@N 33340.601
:19@N 35904.81
:20@N 28069.712
:21@N 26256.884
:22@N 34090.154
:23@N 34188.923
:24@N 23418.548
:25@N 34524.197
:26@N 25406.999
:29@N 31766.355
:31@N 32133.122
:32@N 35050.809
:33@N 35179.854
:34@N 31772.845
:35@N 30081.661
:36@N 30527.138
:37@N 33821.041
:38@N 31840.738
:39@N 36261.44
:40@N 27605.157
:41@N 31600.921
:42@N 36497.767
:43@N 35345.825
:44@N 47551.741
:45@N 27032.853
:46@N 32458.525
:47@N 32941.406
:48@N 32353.805
:49@N 41226.532
:50@N 33159.085
:51@N 32807.049
:52@N 25300.67
:53@N 25164.569
:55@N 29191.126
:56@N 35161.375
:57@N 33047.868
:58@N 37628.273
:59@N 33443.466
:60@N 32777.945
:61@N 25963.875
:62@N 40750.009
:63@N 38340.677
:64@N 26720.288
:65@N 30927.0
:66@N 41703.185
:67@N 19351.832
:70@N 19431.29
:71@N 33369.196
:72@N 19454.139
:73@N 15872.749
relax> relax_disp.cpmg_frq(spectrum_id='500_533.33.in.bis',
cpmg_frq=533.3333)
Setting the '500_533.33.in.bis' spectrum CPMG frequency 533.3333 Hz.
relax> frq.set(id='500_533.33.in.bis', frq=500000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='500_533.33.in.bis', time=0.03)
Setting the '500_533.33.in.bis' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='500_MHz\\600.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='500_600.in', heteronuc='N', proton='HN', int_method='height',
int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None,
res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None,
spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\500_MHz\\600.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 13912.1
:2@N 35718.033
:3@N 34672.242
:4@N 49335.18
:5@N 24177.867
:6@N 5589.361
:7@N 47427.565
:8@N 32299.3
:10@N 30482.386
:11@N 46644.39
:12@N 34933.374
:13@N 45570.036
:14@N 35130.378
:15@N 29248.188
:16@N 40658.401
:17@N 34561.466
:18@N 33123.536
:19@N 35913.208
:20@N 27897.294
:21@N 26439.687
:22@N 34077.453
:23@N 34038.24
:24@N 23779.766
:25@N 34557.056
:26@N 25827.879
:29@N 31663.611
:31@N 32163.682
:32@N 35274.247
:33@N 35199.108
:34@N 31812.031
:35@N 30176.671
:36@N 30451.177
:37@N 33694.452
:38@N 32269.365
:39@N 36009.048
:40@N 27589.479
:41@N 31245.266
:42@N 36401.566
:43@N 35049.957
:44@N 47703.947
:45@N 27006.38
:46@N 32692.58
:47@N 32942.431
:48@N 32254.382
:49@N 41244.497
:50@N 33118.073
:51@N 32913.837
:52@N 25784.075
:53@N 25058.667
:55@N 29395.198
:56@N 35109.315
:57@N 33067.853
:58@N 37473.237
:59@N 33554.267
:60@N 32622.472
:61@N 26551.497
:62@N 40805.415
:63@N 38471.528
:64@N 26966.205
:65@N 30891.321
:66@N 41713.683
:67@N 19843.784
:70@N 19295.116
:71@N 33330.505
:72@N 19942.905
:73@N 15787.241
relax> relax_disp.cpmg_frq(spectrum_id='500_600.in', cpmg_frq=600.0)
Setting the '500_600.in' spectrum CPMG frequency 600.0 Hz.
relax> frq.set(id='500_600.in', frq=500000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='500_600.in', time=0.03)
Setting the '500_600.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='500_MHz\\666.67.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='500_666.67.in', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\500_MHz\\666.67.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 14288.756
:2@N 35584.558
:3@N 34620.385
:4@N 49247.787
:5@N 24535.996
:6@N 5746.7649
:7@N 47315.793
:8@N 32363.728
:10@N 30543.031
:11@N 46597.326
:12@N 35022.677
:13@N 45587.293
:14@N 35187.979
:15@N 29298.658
:16@N 40565.389
:17@N 34619.536
:18@N 33070.39
:19@N 35806.901
:20@N 27911.742
:21@N 26384.109
:22@N 34147.312
:23@N 34034.774
:24@N 23595.508
:25@N 34546.775
:26@N 25749.158
:29@N 31406.713
:31@N 31975.356
:32@N 35453.795
:33@N 35114.798
:34@N 31806.778
:35@N 30044.435
:36@N 30305.165
:37@N 33854.818
:38@N 31870.676
:39@N 36245.743
:40@N 27533.99
:41@N 31419.365
:42@N 36324.183
:43@N 35402.431
:44@N 47495.303
:45@N 27036.604
:46@N 32516.218
:47@N 32620.515
:48@N 32289.208
:49@N 41119.696
:50@N 33365.743
:51@N 32798.792
:52@N 26420.752
:53@N 25063.476
:55@N 29464.013
:56@N 35068.269
:57@N 33137.838
:58@N 37655.524
:59@N 33685.415
:60@N 32649.679
:61@N 26966.634
:62@N 40616.46
:63@N 38508.045
:64@N 27458.225
:65@N 30770.415
:66@N 41737.588
:67@N 20640.438
:70@N 19615.342
:71@N 33505.785
:72@N 20695.265
:73@N 15430.429
relax> relax_disp.cpmg_frq(spectrum_id='500_666.67.in', cpmg_frq=666.6666)
Setting the '500_666.67.in' spectrum CPMG frequency 666.6666 Hz.
relax> frq.set(id='500_666.67.in', frq=500000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='500_666.67.in', time=0.03)
Setting the '500_666.67.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='500_MHz\\733.33.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='500_733.33.in', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\500_MHz\\733.33.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 14648.043
:2@N 35683.965
:3@N 34660.584
:4@N 49321.326
:5@N 24731.379
:6@N 5772.7748
:7@N 47357.751
:8@N 32517.478
:10@N 30551.093
:11@N 46713.196
:12@N 35256.763
:13@N 45497.86
:14@N 35104.934
:15@N 29212.28
:16@N 40586.311
:17@N 34508.61
:18@N 33216.401
:19@N 35906.894
:20@N 27928.602
:21@N 26309.097
:22@N 34205.764
:23@N 34188.159
:24@N 23634.873
:25@N 34836.605
:26@N 25869.89
:29@N 31452.378
:31@N 32331.365
:32@N 35567.515
:33@N 35132.199
:34@N 32210.084
:35@N 30067.048
:36@N 30534.073
:37@N 33921.965
:38@N 32348.51
:39@N 36371.342
:40@N 27546.585
:41@N 31373.148
:42@N 36346.829
:43@N 35532.438
:44@N 47758.532
:45@N 27039.211
:46@N 32334.318
:47@N 33045.956
:48@N 32422.613
:49@N 41166.494
:50@N 32964.242
:51@N 32798.223
:52@N 26491.603
:53@N 25091.76
:55@N 29994.141
:56@N 35270.147
:57@N 33261.429
:58@N 37978.538
:59@N 33481.097
:60@N 32737.814
:61@N 26838.689
:62@N 40917.813
:63@N 38800.407
:64@N 27382.747
:65@N 30919.311
:66@N 41866.636
:67@N 20948.089
:70@N 19856.831
:71@N 33364.821
:72@N 20610.17
:73@N 15347.914
relax> relax_disp.cpmg_frq(spectrum_id='500_733.33.in', cpmg_frq=733.3333)
Setting the '500_733.33.in' spectrum CPMG frequency 733.3333 Hz.
relax> frq.set(id='500_733.33.in', frq=500000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='500_733.33.in', time=0.03)
Setting the '500_733.33.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='500_MHz\\800.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='500_800.in', heteronuc='N', proton='HN', int_method='height',
int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None,
res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None,
spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\500_MHz\\800.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 14862.751
:2@N 35585.882
:3@N 34645.302
:4@N 49272.485
:5@N 24753.972
:6@N 5684.3967
:7@N 47417.168
:8@N 32572.437
:10@N 30492.265
:11@N 46738.846
:12@N 34925.041
:13@N 45649.744
:14@N 35183.435
:15@N 29198.752
:16@N 40481.55
:17@N 34740.697
:18@N 33165.331
:19@N 35965.622
:20@N 28175.782
:21@N 26280.775
:22@N 34015.135
:23@N 34118.194
:24@N 23750.68
:25@N 34362.552
:26@N 26043.71
:29@N 31708.172
:31@N 32469.882
:32@N 35778.507
:33@N 35133.099
:34@N 32011.106
:35@N 30194.357
:36@N 30471.717
:37@N 33984.533
:38@N 31902.677
:39@N 36577.61
:40@N 27664.682
:41@N 31317.994
:42@N 36477.589
:43@N 35602.425
:44@N 47634.389
:45@N 27072.862
:46@N 32582.702
:47@N 32737.528
:48@N 32544.015
:49@N 41187.081
:50@N 33245.697
:51@N 33017.969
:52@N 26443.739
:53@N 25114.104
:55@N 30053.597
:56@N 35171.821
:57@N 33272.361
:58@N 37729.843
:59@N 33721.914
:60@N 32819.816
:61@N 26931.875
:62@N 40778.459
:63@N 38577.881
:64@N 27398.616
:65@N 31022.947
:66@N 41783.735
:67@N 21128.513
:70@N 20053.047
:71@N 33390.102
:72@N 21181.203
:73@N 15224.33
relax> relax_disp.cpmg_frq(spectrum_id='500_800.in', cpmg_frq=800.0)
Setting the '500_800.in' spectrum CPMG frequency 800.0 Hz.
