Source Code for Module generic_fns.runs

  1  ############################################################################### 
  2  #                                                                             # 
  3  # Copyright (C) 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 copy import deepcopy 
 24   
 25   
 26 -class Runs: 
 27 -    def __init__(self, relax): 
 28          """Class containing the function for creating a run.""" 
 29   
 30          self.relax = relax 
 31   
 32   
 33 -    def create(self, run=None, run_type=None): 
 34          """Function for creating a run.""" 
 35   
 36          # Test if the run already exists. 
 37          if run in self.relax.data.run_names: 
 38              raise RelaxRunError, run 
 39   
 40          # List of valid run types. 
 41          valid = ['jw', 'mf', 'noe', 'relax_fit', 'srls'] 
 42   
 43          # Test if run_type is valid. 
 44          if not run_type in valid: 
 45              raise RelaxError, "The run type name " + `run_type` + " is invalid and must be one of the strings in the list " + `valid` + "." 
 46   
 47          # Add the run and type. 
 48          self.relax.data.run_names.append(run) 
 49          self.relax.data.run_types.append(run_type) 
 50   
 51   
 52 -    def delete(self, run=None): 
 53          """Function for deleting a run.""" 
 54   
 55          # Test if the run exists. 
 56          if run != None and not run in self.relax.data.run_names: 
 57              raise RelaxNoRunError, run 
 58   
 59          # Find out if any data in 'self.relax.data' is assigned to a run. 
 60          for name in dir(self.relax.data): 
 61              # Get the object. 
 62              object = getattr(self.relax.data, name) 
 63   
 64              # Skip to the next data structure if the object is not a dictionary. 
 65              if not hasattr(object, 'keys'): 
 66                  continue 
 67   
 68              # Delete the data if the object contains the key 'run'. 
 69              if object.has_key(run): 
 70                  del(object[run]) 
 71   
 72          # Clean up the runs, ie delete any runs for which there is no data left. 
 73          self.eliminate_unused_runs() 
 74   
 75   
 76 -    def eliminate_unused_runs(self): 
 77          """Function for eliminating any runs for which there is no data.""" 
 78   
 79          # An array of runs to retain. 
 80          keep_runs = [] 
 81   
 82          # Find out if any data in 'self.relax.data' is assigned to a run. 
 83          for name in dir(self.relax.data): 
 84              # Skip to the next data structure if the object is not a dictionary. 
 85              object = getattr(self.relax.data, name) 
 86              if not hasattr(object, 'keys'): 
 87                  continue 
 88   
 89              # Add the keys to 'keep_runs'. 
 90              for key in object.keys(): 
 91                  if not key in keep_runs: 
 92                      keep_runs.append(key) 
 93   
 94          # Delete the runs in 'self.relax.data.run_names' and 'self.relax.data.run_types' which are not in 'keep_runs'. 
 95          for run in self.relax.data.run_names: 
 96              if not run in keep_runs: 
 97                  # Index. 
 98                  index = self.relax.data.run_names.index(run) 
 99   
100                  # Remove from run_names. 
101                  self.relax.data.run_names.remove(run) 
102   
103                  # Remove from run_types. 
104                  temp = self.relax.data.run_types.pop(index) 
105   
106   
107 -    def list_of_runs(self, run): 
108          """Function for creating a list of runs.""" 
109   
110          # All runs. 
111          if run == None: 
112              runs = deepcopy(self.relax.data.run_names) 
113   
114          # Single run. 
115          elif type(run) == str: 
116              runs = [run] 
117   
118          # List of runs. 
119          else: 
120              runs = run 
121   
122          # Return the list. 
123          return runs 
124