Source Code for Module prompt.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  import sys 
24   
25   
26 -class Fix: 
27 -    def __init__(self, relax): 
28          """Class containing the function for fixing or allowing parameter values to change.""" 
29   
30          self.relax = relax 
31   
32   
33 -    def fix(self, run=None, element=None, fixed=1): 
34          """Function for either fixing or allowing parameter values to change. 
35   
36          Keyword Arguments 
37          ~~~~~~~~~~~~~~~~~ 
38   
39          run:  The name of the run. 
40   
41          element:  Which element to fix. 
42   
43          fixed:  A flag specifying if the parameters should be fixed or allowed to change. 
44   
45   
46          Description 
47          ~~~~~~~~~~~ 
48   
49          The keyword argument 'element' can be any of the following: 
50   
51          'diff' - the diffusion tensor parameters.  This will allow all diffusion tensor parameters 
52          to be toggled. 
53   
54          an integer - if an integer number is given, then all parameters for the residue 
55          corresponding to that number will be toggled. 
56   
57          'all_res' - using this keyword, all parameters from all residues will be toggled. 
58   
59          'all' - all parameter will be toggled.  This is equivalent to combining both 'diff' and 
60          'all_res'. 
61   
62   
63          The flag 'fixed', if set to 1, will fix parameters, while a value of 0 will allow parameters 
64          to vary. 
65   
66   
67          Only parameters corresponding to the given run will be affected. 
68          """ 
69   
70          # Function intro text. 
71          if self.relax.interpreter.intro: 
72              text = sys.ps3 + "fix(" 
73              text = text + "run=" + `run` 
74              text = text + ", element=" + `element` 
75              text = text + ", fixed=" + `fixed` + ")" 
76              print text 
77   
78          # The run argument. 
79          if type(run) != str: 
80              raise RelaxStrError, ('run', run) 
81   
82          # The element argument. 
83          if type(element) != str and type(element) != int: 
84              raise RelaxIntStrError, ('element', element) 
85   
86          # The fixed argument. 
87          if type(fixed) != int or (fixed != 0 and fixed != 1): 
88              raise RelaxBinError, ('fixed', fixed) 
89   
90          # Execute the functional code. 
91          self.relax.generic.fix.fix(run=run, element=element, fixed=fixed) 
92