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23 """The model_free saveframe category (used to be called order_parameters).
24
25 This file is part of the U{BMRB library<https://gna.org/projects/bmrblib>}.
26
27 For example, see http://www.bmrb.wisc.edu/dictionary/3.1html_frame/frame_SaveFramePage.html#order_parameters
28 """
29
30
31 from bmrblib.base_classes import BaseSaveframe, TagCategory, TagCategoryFree
32
33
35 """The Order parameters saveframe class."""
36
37
38 sf_label = 'S2_parameters'
39
48
49
51 """Base class for the ModelFreeList tag category."""
52
54 """Setup the ModelFreeList tag category.
55
56 @param sf: The saveframe object.
57 @type sf: saveframe instance
58 """
59
60
61 super(ModelFreeList, self).__init__(sf)
62
63
64 self.add(key='ModelFreeListID', tag_name='id', var_name='count_str', format='int')
65 self.add(key='SampleConditionListID', tag_name='Sample_condition_list_ID', var_name='sample_cond_list_id')
66 self.add(key='SampleConditionListLabel', tag_name='Sample_conditions_label', var_name='sample_cond_list_label', default='$conditions_1')
67 self.add(key='TaueValUnits', tag_name='Tau_e_value_units', var_name='te_units', default='s')
68 self.add(key='TaufValUnits', tag_name='Tau_f_value_units', var_name='tf_units', default='s')
69 self.add(key='TausValUnits', tag_name='Tau_s_value_units', var_name='ts_units', default='s')
70 self.add(key='GlobalChiSquaredFitVal', tag_name='Global_chi_squared_fit_val', var_name='global_chi2', format='float')
71 self.add(key='Details', tag_name='Details', var_name='details')
72
73
74
76 """Base class for the ModelFreeExperiment tag category."""
77
79 """Setup the ModelFreeExperiment tag category.
80
81 @param sf: The saveframe object.
82 @type sf: saveframe instance
83 """
84
85
86 super(ModelFreeExperiment, self).__init__(sf)
87
88
89 self.add(key='SampleLabel', tag_name='Sample_label', var_name='sample_label', default='$sample_1')
90
91
92
94 """Base class for the ModelFreeSoftware tag category."""
95
96
97 tag_category_label = 'Model_free_software'
98
100 """Setup the ModelFreeSoftware tag category.
101
102 @param sf: The saveframe object.
103 @type sf: saveframe instance
104 """
105
106
107 super(ModelFreeSoftware, self).__init__(sf)
108
109
110 self.add(key='SoftwareID', tag_name='Software_ID', var_name='software_ids')
111 self.add(key='SoftwareLabel', tag_name='Software_label', var_name='software_labels')
112 self.add(key='ModelFreeListID', tag_name='Model_free_list_ID', var_name='count_str', format='int')
113
114
115
117 """Base class for the ModelFree tag category."""
118
120 """Setup the ModelFree tag category.
121
122 @param sf: The saveframe object.
123 @type sf: saveframe instance
124 """
125
126
127 super(ModelFree, self).__init__(sf)
128
129
130 allowed_models = ['',
131 'Rex',
132 'S2',
133 'S2, te',
134 'S2, Rex',
135 'S2, te, Rex',
136 'S2f, S2, ts',
137 'S2f, S2s, ts',
138 'S2f, tf, S2, ts',
139 'S2f, tf, S2s, ts',
140 'S2f, S2, ts, Rex',
141 'S2f, S2s, ts, Rex',
142 'S2f, tf, S2, ts, Rex',
143 'S2f, tf, S2s, ts, Rex'
144 'tm',
145 'tm, Rex',
146 'tm, S2',
147 'tm, S2, te',
148 'tm, S2, Rex',
149 'tm, S2, te, Rex',
150 'tm, S2f, S2, ts',
151 'tm, S2f, S2s, ts',
152 'tm, S2f, tf, S2, ts',
153 'tm, S2f, tf, S2s, ts',
154 'tm, S2f, S2, ts, Rex',
155 'tm, S2f, S2s, ts, Rex',
156 'tm, S2f, tf, S2, ts, Rex',
157 'tm, S2f, tf, S2s, ts, Rex'
158 ]
159
160
161 self.add(key='ModelFreeID', tag_name='id', var_name='data_ids', format='int')
162 self.add(key='AssemblyAtomID', tag_name='Assembly_atom_ID', var_name='assembly_atom_ids')
163 self.add(key='EntityAssemblyID', tag_name='Entity_assembly_ID', var_name='entity_assembly_ids')
164 self.add(key='EntityID', tag_name='Entity_ID', var_name='entity_ids', format='int', missing=False)
165 self.add(key='CompIndexID', tag_name='Residue_seq_code', var_name='res_nums', format='int', missing=False)
166 self.add(key='CompID', tag_name='Residue_label', var_name='res_names', missing=False)
167 self.add(key='AtomID', tag_name='Atom_name', var_name='atom_names', missing=False)
168 self.add(key='AtomType', tag_name='Atom_type', var_name='atom_types')
169 self.add(key='AtomIsotopeNumber', tag_name='Atom_isotope_number', var_name='isotope', format='int')
170 self.add(key='BondLengthVal', tag_name=None, var_name=None, format='float')
171 self.add(key='S2Val', tag_name='S2_value', var_name='s2', format='float')
172 self.add(key='S2ValErr', tag_name='S2_value_fit_error', var_name='s2_err', format='float')
173 self.add(key='S2fVal', tag_name='S2f_value', var_name='s2f', format='float')
174 self.add(key='S2fValErr', tag_name='S2f_value_fit_error', var_name='s2f_err', format='float')
175 self.add(key='S2sVal', tag_name='S2s_value', var_name='s2s', format='float')
176 self.add(key='S2sValErr', tag_name='S2s_value_fit_error', var_name='s2s_err', format='float')
177 self.add(key='LocalTauCVal', tag_name=None, var_name=None, format='float')
178 self.add(key='LocalTauCValErr', tag_name=None, var_name=None, format='float')
179 self.add(key='TauEVal', tag_name='Tau_e_value', var_name='te', format='float')
180 self.add(key='TauEValErr', tag_name='Tau_e_value_fit_error', var_name='te_err', format='float')
181 self.add(key='TauFVal', tag_name='Tau_f_value', var_name='tf', format='float')
182 self.add(key='TauFValErr', tag_name='Tau_f_value_fit_error', var_name='tf_err', format='float')
183 self.add(key='TauSVal', tag_name='Tau_s_value', var_name='ts', format='float')
184 self.add(key='TauSValErr', tag_name='Tau_s_value_fit_error', var_name='ts_err', format='float')
185 self.add(key='RexVal', tag_name='Rex_value', var_name='rex', format='float')
186 self.add(key='RexValErr', tag_name='Rex_error', var_name='rex_err', format='float')
187 self.add(key='ChiSquaredVal', tag_name='SSE_val', var_name='chi2', format='float')
188 self.add(key='ModelFit', tag_name='Model_fit', var_name='model_fit', allowed=allowed_models)
189