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23 """The Heteronuclear NOE data saveframe category.
24
25 This file is part of the U{BMRB library<https://sourceforge.net/projects/bmrblib>}.
26
27 For example, see http://www.bmrb.wisc.edu/dictionary/3.1html/SaveFramePage.html#heteronucl_NOEs.
28 """
29
30
31 from bmrblib.base_classes import BaseSaveframe, TagCategory, TagCategoryFree
32
33
35 """The Heteronuclear NOE data saveframe class."""
36
38 """Perform some saveframe specific operations prior to XML creation."""
39
40
41 self.sf_framecode = '%s MHz heteronuclear NOE %s' % (self.frq, self.count)
42
43
44
46 """Base class for the HeteronuclNOEList tag category."""
47
49 """Setup the HeteronuclNOEList tag category.
50
51 @param sf: The saveframe object.
52 @type sf: saveframe instance
53 """
54
55
56 super(HeteronuclNOEList, self).__init__(sf)
57
58
59 self.add(key='EntryID', var_name='entry_id', format='str')
60 self.add(key='HeteronuclNOEListID', var_name='count_str', format='int')
61 self.add(key='DataFileName', var_name='data_file_name', format='str')
62 self.add(key='SampleConditionListID', var_name='sample_cond_list_id', format='int')
63 self.add(key='SampleConditionListLabel', var_name='sample_cond_list_label', format='str', default='$conditions_1')
64 self.add(key='SpectrometerFrequency1H', var_name='frq', format='float')
65 self.add(key='TempCalibrationMethod', var_name='temp_calibration', format='str', missing=False)
66 self.add(key='TempControlMethod', var_name='temp_control', format='str', missing=False)
67 self.add(key='HeteronuclearNOEValType', var_name='peak_intensity_type', format='str')
68 self.add(key='NOERefVal', var_name='noe_ref_val', format='float')
69 self.add(key='NOERefDescription', var_name='noe_ref_description', format='str')
70 self.add(key='Details', var_name='details', format='str')
71 self.add(key='TextDataFormat', var_name='text_data_format', format='str')
72 self.add(key='TextData', var_name='text_data', format='str')
73
74
75
77 """Base class for the HeteronuclNOEExperiment tag category."""
78
80 """Setup the HeteronuclNOEExperiment tag category.
81
82 @param sf: The saveframe object.
83 @type sf: saveframe instance
84 """
85
86
87 super(HeteronuclNOEExperiment, self).__init__(sf)
88
89
90 self.add(key='ExperimentID', var_name='experiment_id', format='int')
91 self.add(key='ExperimentName', var_name='experiment_name', format='str')
92 self.add(key='SampleID', var_name='sample_id', format='int')
93 self.add(key='SampleLabel', var_name='sample_label', format='str', default='$sample_1')
94 self.add(key='SampleState', var_name='sample_state', format='str')
95 self.add(key='EntryID', var_name='entry_id', format='str')
96 self.add(key='HeteronuclNOEListID', var_name='heteronucl_noe_list_id', format='int')
97
98
99
101 """Base class for the HeteronuclNOESoftware tag category."""
102
104 """Setup the HeteronuclNOESoftware tag category.
105
106 @param sf: The saveframe object.
107 @type sf: saveframe instance
108 """
109
110
111 super(HeteronuclNOESoftware, self).__init__(sf)
112
113
114 self.add(key='SoftwareID', var_name='software_id', format='int')
115 self.add(key='SoftwareLabel', var_name='software_label', format='str')
116 self.add(key='MethodID', var_name='method_id', format='int')
117 self.add(key='MethodLabel', var_name='method_label', format='str')
118 self.add(key='EntryID', var_name='entry_id', format='str')
119 self.add(key='HeteronuclNOEListID', var_name='heteronucl_noe_list_id', format='int')
120
121
123 """Base class for the HeteronuclNOE tag category."""
124
126 """Setup the HeteronuclNOE tag category.
127
128 @param sf: The saveframe object.
129 @type sf: saveframe instance
130 """
131
132
133 super(HeteronuclNOE, self).__init__(sf)
134
135
136 self.add(key='HeteronuclNOEID', var_name='data_ids', format='int')
137 self.add(key='AssemblyAtomID1', var_name='assembly_atom_ids', format='int')
138 self.add(key='EntityAssemblyID1', var_name='entity_assembly_ids', format='int')
139 self.add(key='EntityID1', var_name='entity_ids', format='int')
140 self.add(key='CompIndexID1', var_name='res_nums', format='int')
141 self.add(key='SeqID1', var_name='seq_id', format='int')
142 self.add(key='CompID1', var_name='res_names', format='str')
143 self.add(key='AtomID1', var_name='atom_names', format='str')
144 self.add(key='AtomType1', var_name='atom_types', format='str')
145 self.add(key='AtomIsotopeNumber1', var_name='isotope', format='int')
146 self.add(key='AssemblyAtomID2', var_name='assembly_atom_ids_2', format='int')
147 self.add(key='EntityAssemblyID2', var_name='entity_assembly_ids_2', format='int')
148 self.add(key='EntityID2', var_name='entity_ids_2', format='int')
149 self.add(key='CompIndexID2', var_name='res_nums_2', format='int')
150 self.add(key='SeqID2', var_name='seq_id_2', format='int')
151 self.add(key='CompID2', var_name='res_names_2', format='str')
152 self.add(key='AtomID2', var_name='atom_names_2', format='str')
153 self.add(key='AtomType2', var_name='atom_types_2', format='str')
154 self.add(key='AtomIsotopeNumber2', var_name='isotope_2', format='int')
155 self.add(key='Val', var_name='data', format='float')
156 self.add(key='ValErr', var_name='errors', format='float')
157 self.add(key='ResonanceID1', var_name='resonance_id', format='int')
158 self.add(key='ResonanceID2', var_name='resonance_id_2', format='int')
159 self.add(key='AuthEntityAssemblyID1', var_name='auth_entity_assembly_id', format='str')
160 self.add(key='AuthSeqID1', var_name='auth_seq_id', format='str')
161 self.add(key='AuthCompID1', var_name='auth_comp_id', format='str')
162 self.add(key='AuthAtomID1', var_name='auth_atom_id', format='str')
163 self.add(key='AuthEntityAssemblyID2', var_name='auth_entity_assembly_id_2', format='str')
164 self.add(key='AuthSeqID2', var_name='auth_seq_id_2', format='str')
165 self.add(key='AuthCompID2', var_name='auth_comp_id_2', format='str')
166 self.add(key='AuthAtomID2', var_name='auth_atom_id_2', format='str')
167 self.add(key='EntryID', var_name='entry_id', format='str')
168 self.add(key='HeteronuclNOEListID', var_name='count_str', format='int')
169