Source Code for Module specific_fns.specific_setup

  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   
 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          # Simulation parameter array returning function. 
128          if self.eqi == 'return_sim_param': 
129              return self.relax.specific.jw_mapping.sim_return_param 
130   
131          # Value and error returning function. 
132          if self.eqi == 'return_value': 
133              return self.relax.specific.jw_mapping.return_value 
134   
135          # Set function. 
136          if self.eqi == 'set': 
137              return self.relax.specific.jw_mapping.set 
138   
139          # Set error function. 
140          if self.eqi == 'set_error': 
141              return self.relax.specific.jw_mapping.set_error 
142   
143          # Write results function (Columnar format). 
144          if self.eqi == 'write_columnar_results': 
145              return self.relax.specific.jw_mapping.write_columnar_results 
146   
147   
148 -    def mf_funcs(self): 
149          """Model-free analysis specific functions.""" 
150   
151          # Back-calculate function. 
152          if self.eqi == 'back_calc': 
153              return self.relax.specific.model_free.back_calc 
154   
155          # Calculate function. 
156          if self.eqi == 'calculate': 
157              return self.relax.specific.model_free.calculate 
158   
159          # Copy function. 
160          if self.eqi == 'copy': 
161              return self.relax.specific.model_free.copy 
162   
163          # Create Monte Carlo data function. 
164          if self.eqi == 'create_mc_data': 
165              return self.relax.specific.model_free.create_mc_data 
166   
167          # Duplicate data function. 
168          if self.eqi == 'duplicate_data': 
169              return self.relax.specific.model_free.duplicate_data 
170   
171          # Eliminate models. 
172          if self.eqi == 'eliminate': 
173              return self.relax.specific.model_free.eliminate 
174   
175          # Grid search function. 
176          if self.eqi == 'grid_search': 
177              return self.relax.specific.model_free.grid_search 
178   
179          # Initial Monte Carlo parameter value search function. 
180          if self.eqi == 'init_sim_values': 
181              return self.relax.specific.model_free.sim_init_values 
182   
183          # Map labels. 
184          if self.eqi == 'map_labels': 
185              return self.relax.specific.model_free.map_labels 
186   
187          # Map bounds function. 
188          if self.eqi == 'map_bounds': 
189              return self.relax.specific.model_free.map_bounds 
190   
191          # Minimise function. 
192          if self.eqi == 'minimise': 
193              return self.relax.specific.model_free.minimise 
194   
195          # Model statistics. 
196          if self.eqi == 'model_stats': 
197              return self.relax.specific.model_free.model_statistics 
198   
199          # Number of instances. 
200          if self.eqi == 'num_instances': 
201              return self.relax.specific.model_free.num_instances 
202   
203          # Pack Monte Carlo simulation data function. 
204          if self.eqi == 'pack_sim_data': 
205              return self.relax.specific.model_free.sim_pack_data 
206   
207          # Parameter names function. 
208          if self.eqi == 'param_names': 
209              return self.relax.specific.model_free.get_param_names 
210   
211          # Parameter values function. 
212          if self.eqi == 'param_values': 
213              return self.relax.specific.model_free.get_param_values 
214   
215          # Read results file function (Columnar format). 
216          if self.eqi == 'read_columnar_results': 
217              return self.relax.specific.model_free.read_columnar_results 
218   
219          # Read results file function (XML format). 
220          #if self.eqi == 'read_xml_results': 
221          #    return self.relax.specific.model_free.read_xml_results 
222   
223          # Data returning function. 
224          if self.eqi == 'return_data': 
225              return self.relax.specific.model_free.return_data 
226   
227          # Data error returning function. 
228          if self.eqi == 'return_error': 
229              return self.relax.specific.model_free.return_error 
230   
231          # Value and error returning function. 
232          if self.eqi == 'return_value': 
233              return self.relax.specific.model_free.return_value 
234   
235          # Simulation chi-squared array returning function. 
236          if self.eqi == 'return_sim_chi2': 
237              return self.relax.specific.model_free.sim_return_chi2 
238   
239          # Simulation parameter array returning function. 
240          if self.eqi == 'return_sim_param': 
241              return self.relax.specific.model_free.sim_return_param 
242   
243          # Set function. 
244          if self.eqi == 'set': 
245              return self.relax.specific.model_free.set 
246   
247          # Set error function. 
248          if self.eqi == 'set_error': 
249              return self.relax.specific.model_free.set_error 
250   
251          # Skip function. 
252          if self.eqi == 'skip_function': 
253              return self.relax.specific.model_free.skip_function 
254   
255          # Unselect function. 
256          if self.eqi == 'unselect': 
257              return self.relax.specific.model_free.unselect 
258   
259          # Write results function (Columnar format). 
260          if self.eqi == 'write_columnar_results': 
261              return self.relax.specific.model_free.write_columnar_results 
262   
263          # Write results function (XML format). 
264          #if self.eqi == 'write_xml_results': 
265          #    return self.relax.specific.model_free.write_xml_results 
266   
267   
268 -    def noe(self): 
269          """NOE calculation functions.""" 
270   
271          # Calculate function. 
272          if self.eqi == 'calculate': 
273              return self.relax.specific.noe.calculate 
274   
275          # Read results file function (Columnar format). 
276          if self.eqi == 'read_columnar_results': 
277              return self.relax.specific.noe.read_columnar_results 
278   
279          # Value and error returning function. 
280          if self.eqi == 'return_value': 
281              return self.relax.specific.noe.return_value 
282   
283          # Write results function (Columnar format). 
284          if self.eqi == 'write_columnar_results': 
285              return self.relax.specific.noe.write_columnar_results 
286   
287   
288 -    def relax_funcs(self): 
289          """Relaxation curve fitting functions.""" 
290   
291          # Value and error returning function. 
292          if self.eqi == 'return_value': 
293              return self.relax.specific.relax_data.return_value 
294