Source Code for Module specific_fns.specific_setup

  1  ############################################################################### 
  2  #                                                                             # 
  3  # Copyright (C) 2003-2005 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   
 24  from re import match 
 25   
 26   
 27 -class Specific_setup: 
 28 -    def __init__(self, relax): 
 29          """Class for equation type specific function setup.""" 
 30   
 31          self.relax = relax 
 32   
 33   
 34 -    def get_string(self, function_type): 
 35          """Function for returning a string corresponding to the function type.""" 
 36   
 37          # Initialise. 
 38          string = "this analysis" 
 39   
 40          # NOE calculation. 
 41          if function_type == 'noe': 
 42              string = "NOE calculations" 
 43   
 44          # Relaxation curve fitting. 
 45          if function_type == 'relax_fit': 
 46              string = "relaxation curve fitting" 
 47   
 48          # Reduced spectral density mapping. 
 49          if function_type == 'jw': 
 50              string = "reduced spectral density mapping" 
 51   
 52          # Model-free analysis. 
 53          if function_type == 'mf': 
 54              string = "Model-free analysis" 
 55   
 56          return string 
 57   
 58   
 59 -    def setup(self, eqi, function_type, raise_error=1): 
 60          """Setup function.""" 
 61   
 62          # Initialise. 
 63          self.eqi = eqi 
 64          function = None 
 65   
 66          # Get the function. 
 67          try: 
 68              # NOE calculation. 
 69              if function_type == 'noe': 
 70                  function = self.noe() 
 71   
 72              # Relaxation curve fitting. 
 73              if function_type == 'relax_fit': 
 74                  function = self.relax_funcs() 
 75   
 76              # Reduced spectral density mapping. 
 77              if function_type == 'jw': 
 78                  function = self.jw_funcs() 
 79   
 80              # Model-free analysis. 
 81              if function_type == 'mf': 
 82                  function = self.mf_funcs() 
 83   
 84          # Catch all errors. 
 85          except: 
 86              function = None 
 87   
 88          # Raise an error if the function doesn't exist. 
 89          if raise_error and function == None: 
 90              raise RelaxFuncSetupError, self.get_string(function_type) 
 91   
 92          # Return the function. 
 93          return function 
 94   
 95   
 96 -    def jw_funcs(self): 
 97          """Model-free analysis specific functions.""" 
 98   
 99          # Calculate function. 
100          if self.eqi == 'calculate': 
101              return self.relax.specific.jw_mapping.calculate 
102   
103          # Copy function. 
104          if self.eqi == 'copy': 
105              return self.relax.specific.jw_mapping.copy 
106   
107          # Create Monte Carlo data function (same as data returning function). 
108          if self.eqi == 'create_mc_data': 
109              return self.relax.specific.jw_mapping.return_data 
110   
111          # Number of instances. 
112          if self.eqi == 'num_instances': 
113              return self.relax.specific.jw_mapping.num_instances 
114   
115          # Pack Monte Carlo simulation data function. 
116          if self.eqi == 'pack_sim_data': 
117              return self.relax.specific.jw_mapping.sim_pack_data 
118   
119          # Data returning function. 
120          if self.eqi == 'return_data': 
121              return self.relax.specific.jw_mapping.return_data 
122   
123          # Data error returning function. 
124          if self.eqi == 'return_error': 
125              return self.relax.specific.jw_mapping.return_error 
126   
127          # Grace string returning function. 
128          if self.eqi == 'return_grace_string': 
129              return self.relax.specific.model_free.return_grace_string 
130   
131          # Simulation parameter array returning function. 
132          if self.eqi == 'return_sim_param': 
133              return self.relax.specific.jw_mapping.sim_return_param 
134   
135          # String of the external parameter units returning function. 
136          if self.eqi == 'return_units': 
137              return self.relax.specific.model_free.return_units 
138   
139          # Value and error returning function. 
140          if self.eqi == 'return_value': 
141              return self.relax.specific.jw_mapping.return_value 
142   
143          # Set function. 
144          if self.eqi == 'set': 
145              return self.relax.specific.jw_mapping.set 
146   
147          # Set error function. 
148          if self.eqi == 'set_error': 
149              return self.relax.specific.jw_mapping.set_error 
150   
151          # Write results function (Columnar format). 
152          if self.eqi == 'write_columnar_results': 
153              return self.relax.specific.jw_mapping.write_columnar_results 
154   
155   
156 -    def mf_funcs(self): 
157          """Model-free analysis specific functions.""" 
158   
159          # Back-calculate function. 
160          if self.eqi == 'back_calc': 
161              return self.relax.specific.model_free.back_calc 
162   
163          # Calculate function. 
164          if self.eqi == 'calculate': 
165              return self.relax.specific.model_free.calculate 
166   
167          # Copy function. 
168          if self.eqi == 'copy': 
169              return self.relax.specific.model_free.copy 
170   
171          # Create Monte Carlo data function. 
172          if self.eqi == 'create_mc_data': 
173              return self.relax.specific.model_free.create_mc_data 
174   
175          # Duplicate data function. 
176          if self.eqi == 'duplicate_data': 
177              return self.relax.specific.model_free.duplicate_data 
178   
179          # Eliminate models. 
