Source Code for Module specific_analyses.relax_fit.optimisation

 1  ############################################################################### 
 2  #                                                                             # 
 3  # Copyright (C) 2003-2014 Edward d'Auvergne                                   # 
 4  # Copyright (C) 2006 Chris MacRaild                                           # 
 5  # Copyright (C) 2008 Sebastien Morin                                          # 
 6  # Copyright (C) 2014 Troels E. Linnet                                         # 
 7  #                                                                             # 
 8  # This file is part of the program relax (http://www.nmr-relax.com).          # 
 9  #                                                                             # 
10  # This program is free software: you can redistribute it and/or modify        # 
11  # it under the terms of the GNU General Public License as published by        # 
12  # the Free Software Foundation, either version 3 of the License, or           # 
13  # (at your option) any later version.                                         # 
14  #                                                                             # 
15  # This program is distributed in the hope that it will be useful,             # 
16  # but WITHOUT ANY WARRANTY; without even the implied warranty of              # 
17  # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the               # 
18  # GNU General Public License for more details.                                # 
19  #                                                                             # 
20  # You should have received a copy of the GNU General Public License           # 
21  # along with this program.  If not, see <http://www.gnu.org/licenses/>.       # 
22  #                                                                             # 
23  ############################################################################### 
24   
25  # Module docstring. 
26  """The R1 and R2 exponential relaxation curve fitting optimisation functions.""" 
27   
28  # relax module imports. 
29  from specific_analyses.relax_fit.parameters import assemble_param_vector 
30  from target_functions.relax_fit_wrapper import Relax_fit_opt 
31   
32   
33 -def back_calc(spin=None, relax_time_id=None): 
34      """Back-calculation of peak intensity for the given relaxation time. 
35   
36      @keyword spin:              The spin container. 
37      @type spin:                 SpinContainer instance 
38      @keyword relax_time_id:     The ID string for the desired relaxation time. 
39      @type relax_time_id:        str 
40      @return:                    The peak intensity for the desired relaxation time. 
41      @rtype:                     float 
42      """ 
43   
44      # Create the initial parameter vector. 
45      param_vector = assemble_param_vector(spin=spin) 
46   
47      # The keys. 
48      keys = list(spin.peak_intensity.keys()) 
49   
50      # The peak intensities and times. 
51      values = [] 
52      errors = [] 
53      times = [] 
54      for key in keys: 
55          values.append(spin.peak_intensity[key]) 
56          errors.append(spin.peak_intensity_err[key]) 
57          times.append(cdp.relax_times[key]) 
58   
59      # A fake scaling matrix in a diagonalised list form. 
60      scaling_list = [] 
61      for i in range(len(param_vector)): 
62          scaling_list.append(1.0) 
63   
64      # Initialise the relaxation fit functions. 
65      model = Relax_fit_opt(model=spin.model, num_params=len(spin.params), values=values, errors=errors, relax_times=times, scaling_matrix=scaling_list) 
66   
67      # Make a single function call.  This will cause back calculation and the data will be stored in the C module. 
68      model.func(param_vector) 
69   
70      # Get the data back. 
71      results = model.back_calc_data() 
72   
73      # Return the correct peak height. 
74      return results[keys.index(relax_time_id)] 
75