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1 ############################################################################### 2 # # 3 # Copyright (C) 2006-2011 Edward d'Auvergne # 4 # # 5 # This file is part of the program relax. # 6 # # 7 # relax is free software; you can redistribute it and/or modify # 8 # it under the terms of the GNU General Public License as published by # 9 # the Free Software Foundation; either version 2 of the License, or # 10 # (at your option) any later version. # 11 # # 12 # relax is distributed in the hope that it will be useful, # 13 # but WITHOUT ANY WARRANTY; without even the implied warranty of # 14 # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the # 15 # GNU General Public License for more details. # 16 # # 17 # You should have received a copy of the GNU General Public License # 18 # along with relax; if not, write to the Free Software # 19 # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA # 20 # # 21 ############################################################################### 22 23 # Python module imports. 24 from os import sep 25 26 # relax module imports. 27 from base_classes import SystemTestCase 28 from data import Relax_data_store; ds = Relax_data_store() 29 from generic_fns.mol_res_spin import spin_loop 30 from status import Status; status = Status() 31 3234 """Class for testing various aspects specific to the NOE analysis.""" 357237 """Set up for all the functional tests.""" 38 39 # Create the data pipe. 40 self.interpreter.pipe.create('noe', 'noe')41 4244 """Test the NOE analysis.""" 45 46 # Execute the script. 47 self.interpreter.run(script_file=status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'noe.py') 48 49 # The real data. 50 sat = [5050.0, 51643.0, 53663.0] 51 ref = [148614.0, 166842.0, 128690.0] 52 noe = [0.033980647852826784, 0.30953237194471417, 0.4169943274535706] 53 noe_err = [0.02020329903276632, 0.2320024671657343, 0.026067523940084526] 54 55 # Check the data. 56 i = 0 57 for spin in spin_loop(): 58 # Skip deselected spins. 59 if not spin.select: 60 continue 61 62 # Check the intensity data. 63 self.assertEqual(sat[i], spin.intensities['sat_ave']) 64 self.assertEqual(ref[i], spin.intensities['ref_ave']) 65 66 # Check the NOE data. 67 self.assertEqual(noe[i], spin.noe) 68 self.assertEqual(noe_err[i], spin.noe_err) 69 70 # Increment the spin index. 71 i += 1
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