Source Code for Module specific_fns.model_free.multi_processor_commands

  1  ############################################################################### 
  2  #                                                                             # 
  3  # Copyright (C) 2007 Gary S Thompson (https://gna.org/users/varioustoxins)    # 
  4  # Copyright (C) 2008-2012 Edward d'Auvergne                                   # 
  5  #                                                                             # 
  6  # This file is part of the program relax.                                     # 
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  8  # relax is free software; you can redistribute it and/or modify               # 
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 13  # relax is distributed in the hope that it will be useful,                    # 
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 16  # GNU General Public License for more details.                                # 
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 21  #                                                                             # 
 22  ############################################################################### 
 23   
 24  # Module docstring. 
 25  """Module for the multi-processor command system.""" 
 26   
 27  # Python module imports. 
 28  import sys 
 29  from re import match 
 30   
 31  # relax module imports. 
 32  from maths_fns.mf import Mf 
 33  from minfx.generic import generic_minimise 
 34  from minfx.grid import grid, grid_point_array 
 35  from multi import Memo, Result_command, Slave_command 
 36   
 37   
 38   
 39 -def spin_print(spin_id, verbosity): 
 40      """Print out some header text for the spin. 
 41   
 42      @param spin_id:     The spin ID string. 
 43      @type spin_id:      str 
 44      @param verbosity:   The amount of information to print.  The higher the value, the greater the verbosity. 
 45      @type verbosity:    int 
 46      """ 
 47   
 48      # Some extra spacing for verbose printouts. 
 49      if verbosity >= 2: 
 50          print("\n\n") 
 51   
 52      # The header. 
 53      string = "Fitting to spin " + repr(spin_id) 
 54      print("\n\n" + string) 
 55      print(len(string) * '~') 
 56   
 57   
 58   
 59 -class MF_memo(Memo): 
 60      """The model-free memo class. 
 61   
 62      Not quite a momento so a memo. 
 63      """ 
 64   
 65 -    def __init__(self, model_free=None, model_type=None, spin=None, sim_index=None, scaling=None, scaling_matrix=None): 
 66          """Initialise the model-free memo class. 
 67   
 68          This memo stores the model-free class instance so that the _disassemble_result() method can be called to store the optimisation results.  The other args are those required by this method but not generated through optimisation. 
 69   
 70          @keyword model_free:        The model-free class instance. 
 71          @type model_free:           specific_fns.model_free.Model_free instance 
 72          @keyword spin:              The spin data container.  If this argument is supplied, then the spin_id argument will be ignored. 
 73          @type spin:                 SpinContainer instance 
 74          @keyword sim_index:         The optional MC simulation index. 
 75          @type sim_index:            int 
 76          @keyword scaling:           If True, diagonal scaling is enabled. 
 77          @type scaling:              bool 
 78          @keyword scaling_matrix:    The diagonal, square scaling matrix. 
 79          @type scaling_matrix:       numpy diagonal matrix 
 80          """ 
 81   
 82          # Execute the base class __init__() method. 
 83          super(MF_memo, self).__init__() 
 84   
 85          # Store the arguments. 
 86          self.model_free = model_free 
 87          self.model_type = model_type 
 88          self.spin = spin 
 89          self.sim_index = sim_index 
 90          self.scaling = scaling 
 91          self.scaling_matrix = scaling_matrix 
 92   
 93   
 94   
 95 -class MF_minimise_command(Slave_command): 
 96      """Command class for standard model-free minimisation.""" 
 97   
 98 -    def __init__(self): 
 99          """Initialise the base class.""" 
100   
101          # Execute the base class __init__() method. 
102          super(MF_minimise_command, self).__init__() 
103   
104   
105 -    def optimise(self): 
106          """Model-free optimisation. 
107   
108          @return:    The optimisation results consisting of the parameter vector, function value, iteration count, function count, gradient count, Hessian count, and warnings. 
109          @rtype:     tuple of numpy array, float, int, int, int, int, str 
110          """ 
111   
112          # Minimisation. 
113          results = generic_minimise(func=self.mf.func, dfunc=self.mf.dfunc, d2func=self.mf.d2func, args=(), x0=self.opt_params.param_vector, min_algor=self.opt_params.min_algor, min_options=self.opt_params.min_options, func_tol=self.opt_params.func_tol, grad_tol=self.opt_params.grad_tol, maxiter=self.opt_params.max_iterations, A=self.opt_params.A, b=self.opt_params.b, full_output=True, print_flag=self.opt_params.verbosity) 
114   
115          # Return the minfx results unmodified. 
116          return results 
117   
118   
119 -    def run(self, processor, completed): 
120          """Setup and perform the model-free optimisation.""" 