relax> frq.set(id='500_800.in', frq=500000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='500_800.in', time=0.03)
Setting the '500_800.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='500_MHz\\866.67.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='500_866.67.in', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\500_MHz\\866.67.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 14834.205
:2@N 35498.799
:3@N 34562.25
:4@N 49239.025
:5@N 24904.093
:6@N 5621.8655
:7@N 47339.79
:8@N 32436.473
:10@N 30561.977
:11@N 46558.757
:12@N 35072.63
:13@N 45744.752
:14@N 35384.598
:15@N 29346.411
:16@N 40550.178
:17@N 34563.462
:18@N 32945.763
:19@N 35909.677
:20@N 28179.519
:21@N 26450.648
:22@N 34269.449
:23@N 34261.676
:24@N 23834.739
:25@N 34687.574
:26@N 26136.174
:29@N 31820.056
:31@N 32476.232
:32@N 35716.163
:33@N 35091.264
:34@N 31842.027
:35@N 30252.405
:36@N 30586.775
:37@N 33821.475
:38@N 31966.293
:39@N 36550.38
:40@N 27585.742
:41@N 31397.202
:42@N 36455.002
:43@N 35331.788
:44@N 47555.874
:45@N 27036.087
:46@N 32595.161
:47@N 32803.227
:48@N 32431.374
:49@N 41321.843
:50@N 33056.042
:51@N 33001.726
:52@N 26866.862
:53@N 25191.474
:55@N 30084.088
:56@N 35134.855
:57@N 33112.569
:58@N 37723.766
:59@N 33508.787
:60@N 32796.988
:61@N 27273.578
:62@N 40971.652
:63@N 38615.637
:64@N 27761.342
:65@N 31238.101
:66@N 41712.681
:67@N 21476.374
:70@N 19936.355
:71@N 33362.913
:72@N 21504.577
:73@N 15418.535
relax> relax_disp.cpmg_frq(spectrum_id='500_866.67.in', cpmg_frq=866.6666)
Setting the '500_866.67.in' spectrum CPMG frequency 866.6666 Hz.
relax> frq.set(id='500_866.67.in', frq=500000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='500_866.67.in', time=0.03)
Setting the '500_866.67.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='500_MHz\\933.33.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='500_933.33.in', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\500_MHz\\933.33.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 14895.331
:2@N 35558.6
:3@N 34537.2
:4@N 49294.717
:5@N 24874.985
:6@N 5723.1319
:7@N 47207.529
:8@N 32328.769
:10@N 30461.063
:11@N 46489.807
:12@N 35191.454
:13@N 45764.224
:14@N 35497.281
:15@N 29219.709
:16@N 40589.924
:17@N 34702.364
:18@N 33290.11
:19@N 35920.366
:20@N 27992.753
:21@N 26800.298
:22@N 34161.92
:23@N 34119.543
:24@N 23868.983
:25@N 34631.308
:26@N 26133.906
:29@N 31547.895
:31@N 32403.592
:32@N 35617.997
:33@N 35109.75
:34@N 32090.295
:35@N 30302.147
:36@N 30550.733
:37@N 33872.826
:38@N 32079.898
:39@N 36455.548
:40@N 27576.796
:41@N 31474.554
:42@N 36421.147
:43@N 35539.076
:44@N 47551.85
:45@N 27259.748
:46@N 32513.556
:47@N 32961.585
:48@N 32377.113
:49@N 41291.014
:50@N 33164.207
:51@N 32969.653
:52@N 26985.807
:53@N 25056.988
:55@N 30045.979
:56@N 35325.281
:57@N 33114.821
:58@N 37912.568
:59@N 33602.455
:60@N 33003.711
:61@N 27656.863
:62@N 41155.803
:63@N 38695.054
:64@N 27894.602
:65@N 30902.042
:66@N 41719.71
:67@N 21936.968
:70@N 20182.933
:71@N 33594.549
:72@N 21420.534
:73@N 15551.25
relax> relax_disp.cpmg_frq(spectrum_id='500_933.33.in', cpmg_frq=933.3333)
Setting the '500_933.33.in' spectrum CPMG frequency 933.3333 Hz.
relax> frq.set(id='500_933.33.in', frq=500000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='500_933.33.in', time=0.03)
Setting the '500_933.33.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='500_MHz\\933.33.in.bis_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='500_933.33.in.bis', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\500_MHz\\933.33.in.bis_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 15229.362
:2@N 35613.376
:3@N 34749.83
:4@N 49229.692
:5@N 24956.402
:6@N 5643.1265
:7@N 47131.601
:8@N 32435.217
:10@N 30422.563
:11@N 46533.53
:12@N 34942.655
:13@N 45594.843
:14@N 35069.502
:15@N 29120.71
:16@N 40614.679
:17@N 34571.391
:18@N 33167.946
:19@N 35861.033
:20@N 28017.402
:21@N 26504.016
:22@N 34266.075
:23@N 34103.325
:24@N 23736.228
:25@N 34756.055
:26@N 26045.027
:29@N 31516.166
:31@N 32446.023
:32@N 35532.393
:33@N 34915.682
:34@N 31939.354
:35@N 30223.588
:36@N 30446.362
:37@N 33963.351
:38@N 32158.016
:39@N 36331.365
:40@N 27525.512
:41@N 31327.511
:42@N 36406.927
:43@N 35176.551
:44@N 47344.993
:45@N 27016.338
:46@N 32537.324
:47@N 32865.426
:48@N 32272.62
:49@N 41379.769
:50@N 33169.65
:51@N 32884.827
:52@N 27029.855
:53@N 25049.972
:55@N 30160.261
:56@N 35247.235
:57@N 33063.503
:58@N 37803.247
:59@N 33555.22
:60@N 32926.579
:61@N 27348.61
:62@N 41026.941
:63@N 38853.461
:64@N 27898.98
:65@N 31050.883
:66@N 41857.417
:67@N 21928.388
:70@N 20069.04
:71@N 33655.205
:72@N 21097.418
:73@N 15474.072
relax> relax_disp.cpmg_frq(spectrum_id='500_933.33.in.bis',
cpmg_frq=933.3333)
Setting the '500_933.33.in.bis' spectrum CPMG frequency 933.3333 Hz.
relax> frq.set(id='500_933.33.in.bis', frq=500000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='500_933.33.in.bis', time=0.03)
Setting the '500_933.33.in.bis' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='500_MHz\\1000.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='500_1000.in', heteronuc='N', proton='HN', int_method='height',
int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None,
res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None,
spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\500_MHz\\1000.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 15452.232
:2@N 35656.747
:3@N 34620.493
:4@N 49310.788
:5@N 25154.775
:6@N 5683.8093
:7@N 47286.883
:8@N 32502.69
:10@N 30457.495
:11@N 46552.427
:12@N 35111.286
:13@N 45856.226
:14@N 35217.464
:15@N 29428.97
:16@N 40510.311
:17@N 34754.35
:18@N 32922.56
:19@N 35982.292
:20@N 27959.017
:21@N 26678.041
:22@N 34017.798
:23@N 34218.069
:24@N 23783.367
:25@N 34625.978
:26@N 25904.439
:29@N 31479.159
:31@N 32501.4
:32@N 35755.775
:33@N 35196.513
:34@N 31939.176
:35@N 30083.413
:36@N 30424.405
:37@N 33967.504
:38@N 32368.718
:39@N 36545.499
:40@N 27614.82
:41@N 31255.557
:42@N 36462.22
:43@N 35131.589
:44@N 47525.409
:45@N 27222.561
:46@N 32578.358
:47@N 32818.585
:48@N 32299.115
:49@N 41330.568
:50@N 33128.863
:51@N 32855.971
:52@N 27106.846
:53@N 24939.166
:55@N 30061.23
:56@N 35006.044
:57@N 33003.75
:58@N 37491.939
:59@N 33776.944
:60@N 33021.396
:61@N 27553.74
:62@N 40742.053
:63@N 38820.878
:64@N 27900.325
:65@N 30993.752
:66@N 41943.503
:67@N 22301.77
:70@N 20229.099
:71@N 33574.087
:72@N 21461.571
:73@N 15689.319
relax> relax_disp.cpmg_frq(spectrum_id='500_1000.in', cpmg_frq=1000.0)
Setting the '500_1000.in' spectrum CPMG frequency 1000.0 Hz.
