Source Code for Module test_suite.model_selection

 1  ############################################################################### 
 2  #                                                                             # 
 3  # Copyright (C) 2006 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  import sys 
24   
25   
26 -class Modsel: 
27 -    def __init__(self, relax, test_name): 
28          """Class for testing model selection.""" 
29   
30          self.relax = relax 
31   
32          # Diffusion tensor selection. 
33          if test_name == 'diff tensor': 
34              # The name of the test. 
35              self.name = "AIC model selection between two diffusion tensors" 
36   
37              # The test. 
38              self.test = self.diff 
39   
40   
41 -    def diff(self, run): 
42          """The test of selecting between diffusion tensors using AIC.""" 
43   
44          # Create the three runs. 
45          self.relax.generic.runs.create('sphere', 'mf') 
46          self.relax.generic.runs.create('spheroid', 'mf') 
47          self.relax.generic.runs.create('aic', 'mf') 
48   
49          # Path of the files. 
50          path = sys.path[-1] + '/test_suite/data/model_free/S2_0.970_te_2048_Rex_0.149' 
51   
52          # Read the sequence. 
53          self.relax.interpreter._Sequence.read('sphere', file='r1.600.out', dir=path) 
54          self.relax.interpreter._Sequence.read('spheroid', file='r1.600.out', dir=path) 
55   
56          # Select the model. 
57          self.relax.interpreter._Model_free.select_model('sphere', model='m4') 
58          self.relax.interpreter._Model_free.select_model('spheroid', model='m4') 
59   
60          # Read the relaxation data. 
61          self.relax.interpreter._Relax_data.read('sphere', 'R1', '600', 600.0 * 1e6, 'r1.600.out', dir=path) 
62          self.relax.interpreter._Relax_data.read('sphere', 'R2', '600', 600.0 * 1e6, 'r2.600.out', dir=path) 
63          self.relax.interpreter._Relax_data.read('sphere', 'NOE', '600', 600.0 * 1e6, 'noe.600.out', dir=path) 
64          self.relax.interpreter._Relax_data.read('sphere', 'R1', '500', 500.0 * 1e6, 'r1.500.out', dir=path) 
65          self.relax.interpreter._Relax_data.read('sphere', 'R2', '500', 500.0 * 1e6, 'r2.500.out', dir=path) 
66          self.relax.interpreter._Relax_data.read('sphere', 'NOE', '500', 500.0 * 1e6, 'noe.500.out', dir=path) 
67          self.relax.interpreter._Relax_data.copy('sphere', 'spheroid') 
68   
69          # Set the diffusion tensors. 
70          self.relax.interpreter._Diffusion_tensor.init('sphere', 1e-9, fixed=0) 
71          self.relax.interpreter._Diffusion_tensor.init('spheroid', (1e-9, 0, 0, 0), fixed=0) 
72   
73          # Set some global stats. 
74          self.relax.data.chi2['sphere'] = 200 
75          self.relax.data.chi2['spheroid'] = 0 
76   
77          # Model selection. 
78          self.relax.interpreter._Modsel.model_selection(method='AIC', modsel_run='aic') 
79   
80          # Test if the spheroid has been selected. 
81          if not self.relax.data.diff.has_key('aic') or not self.relax.data.diff['aic'].type == 'spheroid': 
82              print "\nThe spheroid diffusion tensor has not been selected." 
83              return 
84   
85          # Success. 
86          return 1 
87