121   
122          # Initialise the function to minimise. 
123          self.mf = Mf(init_params=self.opt_params.param_vector, model_type=self.data.model_type, diff_type=self.data.diff_type, diff_params=self.data.diff_params, scaling_matrix=self.data.scaling_matrix, num_spins=self.data.num_spins, equations=self.data.equations, param_types=self.data.param_types, param_values=self.data.param_values, relax_data=self.data.ri_data, errors=self.data.ri_data_err, bond_length=self.data.r, csa=self.data.csa, num_frq=self.data.num_frq, frq=self.data.frq, num_ri=self.data.num_ri, remap_table=self.data.remap_table, noe_r1_table=self.data.noe_r1_table, ri_labels=self.data.ri_types, gx=self.data.gx, gh=self.data.gh, h_bar=self.data.h_bar, mu0=self.data.mu0, num_params=self.data.num_params, vectors=self.data.xh_unit_vectors) 
124   
125          # Print out. 
126          if self.opt_params.verbosity >= 1 and (self.data.model_type == 'mf' or self.data.model_type == 'local_tm'): 
127              spin_print(self.data.spin_id, self.opt_params.verbosity) 
128   
129          # Preform optimisation. 
130          results = self.optimise() 
131   
132          # Disassemble the results list. 
133          param_vector, func, iter, fc, gc, hc, warning = results 
134   
135          processor.return_object(MF_result_command(processor, self.memo_id, param_vector, func, iter, fc, gc, hc, warning, completed=False)) 
136   
137   
138 -    def store_data(self, data, opt_params): 
139          """Store all the data required for model-free optimisation. 
140   
141          @param data:        The data used to initialise the model-free target function class. 
142          @type data:         class instance 
143          @param opt_params:  The parameters and data required for optimisation using minfx. 
144          @type opt_params:   class instance 
145          """ 
146   
147          # Store the data. 
148          self.data = data 
149          self.opt_params = opt_params 
150   
151   
152   
153 -class MF_grid_command(MF_minimise_command): 
154      """Command class for the model-free grid search.""" 
155   
156 -    def __init__(self): 
157          """Initialise all the data.""" 
158   
159          # Execute the base class __init__() method. 
160          super(MF_grid_command, self).__init__() 
161   
162   
163 -    def optimise(self): 
164          """Model-free grid search. 
165   
166          @return:    The optimisation results consisting of the parameter vector, function value, iteration count, function count, gradient count, Hessian count, and warnings. 
167          @rtype:     tuple of numpy array, float, int, int, int, int, str 
168          """ 
169   
170          # Normal grid search. 
171          if not hasattr(self.opt_params, 'subdivision'): 
172              results = grid(func=self.mf.func, args=(), num_incs=self.opt_params.inc, lower=self.opt_params.lower, upper=self.opt_params.upper, A=self.opt_params.A, b=self.opt_params.b, verbosity=self.opt_params.verbosity) 
173   
174          # Subdivided grid. 
175          else: 
176              results = grid_point_array(func=self.mf.func, args=(), points=self.opt_params.subdivision, verbosity=self.opt_params.verbosity) 
177   
178          # Unpack the results. 
179          param_vector, func, iter, warning = results 
180          fc = iter 
181          gc = 0.0 
182          hc = 0.0 
183   
184          # Return everything. 
185          return param_vector, func, iter, fc, gc, hc, warning 
186   
187   
188   
189 -class MF_result_command(Result_command): 
190      """Class for processing the model-free results.""" 
191   
192 -    def __init__(self, processor, memo_id, param_vector, func, iter, fc, gc, hc, warning, completed): 
193          """Set up the class, placing the minimisation results here.""" 
194   
195          # Execute the base class __init__() method. 
196          super(MF_result_command, self).__init__(processor=processor, completed=completed) 
197   
198          # Store the arguments. 
199          self.memo_id = memo_id 
200          self.param_vector = param_vector 
201          self.func = func 
202          self.iter = iter 
203          self.fc = fc 
204          self.gc = gc 
205          self.hc = hc 
206          self.warning = warning 
207   
208   
209 -    def run(self, processor, memo): 
210          """Disassemble the model-free optimisation results. 
211   
212          @param processor:   Unused! 
213          @type processor:    None 
214          @param memo:        The model-free memo. 
215          @type memo:         memo 
216          """ 
217   
218          # Disassemble the results. 
219          memo.model_free._disassemble_result(param_vector=self.param_vector, func=self.func, iter=self.iter, fc=self.fc, gc=self.gc, hc=self.hc, warning=self.warning, spin=memo.spin, sim_index=memo.sim_index, model_type=memo.model_type, scaling=memo.scaling, scaling_matrix=memo.scaling_matrix) 
220