relax> frq.set(id='500_1000.in', frq=500000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='500_1000.in', time=0.03)
Setting the '500_1000.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='800_MHz\\reference.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='800_reference.in', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\800_MHz\\reference.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 55016.173
:2@N 115841.42
:3@N 111197.35
:4@N 179861.72
:5@N 87519.036
:6@N 20670.274
:7@N 172408.51
:8@N 121952.51
:10@N 107929.48
:11@N 166994.27
:12@N 116038.93
:13@N 164314.74
:14@N 131304.78
:15@N 103341.21
:16@N 153385.51
:17@N 136442.29
:18@N 118075.05
:19@N 136547.8
:20@N 96849.544
:21@N 92449.456
:22@N 132427.8
:23@N 140639.77
:24@N 92224.557
:25@N 121067.54
:26@N 95661.471
:27@N -20489.532
:28@N 175932.89
:29@N 116387.38
:30@N 21519.171
:31@N 126093.85
:32@N 127022.63
:33@N 133429.74
:34@N 113965.83
:35@N 108784.45
:36@N 102854.35
:37@N 136612.98
:38@N 113315.55
:39@N 134821.31
:40@N 96946.32
:41@N 117257.33
:42@N 142016.32
:43@N 118345.49
:44@N 161349.18
:45@N 94491.618
:46@N 121918.87
:47@N 126527.54
:48@N 129155.52
:49@N 148777.46
:50@N 133566.63
:51@N 121382.62
:52@N 94240.554
:53@N 83242.764
:55@N 115334.6
:56@N 132426.71
:57@N 129314.32
:58@N 140510.83
:59@N 133253.5
:60@N 134839.44
:61@N 100740.64
:62@N 131741.32
:63@N 121281.79
:64@N 96457.533
:65@N 110857.49
:66@N 152672.04
:67@N 89722.502
:70@N 75506.418
relax> relax_disp.cpmg_frq(spectrum_id='800_reference.in', cpmg_frq=None)
Setting the '800_reference.in' spectrum CPMG frequency None Hz.
relax> frq.set(id='800_reference.in', frq=800000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='800_reference.in', time=0.03)
Setting the '800_reference.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='800_MHz\\66.667.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='800_66.667.in', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\800_MHz\\66.667.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 23035.747
:2@N 99629.762
:3@N 95663.137
:4@N 170898.93
:5@N 47323.876
:6@N 20199.122
:7@N 166554.88
:8@N 90061.074
:10@N 84726.204
:11@N 150502.33
:12@N 92998.531
:13@N 163435.07
:14@N 101373.01
:15@N 83407.837
:16@N 138191.26
:17@N 110104.9
:18@N 94324.035
:19@N 111351.79
:20@N 76339.41
:21@N 62008.453
:22@N 105904.04
:23@N 106301.98
:24@N 72996.32
:25@N 95486.742
:26@N 58067.989
:27@N -17168.51
:28@N 168914.73
:29@N 94038.555
:30@N 21386.951
:31@N 93982.899
:32@N 86097.484
:33@N 101943.37
:34@N 85683.111
:35@N 86985.768
:36@N 86011.237
:37@N 109840.97
:38@N 87017.879
:39@N 91682.649
:40@N 76370.44
:41@N 91393.531
:42@N 110171.11
:43@N 94552.366
:44@N 128582.81
:45@N 74583.525
:46@N 92087.49
:47@N 97507.255
:48@N 100338.42
:49@N 130483.05
:50@N 105467.96
:51@N 93099.697
:52@N 46863.758
:53@N 61055.806
:55@N 68629.994
:56@N 110055.52
:57@N 105727.6
:58@N 111769.5
:59@N 98758.603
:60@N 99517.201
:61@N 54357.946
:62@N 108999.78
:63@N 84549.759
:64@N 55014.55
:65@N 80569.666
:66@N 129366.1
:67@N 36438.01
:70@N 38763.157
relax> relax_disp.cpmg_frq(spectrum_id='800_66.667.in', cpmg_frq=66.6666)
Setting the '800_66.667.in' spectrum CPMG frequency 66.6666 Hz.
relax> frq.set(id='800_66.667.in', frq=800000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='800_66.667.in', time=0.03)
Setting the '800_66.667.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='800_MHz\\133.33.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='800_133.33.in', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\800_MHz\\133.33.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 22894.885
:2@N 100150.36
:3@N 95906.834
:4@N 170990.52
:5@N 48550.561
:6@N 19898.236
:7@N 166298.89
:8@N 91244.165
:10@N 85721.984
:11@N 151202.09
:12@N 94337.569
:13@N 163296.13
:14@N 101879.73
:15@N 83945.257
:16@N 138192.78
:17@N 109974.13
:18@N 93946.229
:19@N 111401.15
:20@N 77037.149
:21@N 63472.065
:22@N 105859.41
:23@N 106508.83
:24@N 72641.885
:25@N 95683.889
:26@N 58919.208
:27@N -17210.185
:28@N 168579.02
:29@N 93901.156
:30@N 21317.613
:31@N 95517.758
:32@N 88204.327
:33@N 102713.88
:34@N 86747.649
:35@N 87721.413
:36@N 85637.601
:37@N 109727.03
:38@N 87964.796
:39@N 93475.606
:40@N 76675.768
:41@N 91354.427
:42@N 111921.49
:43@N 94210.77
:44@N 128343.66
:45@N 74354.332
:46@N 93600.352
:47@N 98760.693
:48@N 101691.93
:49@N 131138.24
:50@N 105732.17
:51@N 93887.296
:52@N 48643.794
:53@N 62448.011
:55@N 70455.248
:56@N 110516.43
:57@N 106801.74
:58@N 112022.84
:59@N 99435.891
:60@N 100341.33
:61@N 53892.161
:62@N 110187.73
:63@N 85411.032
:64@N 56560.609
:65@N 81326.701
:66@N 130469.89
:67@N 37089.041
:70@N 40007.044
relax> relax_disp.cpmg_frq(spectrum_id='800_133.33.in', cpmg_frq=133.3333)
Setting the '800_133.33.in' spectrum CPMG frequency 133.3333 Hz.
relax> frq.set(id='800_133.33.in', frq=800000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='800_133.33.in', time=0.03)
Setting the '800_133.33.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='800_MHz\\133.33.in.bis_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='800_133.33.in.bis', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\800_MHz\\133.33.in.bis_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 23431.581
:2@N 100306.27
:3@N 96166.008
:4@N 170997.76
:5@N 48956.05
:6@N 20112.967
:7@N 166406.37
:8@N 91117.831
:10@N 85470.791
:11@N 151426.7
:12@N 93685.309
:13@N 163557.77
:14@N 101814.42
:15@N 83901.731
:16@N 138482.51
:17@N 109968.57
:18@N 94318.243
:19@N 111288.77
:20@N 76842.26
:21@N 63195.203
:22@N 105997.25
:23@N 106389.21
:24@N 73205.203
:25@N 95375.334
:26@N 58665.233
:27@N -17215.423
:28@N 168776.86
:29@N 93770.941
:30@N 21340.061
:31@N 95648.306
:32@N 88354.911
:33@N 102912.83
:34@N 86994.371
:35@N 87097.668
:36@N 85683.082
:37@N 109997.53
:38@N 87610.416
:39@N 93572.559
:40@N 76349.028
:41@N 91096.708
:42@N 111332.49
:43@N 94558.52
:44@N 128645.46
:45@N 74991.508
:46@N 93892.141
:47@N 98662.815
:48@N 102051.97
:49@N 131442.13
:50@N 105835.44
:51@N 93808.334
:52@N 49097.536
:53@N 61882.84
:55@N 70387.353
:56@N 110595.3
:57@N 105983.39
:58@N 112222.9
:59@N 99377.886
:60@N 99936.482
:61@N 54511.855
:62@N 109820.57
:63@N 85926.192
:64@N 56397.873
:65@N 80923.209
:66@N 130290.37
:67@N 37042.346
:70@N 39866.015
relax> relax_disp.cpmg_frq(spectrum_id='800_133.33.in.bis',
cpmg_frq=133.3333)
Setting the '800_133.33.in.bis' spectrum CPMG frequency 133.3333 Hz.
relax> frq.set(id='800_133.33.in.bis', frq=800000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='800_133.33.in.bis', time=0.03)
Setting the '800_133.33.in.bis' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='800_MHz\\200.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='800_200.in', heteronuc='N', proton='HN', int_method='height',
int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None,
res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None,
spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\800_MHz\\200.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 24305.555
:2@N 99866.425
:3@N 95727.109
:4@N 171598.73
:5@N 50690.63
:6@N 20134.273
:7@N 166388.02
:8@N 92489.917
:10@N 85010.984
:11@N 151105.36
:12@N 94246.363
:13@N 163528.06
:14@N 102179.68
:15@N 83736.305
:16@N 138350.69
:17@N 110684.1
:18@N 94496.827
:19@N 111801.77
:20@N 76986.83
:21@N 64522.053
:22@N 106682.08
:23@N 107776.2
:24@N 73895.599
:25@N 96000.368
:26@N 60936.634
:27@N -17447.21
:28@N 169370.69
:29@N 94890.171
:30@N 21929.152
:31@N 96731.077
:32@N 89485.573
:33@N 103114.27
:34@N 87345.273
:35@N 88048.949
:36@N 86028.338
:37@N 110225.21
:38@N 87611.186
:39@N 95052.975
:40@N 76612.649
:41@N 91281.875
:42@N 112257.56
:43@N 94900.696
:44@N 129586.77
:45@N 75161.984
:46@N 94990.178
:47@N 99579.078
:48@N 102634.31
:49@N 131310.56
:50@N 106535.97
:51@N 94911.332
:52@N 50486.848
:53@N 63198.159
:55@N 73151.964
:56@N 111612.51
:57@N 106992.73
:58@N 112964.38
:59@N 100205.98
:60@N 101995.85
:61@N 56149.345
:62@N 110838.65
:63@N 87055.23
:64@N 58198.039
:65@N 82127.959
:66@N 130889.09
:67@N 37463.24
:70@N 40695.053
relax> relax_disp.cpmg_frq(spectrum_id='800_200.in', cpmg_frq=200.0)
Setting the '800_200.in' spectrum CPMG frequency 200.0 Hz.
