Source Code for Module generic_fns.fix

 1  ############################################################################### 
 2  #                                                                             # 
 3  # Copyright (C) 2003, 2004 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  from re import match 
24   
25 -class Fix: 
26 -    def __init__(self, relax): 
27          """Class containing the function for fixing or allowing parameter values to change.""" 
28   
29          self.relax = relax 
30   
31   
32 -    def fix(self, run, element, fixed): 
33          """Function for fixing or allowing parameter values to change.""" 
34   
35          # Test if the run exists. 
36          if not run in self.relax.data.run_names: 
37              raise RelaxNoRunError, run 
38   
39          # Diffusion tensor. 
40          if element == 'diff': 
41              # Test if the diffusion tensor data is loaded. 
42              if not self.relax.data.diff.has_key(run): 
43                  raise RelaxNoTensorError, run 
44   
45              # Set the fixed flag. 
46              self.relax.data.diff[run].fixed = fixed 
47   
48   
49          # All residues. 
50          elif element == 'all_res': 
51              # Test if sequence data is loaded. 
52              if not self.relax.data.res.has_key(run): 
53                  raise RelaxNoSequenceError, run 
54   
55              # Loop over the sequence and set the fixed flag. 
56              for i in xrange(len(self.relax.data.res[run])): 
57                  self.relax.data.res[run][i].fixed = fixed 
58   
59   
60          # All parameters. 
61          elif element == 'all': 
62              # Test if sequence data is loaded. 
63              if not self.relax.data.res.has_key(run): 
64                  raise RelaxNoSequenceError, run 
65   
66              # Test if the diffusion tensor data is loaded. 
67              if not self.relax.data.diff.has_key(run): 
68                  raise RelaxNoTensorError, run 
69   
70              # Set the fixed flag for the diffusion tensor. 
71              self.relax.data.diff[run].fixed = fixed 
72   
73              # Loop over the sequence and set the fixed flag. 
74              for i in xrange(len(self.relax.data.res[run])): 
75                  self.relax.data.res[run][i].fixed = fixed 
76   
77   
78          # Unknown. 
79          else: 
80              raise RelaxError, "The 'element' argument " + `element` + " is unknown." 
81