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24 """Module for the multi-processor command system."""
25
26
27 from minfx.generic import generic_minimise
28 from minfx.grid import grid, grid_point_array
29
30
31 from multi import Memo, Result_command, Slave_command
32 from target_functions.mf import Mf
33
34
35
37 """Print out some header text for the spin.
38
39 @param spin_id: The spin ID string.
40 @type spin_id: str
41 @param verbosity: The amount of information to print. The higher the value, the greater the verbosity.
42 @type verbosity: int
43 """
44
45
46 if verbosity >= 2:
47 print("\n\n")
48
49
50 string = "Fitting to spin " + repr(spin_id)
51 print("\n\n" + string)
52 print(len(string) * '~')
53
54
55
57 """The model-free memo class.
58
59 Not quite a momento so a memo.
60 """
61
62 - def __init__(self, model_free=None, model_type=None, spin=None, sim_index=None, scaling=None, scaling_matrix=None):
63 """Initialise the model-free memo class.
64
65 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.
66
67 @keyword model_free: The model-free class instance.
68 @type model_free: specific_analyses.model_free.Model_free instance
69 @keyword spin: The spin data container. If this argument is supplied, then the spin_id argument will be ignored.
70 @type spin: SpinContainer instance
71 @keyword sim_index: The optional MC simulation index.
72 @type sim_index: int
73 @keyword scaling: If True, diagonal scaling is enabled.
74 @type scaling: bool
75 @keyword scaling_matrix: The diagonal, square scaling matrix.
76 @type scaling_matrix: numpy diagonal matrix
77 """
78
79
80 super(MF_memo, self).__init__()
81
82
83 self.model_free = model_free
84 self.model_type = model_type
85 self.spin = spin
86 self.sim_index = sim_index
87 self.scaling = scaling
88 self.scaling_matrix = scaling_matrix
89
90
91
93 """Command class for standard model-free minimisation."""
94
100
101
103 """Model-free optimisation.
104
105 @return: The optimisation results consisting of the parameter vector, function value, iteration count, function count, gradient count, Hessian count, and warnings.
106 @rtype: tuple of numpy array, float, int, int, int, int, str
107 """
108
109
110 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)
111
112
113 return results
114
115
116 - def run(self, processor, completed):
117 """Setup and perform the model-free optimisation."""
118
119
120 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)
121
122
123 if self.opt_params.verbosity >= 1 and (self.data.model_type == 'mf' or self.data.model_type == 'local_tm'):
124 spin_print(self.data.spin_id, self.opt_params.verbosity)
125
126
127 results = self.optimise()
128
129
130 param_vector, func, iter, fc, gc, hc, warning = results
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132 processor.return_object(MF_result_command(processor, self.memo_id, param_vector, func, iter, fc, gc, hc, warning, completed=False))
133
134
136 """Store all the data required for model-free optimisation.
137
138 @param data: The data used to initialise the model-free target function class.
139 @type data: class instance
140 @param opt_params: The parameters and data required for optimisation using minfx.
141 @type opt_params: class instance
142 """
143
144
145 self.data = data
146 self.opt_params = opt_params
147
148
149
151 """Command class for the model-free grid search."""
152
158
159
161 """Model-free grid search.
162
163 @return: The optimisation results consisting of the parameter vector, function value, iteration count, function count, gradient count, Hessian count, and warnings.
164 @rtype: tuple of numpy array, float, int, int, int, int, str
165 """
166
167
168 if not hasattr(self.opt_params, 'subdivision'):
169 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)
170
171
172 else:
173 results = grid_point_array(func=self.mf.func, args=(), points=self.opt_params.subdivision, verbosity=self.opt_params.verbosity)
174
175
176 param_vector, func, iter, warning = results
177 fc = iter
178 gc = 0.0
179 hc = 0.0
180
181
182 return param_vector, func, iter, fc, gc, hc, warning
183
184
185
187 """Class for processing the model-free results."""
188
189 - def __init__(self, processor, memo_id, param_vector, func, iter, fc, gc, hc, warning, completed):
204
205
206 - def run(self, processor, memo):
207 """Disassemble the model-free optimisation results.
208
209 @param processor: Unused!
210 @type processor: None
211 @param memo: The model-free memo.
212 @type memo: memo
213 """
214
215
216 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)
217