relax> frq.set(id='800_200.in', frq=800000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='800_200.in', time=0.03)
Setting the '800_200.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='800_MHz\\266.67.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='800_266.67.in', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\800_MHz\\266.67.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 24289.212
:2@N 100591.42
:3@N 96624.163
:4@N 170741.44
:5@N 52640.882
:6@N 20084.813
:7@N 166314.8
:8@N 92743.312
:10@N 85533.016
:11@N 151407.64
:12@N 95125.653
:13@N 163617.94
:14@N 103206.36
:15@N 84391.168
:16@N 138304.63
:17@N 110797.63
:18@N 95519.429
:19@N 112303.08
:20@N 77840.932
:21@N 65538.096
:22@N 106612.05
:23@N 108479.74
:24@N 73773.567
:25@N 96382.989
:26@N 62705.659
:27@N -17009.835
:28@N 168507.43
:29@N 94322.124
:30@N 21536.032
:31@N 97318.461
:32@N 91602.642
:33@N 103084.79
:34@N 88259.59
:35@N 87735.126
:36@N 86131.115
:37@N 109801.65
:38@N 88219.192
:39@N 96406.682
:40@N 77046.214
:41@N 92155.078
:42@N 112264.21
:43@N 94942.41
:44@N 128748.1
:45@N 75489.702
:46@N 95245.605
:47@N 99821.317
:48@N 102636.08
:49@N 131852.08
:50@N 106020.96
:51@N 95192.679
:52@N 52427.773
:53@N 64145.683
:55@N 75767.739
:56@N 111250.61
:57@N 107758.48
:58@N 113702.97
:59@N 102250.57
:60@N 104222.54
:61@N 57804.811
:62@N 111108.97
:63@N 88602.166
:64@N 60810.348
:65@N 83698.895
:66@N 131927.44
:67@N 38957.75
:70@N 41033.292
relax> relax_disp.cpmg_frq(spectrum_id='800_266.67.in', cpmg_frq=266.6666)
Setting the '800_266.67.in' spectrum CPMG frequency 266.6666 Hz.
relax> frq.set(id='800_266.67.in', frq=800000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='800_266.67.in', time=0.03)
Setting the '800_266.67.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='800_MHz\\333.33.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='800_333.33.in', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\800_MHz\\333.33.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 25259.402
:2@N 100770.35
:3@N 96160.677
:4@N 170855.52
:5@N 54673.995
:6@N 20101.939
:7@N 166620.68
:8@N 94852.414
:10@N 85756.065
:11@N 152104.65
:12@N 95612.312
:13@N 163711.53
:14@N 103973.9
:15@N 84380.946
:16@N 138684.84
:17@N 110866.7
:18@N 95542.612
:19@N 111618.16
:20@N 77943.16
:21@N 67208.122
:22@N 107102.2
:23@N 109659.66
:24@N 73165.914
:25@N 96587.68
:26@N 64802.155
:27@N -17155.466
:28@N 168997.54
:29@N 94840.257
:30@N 21672.704
:31@N 98894.846
:32@N 94053.515
:33@N 103466.35
:34@N 88719.561
:35@N 88247.805
:36@N 85687.442
:37@N 110223.18
:38@N 88971.811
:39@N 97827.689
:40@N 76123.679
:41@N 92060.761
:42@N 113234.62
:43@N 94661.936
:44@N 128829.38
:45@N 75242.347
:46@N 96212.27
:47@N 99831.443
:48@N 103234.9
:49@N 132645.42
:50@N 105901.72
:51@N 95506.868
:52@N 54418.174
:53@N 64727.711
:55@N 78076.094
:56@N 111065.73
:57@N 107474.14
:58@N 114030.99
:59@N 102440.83
:60@N 104555.66
:61@N 59072.272
:62@N 112436.15
:63@N 91614.185
:64@N 63225.493
:65@N 85388.161
:66@N 132947.07
:67@N 39630.564
:70@N 42886.468
relax> relax_disp.cpmg_frq(spectrum_id='800_333.33.in', cpmg_frq=333.3333)
Setting the '800_333.33.in' spectrum CPMG frequency 333.3333 Hz.
relax> frq.set(id='800_333.33.in', frq=800000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='800_333.33.in', time=0.03)
Setting the '800_333.33.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='800_MHz\\400.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='800_400.in', heteronuc='N', proton='HN', int_method='height',
int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None,
res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None,
spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\800_MHz\\400.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 26719.629
:2@N 100851.91
:3@N 95626.166
:4@N 171184.09
:5@N 56817.207
:6@N 20069.164
:7@N 166820.99
:8@N 95197.147
:10@N 86179.253
:11@N 151917.21
:12@N 96541.287
:13@N 163407.81
:14@N 104243.05
:15@N 84587.694
:16@N 138692.62
:17@N 110569.22
:18@N 95351.033
:19@N 111991.74
:20@N 78080.173
:21@N 67849.967
:22@N 107528.73
:23@N 109901.03
:24@N 73630.447
:25@N 97054.414
:26@N 66818.796
:27@N -17013.568
:28@N 169154.4
:29@N 94578.359
:30@N 21502.985
:31@N 99572.069
:32@N 95105.722
:33@N 103704.16
:34@N 89259.675
:35@N 88004.6
:36@N 85827.151
:37@N 110659.29
:38@N 89374.073
:39@N 98984.552
:40@N 76626.79
:41@N 92384.251
:42@N 113581.06
:43@N 95028.423
:44@N 129055.05
:45@N 75559.772
:46@N 96701.777
:47@N 100806.79
:48@N 103199.14
:49@N 132562.79
:50@N 106526.61
:51@N 96154.768
:52@N 56424.46
:53@N 65139.092
:55@N 79367.202
:56@N 111283.12
:57@N 107629.8
:58@N 114179.3
:59@N 103393.31
:60@N 105380.87
:61@N 62234.568
:62@N 113324.91
:63@N 92947.406
:64@N 65361.837
:65@N 86325.701
:66@N 133703.87
:67@N 40183.814
:70@N 43297.363
relax> relax_disp.cpmg_frq(spectrum_id='800_400.in', cpmg_frq=400.0)
Setting the '800_400.in' spectrum CPMG frequency 400.0 Hz.
relax> frq.set(id='800_400.in', frq=800000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='800_400.in', time=0.03)
Setting the '800_400.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='800_MHz\\466.67.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='800_466.67.in', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\800_MHz\\466.67.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 27003.014
:2@N 100905.9
:3@N 96459.171
:4@N 171251.59
:5@N 59703.86
:6@N 20322.452
:7@N 166653.8
:8@N 95689.59
:10@N 86294.5
:11@N 151799.56
:12@N 96598.447
:13@N 163641.15
:14@N 104385.1
:15@N 84583.503
:16@N 138460.69
:17@N 110571.6
:18@N 95556.02
:19@N 111914.37
:20@N 78384.516
:21@N 69167.308
:22@N 107007.78
:23@N 110425.23
:24@N 73643.284
:25@N 97125.674
:26@N 68404.064
:27@N -17545.488
:28@N 169098.12
:29@N 95039.953
:30@N 21506.447
:31@N 100230.99
:32@N 96780.416
:33@N 103696.11
:34@N 89992.531
:35@N 87893.742
:36@N 85851.373
:37@N 110154.38
:38@N 88875.864
:39@N 99958.714
:40@N 76670.552
:41@N 92924.934
:42@N 113879.51
:43@N 94357.127
:44@N 129346.92
:45@N 75809.948
:46@N 96859.188
:47@N 101095.68
:48@N 103869.88
:49@N 133550.88
:50@N 106336.79
:51@N 96081.664
:52@N 59800.1
:53@N 65931.692
:55@N 81465.831
:56@N 111083.77
:57@N 106866.28
:58@N 114253.85
:59@N 103317.59
:60@N 105606.99
:61@N 62828.977
:62@N 113192.69
:63@N 93478.73
:64@N 67078.602
:65@N 86904.584
:66@N 134045.44
:67@N 42248.407
:70@N 44655.415
relax> relax_disp.cpmg_frq(spectrum_id='800_466.67.in', cpmg_frq=466.6666)
Setting the '800_466.67.in' spectrum CPMG frequency 466.6666 Hz.
relax> frq.set(id='800_466.67.in', frq=800000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='800_466.67.in', time=0.03)
Setting the '800_466.67.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='800_MHz\\533.33.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='800_533.33.in', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\800_MHz\\533.33.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 29266.27
:2@N 100721.68
:3@N 96503.304
:4@N 171507.2
:5@N 61073.487
:6@N 19933.56
:7@N 166283.08
:8@N 96075.588
:10@N 86299.793
:11@N 152036.24
:12@N 96835.874
:13@N 163568.22
:14@N 104818.52
:15@N 84676.468
:16@N 138684.56
:17@N 110662.64
:18@N 96081.339
:19@N 111830.94
:20@N 78288.388
:21@N 69283.278
:22@N 107161.82
:23@N 110547.99
:24@N 74152.953
:25@N 97344.153
:26@N 69160.279
:27@N -17537.434
:28@N 169061.19
:29@N 94215.466
:30@N 21496.752
:31@N 100145.14
:32@N 97823.625
:33@N 103953.36
:34@N 89674.759
:35@N 88456.638
:36@N 86577.259
:37@N 110738.91
:38@N 89530.576
:39@N 100404.69
:40@N 76869.96
:41@N 92840.07
:42@N 114052.91
:43@N 94583.787
:44@N 129167.4
:45@N 75595.989
:46@N 97502.23
:47@N 101473.6
:48@N 103997.64
:49@N 133215.99
:50@N 105808.07
:51@N 96336.095
:52@N 61196.991
:53@N 65936.633
:55@N 83415.155
:56@N 110920.76
:57@N 107254.57
:58@N 114521.79
:59@N 104470.58
:60@N 106292.29
:61@N 65094.634
:62@N 113364.21
:63@N 94335.839
:64@N 68730.658
:65@N 87054.383
:66@N 134535.27
:67@N 44126.852
:70@N 46303.662
relax> relax_disp.cpmg_frq(spectrum_id='800_533.33.in', cpmg_frq=533.3333)
Setting the '800_533.33.in' spectrum CPMG frequency 533.3333 Hz.