180          if self.eqi == 'eliminate': 
181              return self.relax.specific.model_free.eliminate 
182   
183          # Grid search function. 
184          if self.eqi == 'grid_search': 
185              return self.relax.specific.model_free.grid_search 
186   
187          # Initial Monte Carlo parameter value search function. 
188          if self.eqi == 'init_sim_values': 
189              return self.relax.specific.model_free.sim_init_values 
190   
191          # Map bounds function. 
192          if self.eqi == 'map_bounds': 
193              return self.relax.specific.model_free.map_bounds 
194   
195          # Minimise function. 
196          if self.eqi == 'minimise': 
197              return self.relax.specific.model_free.minimise 
198   
199          # Model statistics. 
200          if self.eqi == 'model_stats': 
201              return self.relax.specific.model_free.model_statistics 
202   
203          # Number of instances. 
204          if self.eqi == 'num_instances': 
205              return self.relax.specific.model_free.num_instances 
206   
207          # Pack Monte Carlo simulation data function. 
208          if self.eqi == 'pack_sim_data': 
209              return self.relax.specific.model_free.sim_pack_data 
210   
211          # Parameter names function. 
212          if self.eqi == 'param_names': 
213              return self.relax.specific.model_free.get_param_names 
214   
215          # Parameter values function. 
216          if self.eqi == 'param_values': 
217              return self.relax.specific.model_free.get_param_values 
218   
219          # Read results file function (Columnar format). 
220          if self.eqi == 'read_columnar_results': 
221              return self.relax.specific.model_free.read_columnar_results 
222   
223          # Read results file function (XML format). 
224          #if self.eqi == 'read_xml_results': 
225          #    return self.relax.specific.model_free.read_xml_results 
226   
227          # Data returning function. 
228          if self.eqi == 'return_data': 
229              return self.relax.specific.model_free.return_data 
230   
231          # Data or parameter name returning function. 
232          if self.eqi == 'return_data_name': 
233              return self.relax.specific.model_free.return_data_name 
234   
235          # Data error returning function. 
236          if self.eqi == 'return_error': 
237              return self.relax.specific.model_free.return_error 
238   
239          # Factor of conversion between different parameter units returning function. 
240          if self.eqi == 'return_conversion_factor': 
241              return self.relax.specific.model_free.return_conversion_factor 
242   
243          # Grace string returning function. 
244          if self.eqi == 'return_grace_string': 
245              return self.relax.specific.model_free.return_grace_string 
246   
247          # Selected simulation array returning function. 
248          if self.eqi == 'return_selected_sim': 
249              return self.relax.specific.model_free.sim_return_selected 
250   
251          # Simulation chi-squared array returning function. 
252          if self.eqi == 'return_sim_chi2': 
253              return self.relax.specific.model_free.sim_return_chi2 
254   
255          # Simulation parameter array returning function. 
256          if self.eqi == 'return_sim_param': 
257              return self.relax.specific.model_free.sim_return_param 
258   
259          # String of the external parameter units returning function. 
260          if self.eqi == 'return_units': 
261              return self.relax.specific.model_free.return_units 
262   
263          # Value and error returning function. 
264          if self.eqi == 'return_value': 
265              return self.relax.specific.model_free.return_value 
266   
267          # Set function. 
268          if self.eqi == 'set': 
269              return self.relax.specific.model_free.set 
270   
271          # Set error function. 
272          if self.eqi == 'set_error': 
273              return self.relax.specific.model_free.set_error 
274   
275          # Set the selected simulations array. 
276          if self.eqi == 'set_selected_sim': 
277              return self.relax.specific.model_free.sim_set_selected 
278   
279          # Skip function. 
280          if self.eqi == 'skip_function': 
281              return self.relax.specific.model_free.skip_function 
282   
283          # Unselect function. 
284          if self.eqi == 'unselect': 
285              return self.relax.specific.model_free.unselect 
286   
287          # Write results function (Columnar format). 
288          if self.eqi == 'write_columnar_results': 
289              return self.relax.specific.model_free.write_columnar_results 
290   
291          # Write results function (XML format). 
292          #if self.eqi == 'write_xml_results': 
293          #    return self.relax.specific.model_free.write_xml_results 
294   
295   
296 -    def noe(self): 
297          """NOE calculation functions.""" 
298   
299          # Calculate function. 
300          if self.eqi == 'calculate': 
301              return self.relax.specific.noe.calculate 
302   
303          # Read results file function (Columnar format). 
304          if self.eqi == 'read_columnar_results': 
305              return self.relax.specific.noe.read_columnar_results 
306   
307          # Value and error returning function. 
308          if self.eqi == 'return_value': 
309              return self.relax.specific.noe.return_value 
310   
311          # Write results function (Columnar format). 
312          if self.eqi == 'write_columnar_results': 
313              return self.relax.specific.noe.write_columnar_results 
314   
315   
316 -    def relax_funcs(self): 
317          """Relaxation curve fitting functions.""" 
318   
319          # Value and error returning function. 
320          if self.eqi == 'return_value': 
321              return self.relax.specific.relax_data.return_value 
322