relax> frq.set(id='800_533.33.in', frq=800000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='800_533.33.in', time=0.03)
Setting the '800_533.33.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='800_MHz\\533.33.in.bis_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='800_533.33.in.bis', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\800_MHz\\533.33.in.bis_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 28591.099
:2@N 100998.15
:3@N 96502.101
:4@N 171584.43
:5@N 62627.776
:6@N 19925.142
:7@N 166496.53
:8@N 96735.096
:10@N 86060.241
:11@N 152052.79
:12@N 97153.241
:13@N 163634.94
:14@N 104075.65
:15@N 84571.417
:16@N 138314.62
:17@N 110612.79
:18@N 95663.825
:19@N 112023.6
:20@N 78772.837
:21@N 70120.022
:22@N 106911.01
:23@N 111207.0
:24@N 73593.6
:25@N 96695.458
:26@N 69173.661
:27@N -17736.507
:28@N 169196.37
:29@N 94807.578
:30@N 21555.453
:31@N 100596.16
:32@N 98756.097
:33@N 104004.92
:34@N 89897.601
:35@N 88103.714
:36@N 86237.686
:37@N 110591.16
:38@N 89905.492
:39@N 101014.18
:40@N 76691.85
:41@N 92727.785
:42@N 114070.74
:43@N 95426.182
:44@N 128820.93
:45@N 75267.027
:46@N 97064.311
:47@N 101283.65
:48@N 103817.37
:49@N 133571.18
:50@N 106329.47
:51@N 95863.356
:52@N 61228.776
:53@N 65901.862
:55@N 83313.832
:56@N 111053.41
:57@N 107549.04
:58@N 114348.22
:59@N 104449.04
:60@N 106660.07
:61@N 65571.583
:62@N 113136.56
:63@N 94361.474
:64@N 68157.129
:65@N 87085.891
:66@N 134273.94
:67@N 44030.662
:70@N 47040.817
relax> relax_disp.cpmg_frq(spectrum_id='800_533.33.in.bis',
cpmg_frq=533.3333)
Setting the '800_533.33.in.bis' spectrum CPMG frequency 533.3333 Hz.
relax> frq.set(id='800_533.33.in.bis', frq=800000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='800_533.33.in.bis', time=0.03)
Setting the '800_533.33.in.bis' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='800_MHz\\600.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='800_600.in', heteronuc='N', proton='HN', int_method='height',
int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None,
res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None,
spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\800_MHz\\600.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 30802.391
:2@N 100885.81
:3@N 96437.96
:4@N 170836.57
:5@N 63928.673
:6@N 19883.118
:7@N 166377.19
:8@N 97147.344
:10@N 86424.112
:11@N 151931.25
:12@N 97029.574
:13@N 163521.0
:14@N 104767.3
:15@N 84603.781
:16@N 138606.78
:17@N 110646.34
:18@N 96040.13
:19@N 112163.33
:20@N 78466.856
:21@N 69784.742
:22@N 107039.64
:23@N 111168.06
:24@N 74032.19
:25@N 97332.266
:26@N 70909.404
:27@N -17412.791
:28@N 169194.03
:29@N 94494.847
:30@N 21569.985
:31@N 100694.08
:32@N 99135.54
:33@N 103976.67
:34@N 90362.657
:35@N 87951.445
:36@N 85988.348
:37@N 110380.5
:38@N 89810.192
:39@N 101590.27
:40@N 76489.453
:41@N 92987.85
:42@N 114320.48
:43@N 94523.698
:44@N 129076.74
:45@N 76069.495
:46@N 97635.605
:47@N 101495.85
:48@N 103805.14
:49@N 133192.6
:50@N 106252.83
:51@N 96509.258
:52@N 63165.034
:53@N 66369.554
:55@N 84109.163
:56@N 110512.08
:57@N 106931.83
:58@N 114376.0
:59@N 104238.5
:60@N 107315.39
:61@N 66529.401
:62@N 113134.71
:63@N 94798.359
:64@N 69467.908
:65@N 87739.054
:66@N 134608.19
:67@N 45397.324
:70@N 47902.702
relax> relax_disp.cpmg_frq(spectrum_id='800_600.in', cpmg_frq=600.0)
Setting the '800_600.in' spectrum CPMG frequency 600.0 Hz.
relax> frq.set(id='800_600.in', frq=800000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='800_600.in', time=0.03)
Setting the '800_600.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='800_MHz\\666.67.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='800_666.67.in', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\800_MHz\\666.67.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 32227.062
:2@N 101156.76
:3@N 97026.979
:4@N 171439.44
:5@N 64604.267
:6@N 20183.45
:7@N 166581.3
:8@N 97399.907
:10@N 86203.026
:11@N 151930.25
:12@N 96829.484
:13@N 163692.31
:14@N 104557.99
:15@N 84570.019
:16@N 138476.38
:17@N 110490.61
:18@N 95563.948
:19@N 112224.81
:20@N 78566.021
:21@N 70270.162
:22@N 107176.93
:23@N 111519.31
:24@N 73966.113
:25@N 97327.804
:26@N 70860.81
:27@N -17321.528
:28@N 169040.92
:29@N 94370.82
:30@N 21633.203
:31@N 101746.81
:32@N 100127.51
:33@N 104134.93
:34@N 90561.969
:35@N 88254.435
:36@N 85632.416
:37@N 110272.8
:38@N 89468.971
:39@N 102231.73
:40@N 76449.969
:41@N 92686.384
:42@N 114667.63
:43@N 94716.971
:44@N 129199.53
:45@N 75282.058
:46@N 98094.283
:47@N 101664.6
:48@N 103990.56
:49@N 133771.05
:50@N 106497.77
:51@N 96296.232
:52@N 65009.126
:53@N 66630.449
:55@N 85325.258
:56@N 110834.05
:57@N 107209.02
:58@N 114757.07
:59@N 104684.46
:60@N 107508.0
:61@N 68070.647
:62@N 113762.71
:63@N 95170.811
:64@N 70748.035
:65@N 87818.653
:66@N 134348.02
:67@N 47226.167
:70@N 48972.729
relax> relax_disp.cpmg_frq(spectrum_id='800_666.67.in', cpmg_frq=666.6666)
Setting the '800_666.67.in' spectrum CPMG frequency 666.6666 Hz.
relax> frq.set(id='800_666.67.in', frq=800000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='800_666.67.in', time=0.03)
Setting the '800_666.67.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='800_MHz\\733.33.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='800_733.33.in', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\800_MHz\\733.33.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 33403.914
:2@N 101279.08
:3@N 96884.706
:4@N 171718.72
:5@N 66621.889
:6@N 20163.282
:7@N 166543.59
:8@N 97685.848
:10@N 86644.692
:11@N 151785.26
:12@N 97253.257
:13@N 163466.64
:14@N 104836.9
:15@N 85252.268
:16@N 138309.52
:17@N 110316.37
:18@N 95764.368
:19@N 111676.48
:20@N 78550.748
:21@N 70497.455
:22@N 106951.45
:23@N 111305.65
:24@N 74212.606
:25@N 96905.016
:26@N 71679.019
:27@N -17503.659
:28@N 169094.72
:29@N 94466.606
:30@N 21609.116
:31@N 101693.67
:32@N 100786.72
:33@N 103825.26
:34@N 90664.528
:35@N 88233.258
:36@N 85772.939
:37@N 110543.71
:38@N 89463.73
:39@N 102249.34
:40@N 76574.462
:41@N 92987.44
:42@N 114963.69
:43@N 94662.558
:44@N 128901.12
:45@N 75819.394
:46@N 98083.693
:47@N 101223.68
:48@N 104264.56
:49@N 133520.58
:50@N 106123.19
:51@N 96697.272
:52@N 66204.216
:53@N 66828.483
:55@N 85693.435
:56@N 110709.33
:57@N 107258.65
:58@N 114647.7
:59@N 104692.21
:60@N 107831.26
:61@N 68854.998
:62@N 113833.08
:63@N 95507.705
:64@N 71842.427
:65@N 87548.487
:66@N 134840.54
:67@N 48428.822
:70@N 49560.47
relax> relax_disp.cpmg_frq(spectrum_id='800_733.33.in', cpmg_frq=733.3333)
Setting the '800_733.33.in' spectrum CPMG frequency 733.3333 Hz.
relax> frq.set(id='800_733.33.in', frq=800000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='800_733.33.in', time=0.03)
Setting the '800_733.33.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='800_MHz\\800.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='800_800.in', heteronuc='N', proton='HN', int_method='height',
int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None,
res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None,
spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\800_MHz\\800.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 35769.45
:2@N 101965.73
:3@N 97133.544
:4@N 171807.79
:5@N 66694.061
:6@N 20055.22
:7@N 166358.59
:8@N 97416.842
:10@N 86370.127
:11@N 152194.55
:12@N 97224.315
:13@N 163562.84
:14@N 105150.03
:15@N 84721.16
:16@N 138091.88
:17@N 110342.69
:18@N 96067.809
:19@N 112248.05
:20@N 78625.762
:21@N 70941.229
:22@N 106857.08
:23@N 111706.79
:24@N 73697.676
:25@N 96854.189
:26@N 72038.068
:27@N -17456.997
:28@N 169088.4
:29@N 94577.741
:30@N 21533.635
:31@N 101393.33
:32@N 100821.94
:33@N 104162.93
:34@N 90706.324
:35@N 88148.948
:36@N 86381.367
:37@N 110606.71
:38@N 90400.543
:39@N 102823.43
:40@N 76992.613
:41@N 92800.19
:42@N 114668.69
:43@N 94153.077
:44@N 129235.43
:45@N 76735.032
:46@N 97828.456
:47@N 101600.59
:48@N 104145.14
:49@N 133163.11
:50@N 106143.77
:51@N 96524.738
:52@N 67681.209
:53@N 66221.377
:55@N 86592.328
:56@N 110676.94
:57@N 107232.15
:58@N 114508.07
:59@N 105337.86
:60@N 107728.36
:61@N 69957.79
:62@N 113699.32
:63@N 95414.456
:64@N 71915.44
:65@N 88281.806
:66@N 134560.46
:67@N 49726.057
:70@N 51244.752
relax> relax_disp.cpmg_frq(spectrum_id='800_800.in', cpmg_frq=800.0)
Setting the '800_800.in' spectrum CPMG frequency 800.0 Hz.
relax> frq.set(id='800_800.in', frq=800000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='800_800.in', time=0.03)
Setting the '800_800.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='800_MHz\\866.67.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='800_866.67.in', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\800_MHz\\866.67.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 36732.29
:2@N 101932.33
:3@N 96846.259
:4@N 171243.18
:5@N 68334.54
:6@N 19992.465
:7@N 166199.8
:8@N 97655.11
:10@N 86130.443
:11@N 151847.57
:12@N 97278.054
:13@N 163561.73
:14@N 104736.5
:15@N 84900.519
:16@N 138274.83
:17@N 110517.03
:18@N 95549.771
:19@N 111726.04
:20@N 78416.552
:21@N 71534.523
:22@N 106426.96
:23@N 111290.24
:24@N 74265.739
:25@N 97026.607
:26@N 73034.4
:27@N -17953.528
:28@N 168959.56
:29@N 94581.365
:30@N 21724.856
:31@N 101412.28
:32@N 101777.52
:33@N 103835.54
:34@N 90877.776
:35@N 88869.04
:36@N 85711.769
:37@N 110221.52
:38@N 90369.64
:39@N 103348.58
:40@N 76474.521
:41@N 93163.04
:42@N 114402.6
:43@N 95101.625
:44@N 128798.44
:45@N 75871.028
:46@N 97995.036
:47@N 101421.57
:48@N 104105.38
:49@N 133943.12
:50@N 106365.42
:51@N 96328.724
:52@N 68196.427
:53@N 67459.866
:55@N 87807.234
:56@N 110484.04
:57@N 107016.79
:58@N 114756.53
:59@N 105506.08
:60@N 107813.95
:61@N 70926.809
:62@N 113671.78
:63@N 96100.032
:64@N 72655.89
:65@N 88726.662
:66@N 134836.63
:67@N 50940.835
:70@N 51656.057
relax> relax_disp.cpmg_frq(spectrum_id='800_866.67.in', cpmg_frq=866.6666)
Setting the '800_866.67.in' spectrum CPMG frequency 866.6666 Hz.
relax> frq.set(id='800_866.67.in', frq=800000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='800_866.67.in', time=0.03)
Setting the '800_866.67.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='800_MHz\\933.33.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='800_933.33.in', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\800_MHz\\933.33.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 37352.107
:2@N 101838.61
:3@N 97262.363
:4@N 171060.7
:5@N 68222.732
:6@N 20088.537
:7@N 166355.51
:8@N 97676.938
:10@N 86660.169
:11@N 152109.7
:12@N 97436.125
:13@N 163660.18
:14@N 105466.26
:15@N 85150.422
:16@N 138511.09
:17@N 110684.56
:18@N 96062.157
:19@N 111818.41
:20@N 78711.9
:21@N 71510.106
:22@N 107233.29
:23@N 111662.98
:24@N 74340.412
:25@N 97347.572
:26@N 72862.516
:27@N -17619.079
:28@N 169118.7
:29@N 94498.223
:30@N 21270.593
:31@N 101917.78
:32@N 101829.27
:33@N 104549.45
:34@N 90954.056
:35@N 88224.733
:36@N 85913.559
:37@N 110333.33
:38@N 90167.703
:39@N 103414.21
:40@N 76686.597
:41@N 93485.345
:42@N 114966.64
:43@N 94737.239
:44@N 128869.43
:45@N 76347.827
:46@N 98545.539
:47@N 102004.24
:48@N 104512.27
:49@N 134048.56
:50@N 106310.79
:51@N 96641.586
:52@N 68978.026
:53@N 67069.548
:55@N 88405.135
:56@N 110638.23
:57@N 107389.06
:58@N 114968.93
:59@N 105256.93
:60@N 108336.76
:61@N 71200.721
:62@N 113746.75
:63@N 96652.783
:64@N 73245.215
:65@N 89046.351
:66@N 134784.98
:67@N 52397.977
:70@N 51189.967
relax> relax_disp.cpmg_frq(spectrum_id='800_933.33.in', cpmg_frq=933.3333)
Setting the '800_933.33.in' spectrum CPMG frequency 933.3333 Hz.
relax> frq.set(id='800_933.33.in', frq=800000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='800_933.33.in', time=0.03)
Setting the '800_933.33.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='800_MHz\\933.33.in.bis_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='800_933.33.in.bis', heteronuc='N', proton='HN',
int_method='height', int_col=None, spin_id_col=None, mol_name_col=None,
res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None,
sep=None, spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\800_MHz\\933.33.in.bis_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 36472.306
:2@N 101971.18
:3@N 97304.184
:4@N 171275.37
:5@N 68376.479
:6@N 20274.779
:7@N 166284.12
:8@N 97865.185
:10@N 86344.88
:11@N 152173.14
:12@N 97337.27
:13@N 163829.54
:14@N 105100.2
:15@N 85430.264
:16@N 138420.99
:17@N 110479.21
:18@N 96317.914
:19@N 111991.61
:20@N 78391.994
:21@N 71222.633
:22@N 106994.18
:23@N 111652.24
:24@N 74342.65
:25@N 96755.951
:26@N 73652.165
:27@N -17236.668
:28@N 169276.79
:29@N 94679.506
:30@N 21581.121
:31@N 101978.64
:32@N 102126.23
:33@N 104309.82
:34@N 90830.978
:35@N 88574.97
:36@N 86177.138
:37@N 110783.13
:38@N 90542.095
:39@N 103704.42
:40@N 76803.343
:41@N 92692.069
:42@N 114917.9
:43@N 94831.133
:44@N 128916.93
:45@N 76338.028
:46@N 98569.965
:47@N 101516.67
:48@N 104431.68
:49@N 133543.94
:50@N 105956.67
:51@N 96336.905
:52@N 68526.764
:53@N 66968.694
:55@N 87857.057
:56@N 110981.69
:57@N 106948.0
:58@N 115054.04
:59@N 105662.04
:60@N 108468.61
:61@N 70975.442
:62@N 114396.45
:63@N 96601.462
:64@N 73202.381
:65@N 88584.552
:66@N 135045.56
:67@N 52383.105
:70@N 52254.914
relax> relax_disp.cpmg_frq(spectrum_id='800_933.33.in.bis',
cpmg_frq=933.3333)
Setting the '800_933.33.in.bis' spectrum CPMG frequency 933.3333 Hz.
relax> frq.set(id='800_933.33.in.bis', frq=800000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='800_933.33.in.bis', time=0.03)
Setting the '800_933.33.in.bis' spectrum relaxation time period to 0.03 s.
relax> spectrum.read_intensities(file='800_MHz\\1000.in_sparky',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen',
spectrum_id='800_1000.in', heteronuc='N', proton='HN', int_method='height',
int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None,
res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None,
spin_id=None, ncproc=None)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\800_MHz\\1000.in_sparky'
for reading.
Sparky formatted data file.
Number of header lines found: 1
The following intensities have been loaded into the relax data store:
# Spin_ID Intensity
:1@N 37940.861
:2@N 101823.6
:3@N 96963.681
:4@N 171198.06
:5@N 69560.678
:6@N 20136.298
:7@N 165964.18
:8@N 97567.34
:10@N 86358.552
:11@N 151683.52
:12@N 97128.786
:13@N 163119.07
:14@N 104893.27
:15@N 84841.741
:16@N 138139.88
:17@N 110103.1
:18@N 95557.729
:19@N 111635.93
:20@N 78545.039
:21@N 71815.958
:22@N 106590.94
:23@N 111543.8
:24@N 74312.504
:25@N 96468.295
:26@N 73500.144
:27@N -17383.767
:28@N 168511.68
:29@N 93831.803
:30@N 21459.529
:31@N 101803.65
:32@N 102836.68
:33@N 104488.9
:34@N 90594.906
:35@N 88639.484
:36@N 85506.897
:37@N 110550.11
:38@N 90662.286
:39@N 103826.26
:40@N 76427.289
:41@N 93457.325
:42@N 114415.55
:43@N 95065.867
:44@N 128326.98
:45@N 76056.732
:46@N 97626.449
:47@N 101722.71
:48@N 104343.86
:49@N 133504.99
:50@N 105803.2
:51@N 96253.587
:52@N 70152.557
:53@N 66816.081
:55@N 88771.278
:56@N 110373.6
:57@N 106636.75
:58@N 114424.37
:59@N 105406.04
:60@N 108733.15
:61@N 72179.713
:62@N 113829.53
:63@N 96976.905
:64@N 73992.686
:65@N 88811.831
:66@N 134954.84
:67@N 54060.722
:70@N 52727.575
relax> relax_disp.cpmg_frq(spectrum_id='800_1000.in', cpmg_frq=1000.0)
Setting the '800_1000.in' spectrum CPMG frequency 1000.0 Hz.
relax> frq.set(id='800_1000.in', frq=800000000.0, units='Hz')
relax> relax_disp.relax_time(spectrum_id='800_1000.in', time=0.03)
Setting the '800_1000.in' spectrum relaxation time period to 0.03 s.
relax> spectrum.replicated(spectrum_ids=['500_133.33.in',
'500_133.33.in.bis'])
relax> spectrum.replicated(spectrum_ids=['500_533.33.in',
'500_533.33.in.bis'])
relax> spectrum.replicated(spectrum_ids=['500_933.33.in',
'500_933.33.in.bis'])
relax> spectrum.replicated(spectrum_ids=['800_133.33.in',
'800_133.33.in.bis'])
relax> spectrum.replicated(spectrum_ids=['800_533.33.in',
'800_533.33.in.bis'])
relax> spectrum.replicated(spectrum_ids=['800_933.33.in',
'800_933.33.in.bis'])
relax> spectrum.error_analysis(subset=['500_reference.in', '500_66.667.in',
'500_133.33.in', '500_133.33.in.bis', '500_200.in', '500_266.67.in',
'500_333.33.in', '500_400.in', '500_466.67.in', '500_533.33.in',
'500_533.33.in.bis', '500_600.in', '500_666.67.in', '500_733.33.in',
'500_800.in', '500_866.67.in', '500_933.33.in', '500_933.33.in.bis',
'500_1000.in'])
Intensity measure: Peak heights.
Replicated spectra: Yes.
All spectra replicated: No.
Replicated spectra: ['500_133.33.in', '500_133.33.in.bis']
Standard deviation: 132.165166899
Replicated spectra: ['500_533.33.in', '500_533.33.in.bis']
Standard deviation: 139.49874291
Replicated spectra: ['500_933.33.in', '500_933.33.in.bis']
Standard deviation: 103.633969846
Variance averaging over all spectra.
Standard deviation for all spins: 126.05227793927868
relax> spectrum.error_analysis(subset=['800_reference.in', '800_66.667.in',
'800_133.33.in', '800_133.33.in.bis', '800_200.in', '800_266.67.in',
'800_333.33.in', '800_400.in', '800_466.67.in', '800_533.33.in',
'800_533.33.in.bis', '800_600.in', '800_666.67.in', '800_733.33.in',
'800_800.in', '800_866.67.in', '800_933.33.in', '800_933.33.in.bis',
'800_1000.in'])
Intensity measure: Peak heights.
Replicated spectra: Yes.
All spectra replicated: No.
Replicated spectra: ['800_133.33.in', '800_133.33.in.bis']
Standard deviation: 226.967929887
Replicated spectra: ['800_533.33.in', '800_533.33.in.bis']
Standard deviation: 306.07281816
Replicated spectra: ['800_933.33.in', '800_933.33.in.bis']
Standard deviation: 246.494959217
Variance averaging over all spectra.
Standard deviation for all spins: 168.97383359147142
relax> deselect.read(file='unresolved',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\500_MHz',
spin_id_col=None, mol_name_col=None, res_num_col=1, res_name_col=None,
spin_num_col=None, spin_name_col=None, sep=None, spin_id=None,
boolean='AND', change_all=False)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\500_MHz\\unresolved'
for reading.
The following spins were deselected:
:9@N
:27@N
:28@N
:30@N
:54@N
:68@N
:69@N
relax> deselect.read(file='unresolved',
dir='C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\800_MHz',
spin_id_col=None, mol_name_col=None, res_num_col=1, res_name_col=None,
spin_num_col=None, spin_name_col=None, sep=None, spin_id=None,
boolean='AND', change_all=False)
Opening the file
'C:\\WinPython27\\WinPython-32bit-2.7.4.1\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\800_MHz\\unresolved'
for reading.
The following spins were deselected:
:9@N
:54@N
:68@N
:69@N
=======================================
= Relaxation dispersion auto-analysis =
=======================================
relax> spectrum.error_analysis(subset=['500_reference.in', '500_66.667.in',
'500_133.33.in', '500_133.33.in.bis', '500_200.in', '500_266.67.in',
'500_333.33.in', '500_400.in', '500_466.67.in', '500_533.33.in',
'500_533.33.in.bis', '500_600.in', '500_666.67.in', '500_733.33.in',
'500_800.in', '500_866.67.in', '500_933.33.in', '500_933.33.in.bis',
'500_1000.in'])
Intensity measure: Peak heights.
Replicated spectra: Yes.
All spectra replicated: No.
Variance averaging over all spectra.
Standard deviation for all spins: 149.06598071370857
relax> spectrum.error_analysis(subset=['800_reference.in', '800_66.667.in',
'800_133.33.in', '800_133.33.in.bis', '800_200.in', '800_266.67.in',
'800_333.33.in', '800_400.in', '800_466.67.in', '800_533.33.in',
'800_533.33.in.bis', '800_600.in', '800_666.67.in', '800_733.33.in',
'800_800.in', '800_866.67.in', '800_933.33.in', '800_933.33.in.bis',
'800_1000.in'])
Intensity measure: Peak heights.
Replicated spectra: Yes.
All spectra replicated: No.
Variance averaging over all spectra.
Standard deviation for all spins: 159.3311379560474
---------------------
- The 'R2eff' model -
---------------------
relax> pipe.copy(pipe_from='base pipe', pipe_to='R2eff',
bundle_to='relax_disp')
relax> pipe.switch(pipe_name='R2eff')
relax> relax_disp.select_model(model='R2eff')
R2eff/R1rho value and error determination.
relax> calc(verbosity=1)
Calculating the R2eff/R1rho values for fixed relaxation time period data.
Error propagation using Bootstrapping with 500 simulations.
Spin ':1@N'.
Spin ':2@N'.
Spin ':3@N'.
Spin ':4@N'.
Spin ':5@N'.
Spin ':6@N'.
Spin ':7@N'.
Spin ':8@N'.
Spin ':10@N'.
Spin ':11@N'.
Spin ':12@N'.
Spin ':13@N'.
Spin ':14@N'.
Spin ':15@N'.
Spin ':16@N'.
Spin ':17@N'.
Spin ':18@N'.
Spin ':19@N'.
Spin ':20@N'.
Spin ':21@N'.
Spin ':22@N'.
Spin ':23@N'.
Spin ':24@N'.
Spin ':25@N'.
Spin ':26@N'.
Spin ':29@N'.
Spin ':31@N'.
Spin ':32@N'.
Spin ':33@N'.
Spin ':34@N'.
Spin ':35@N'.
Spin ':36@N'.
Spin ':37@N'.
Spin ':38@N'.
Spin ':39@N'.
Spin ':40@N'.
Spin ':41@N'.
Spin ':42@N'.
Spin ':43@N'.
Spin ':44@N'.
Spin ':45@N'.
Spin ':46@N'.
Spin ':47@N'.
Spin ':48@N'.
Spin ':49@N'.
Spin ':50@N'.
Spin ':51@N'.
Spin ':52@N'.
Spin ':53@N'.
Spin ':55@N'.
Spin ':56@N'.
Spin ':57@N'.
Spin ':58@N'.
Spin ':59@N'.
Spin ':60@N'.
Spin ':61@N'.
Spin ':62@N'.
Spin ':63@N'.
Spin ':64@N'.
Spin ':65@N'.
Spin ':66@N'.
Spin ':67@N'.
Spin ':70@N'.
Spin ':71@N'.
Spin ':72@N'.
Spin ':73@N'.
relax> results.write(file='results',
dir='c:\\users\\tlinnet\\appdata\\local\\temp\\tmpbir1wa\\R2eff',
compress_type=1, force=True)
Opening the file
'c:\\users\\tlinnet\\appdata\\local\\temp\\tmpbir1wa\\R2eff\\results.bz2'
for writing.
relax> grace.write(x_data_type='res_num', y_data_type='r2eff', spin_id=None,
plot_data='value', file='R2eff.agr',
dir='c:\\users\\tlinnet\\appdata\\local\\temp\\tmpbir1wa\\R2eff',
force=True, norm=False)
Opening the file
'c:\\users\\tlinnet\\appdata\\local\\temp\\tmpbir1wa\\R2eff\\R2eff.agr' for
writing.
---------------------------
- The 'slow 2-site' model -
---------------------------
relax> pipe.copy(pipe_from='base pipe', pipe_to='slow 2-site',
bundle_to='relax_disp')
relax> pipe.switch(pipe_name='slow 2-site')
relax> relax_disp.select_model(model='slow 2-site')
Traceback (most recent call last):
File
"C:\WinPython27\WinPython-32bit-2.7.4.1\relax_disp\test_suite\system_tests\relax_disp.py",
line 82, in test_hansen_cpmg_data_slow_2site
self.interpreter.run(script_file=status.install_path +
sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'relax_disp'+sep+'hansen_data.py')
File
"C:\WinPython27\WinPython-32bit-2.7.4.1\relax_disp\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_disp\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_disp\prompt\interpreter.py",
line 468, in interact_script
exec_script(script_file, local)
File
"C:\WinPython27\WinPython-32bit-2.7.4.1\relax_disp\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_disp\test_suite\system_tests\scripts\relax_disp\hansen_data.py",
line 129, in <module>
Relax_disp(pipe_name=pipe_name, pipe_bundle=pipe_bundle,
results_dir=ds.tmpdir, models=MODELS, grid_inc=GRID_INC, mc_sim_num=MC_NUM)
File
"C:\WinPython27\WinPython-32bit-2.7.4.1\relax_disp\auto_analyses\relax_disp.py",
line 87, in __init__
self.run()
File
"C:\WinPython27\WinPython-32bit-2.7.4.1\relax_disp\auto_analyses\relax_disp.py",
line 184, in run
self.interpreter.relax_disp.select_model(model)
File
"C:\WinPython27\WinPython-32bit-2.7.4.1\relax_disp\prompt\uf_objects.py",
line 221, in __call__
self._backend(*new_args, **uf_kargs)
File
"C:\WinPython27\WinPython-32bit-2.7.4.1\relax_disp\specific_analyses\relax_disp\__init__.py",
line 738, in _select_model
raise RelaxError("The model '%s' is invalid." % model)
RelaxError: RelaxError: The model 'slow 2-site' is invalid.
----------------------------------------------------------------------
Ran 305 tests in 1910.009s
FAILED (errors=4)
==============
= Unit tests =
==============
...................................................F.....................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................................
======================================================================
FAIL: test___all__
(test_suite.unit_tests._lib._dispersion.test___init__.Test___init__)
Check if all modules are located within the __all__ list.
----------------------------------------------------------------------
The lib.dispersion.__all__ list: ['equations']
Checking for modules/packages missing from the __all__ list.
Module/package: equations
Module/package: lm63
Traceback (most recent call last):
File
"C:\WinPython27\WinPython-32bit-2.7.4.1\relax_disp\test_suite\unit_tests\package_checking.py",
line 72, in test___all__
self.assert_(module in self.package.__all__)
AssertionError: False is not true
----------------------------------------------------------------------
Ran 1097 tests in 30.541s
FAILED (failures=1)
=============
= GUI tests =
=============
.....E..............................................................EE...................E..........E...EFEF..
======================================================================
ERROR: test_bug_20152_read_dc_file (test_suite.gui_tests.bruker.Bruker)
Test the reading of a DC file, catching U{bug
#20152<https://gna.org/bugs/?20152>}.
----------------------------------------------------------------------
relax> pipe.create(pipe_name='mf', pipe_type='mf', bundle=None)
Traceback (most recent call last):
File
"C:\WinPython27\WinPython-32bit-2.7.4.1\relax_disp\test_suite\gui_tests\bruker.py",
line 67, in test_bug_20152_read_dc_file
page = self.app.gui.analysis.new_wizard.wizard.get_page(0)
AttributeError: Analysis_controller instance has no attribute 'new_wizard'
======================================================================
ERROR: test_bug_20479_gui_final_pipe (test_suite.gui_tests.model_free.Mf)
Catch U{bug #20479<https://gna.org/bugs/?20479>}, the failure to load a
relax state in the GUI.
----------------------------------------------------------------------
Traceback (most recent call last):
File
"C:\WinPython27\WinPython-32bit-2.7.4.1\relax_disp\test_suite\gui_tests\model_free.py",
line 55, in test_bug_20479_gui_final_pipe
page = self.app.gui.analysis.new_wizard.wizard.get_page(0)
AttributeError: Analysis_controller instance has no attribute 'new_wizard'
======================================================================
ERROR: test_mf_auto_analysis (test_suite.gui_tests.model_free.Mf)
Test the model-free auto-analysis.
----------------------------------------------------------------------
Traceback (most recent call last):
File
"C:\WinPython27\WinPython-32bit-2.7.4.1\relax_disp\test_suite\gui_tests\model_free.py",
line 202, in test_mf_auto_analysis
page = self.app.gui.analysis.new_wizard.wizard.get_page(0)
AttributeError: Analysis_controller instance has no attribute 'new_wizard'
======================================================================
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_disp\\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-32bit-2.7.4.1\\relax_disp\\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-32bit-2.7.4.1\\relax_disp\\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-32bit-2.7.4.1\\relax_disp\\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-32bit-2.7.4.1\\relax_disp\\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-32bit-2.7.4.1\\relax_disp\\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: 0.0046551401273271769
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-32bit-2.7.4.1\relax_disp\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_disp\test_suite\gui_tests\base_classes.py",
line 173, in script_exec
exec_script(script, space)
File
"C:\WinPython27\WinPython-32bit-2.7.4.1\relax_disp\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_disp\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
======================================================================
ERROR: test_noe_analysis (test_suite.gui_tests.noe.Noe)
Test the NOE analysis.
----------------------------------------------------------------------
Traceback (most recent call last):
File
"C:\WinPython27\WinPython-32bit-2.7.4.1\relax_disp\test_suite\gui_tests\noe.py",
line 51, in test_noe_analysis
page = self.app.gui.analysis.new_wizard.wizard.get_page(0)
AttributeError: Analysis_controller instance has no attribute 'new_wizard'
======================================================================
ERROR: test_r1_analysis (test_suite.gui_tests.rx.Rx)
Test the r1 analysis.
----------------------------------------------------------------------
Traceback (most recent call last):
File
"C:\WinPython27\WinPython-32bit-2.7.4.1\relax_disp\test_suite\gui_tests\rx.py",
line 107, in test_r1_analysis
page = self.app.gui.analysis.new_wizard.wizard.get_page(0)
AttributeError: Analysis_controller instance has no attribute 'new_wizard'
======================================================================
ERROR: test_load_state_no_gui (test_suite.gui_tests.state.State)
Test the loading of a relax save state with no GUI data.
----------------------------------------------------------------------
Traceback (most recent call last):
File
"C:\WinPython27\WinPython-32bit-2.7.4.1\relax_disp\test_suite\gui_tests\state.py",
line 131, in test_load_state_no_gui
self._execute_uf(uf_name='pipe.bundle', pipe='a', bundle='test bundle')
File
"C:\WinPython27\WinPython-32bit-2.7.4.1\relax_disp\test_suite\gui_tests\base_classes.py",
line 131, in _execute_uf
uf(wx_wizard_run=False, **kargs)
File
"C:\WinPython27\WinPython-32bit-2.7.4.1\relax_disp\gui\uf_objects.py", line
217, in __call__
self.page.SetValue(key, kwds[key])
File
"C:\WinPython27\WinPython-32bit-2.7.4.1\relax_disp\gui\uf_objects.py", line
487, in SetValue
self.uf_args[key].SetValue(value)
File
"C:\WinPython27\WinPython-32bit-2.7.4.1\relax_disp\gui\input_elements\value.py",
line 314, in SetValue
raise RelaxError("The Value element is read only, cannot set the value
'%s'." % value)
RelaxError: RelaxError: The Value element is read only, cannot set the value
'a'.
======================================================================
FAIL: test_bug_20480 (test_suite.gui_tests.state.State)
Catch U{bug #20480<https://gna.org/bugs/?20480>}, the failure to load a
relax state in the GUI.
----------------------------------------------------------------------
Traceback (most recent call last):
File
"C:\WinPython27\WinPython-32bit-2.7.4.1\relax_disp\test_suite\gui_tests\state.py",
line 69, in test_bug_20480
self.assertEqual(cdp_name(), "aic - mf (Mon Feb 4 13:30:01 2013)")
AssertionError: None != 'aic - mf (Mon Feb 4 13:30:01 2013)'
======================================================================
FAIL: test_old_state_loading (test_suite.gui_tests.state.State)
Test the loading of an old relax 1.3 save state with GUI information.
----------------------------------------------------------------------
Traceback (most recent call last):
File
"C:\WinPython27\WinPython-32bit-2.7.4.1\relax_disp\test_suite\gui_tests\state.py",
line 104, in test_old_state_loading
self.assertEqual(len(ds), 9)
AssertionError: 0 != 9
----------------------------------------------------------------------
Ran 110 tests in 668.802s
FAILED (failures=2, errors=7)
===================================
= Summary of the relax test suite =
===================================
Optional packages/modules
=========================
No tests skipped due to missing modules.
Synopsis
========
System/functional tests
................................................................. [ Failed ]
Unit tests
..............................................................................
[ Failed ]
GUI tests
...............................................................................
[ Failed ]
Synopsis
................................................................................
[ Failed ]
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Re: test-suite result for relax_disp 32x compilation