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23 """The chemical shift anisotropy 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_frame/frame_SaveFramePage.html#chem_shift_anisotropy
28 """
29
30
31 from bmrblib.base_classes import BaseSaveframe, TagCategory, TagCategoryFree
32
33
35 """The chemical shift anisotropy data saveframe class."""
36
37
38 sf_label = 'chem_shift_anisotropy'
39
48
49
50
52 """Base class for the ChemShiftAnisotropy tag category."""
53
55 """Setup the ChemShiftAnisotropy tag category.
56
57 @param sf: The saveframe object.
58 @type sf: saveframe instance
59 """
60
61
62 super(ChemShiftAnisotropy, self).__init__(sf)
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64
65 self.add(key='ChemShiftAnisotropyID', tag_name='ID', var_name='count_str', format='int')
66 self.add(key='DataFileName', tag_name='Data_file_name', var_name='file_name')
67 self.add(key='SampleConditionListLabel', tag_name='Sample_conditions_label', var_name='sample_cond_list_label', default='$conditions_1')
68 self.add(key='ValUnits', tag_name='Val_units', var_name='units', default='ppm')
69
70
71
73 """Base class for the CSAnisotropyExperiment tag category."""
74
76 """Setup the CSAnisotropyExperiment tag category.
77
78 @param sf: The saveframe object.
79 @type sf: saveframe instance
80 """
81
82
83 super(CSAnisotropyExperiment, self).__init__(sf)
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86 self.add(key='SampleLabel', tag_name='Sample_label', var_name='sample_label', default='$sample_1')
87
88
89
91 """Base class for the CSAnisotropySoftware tag category."""
92
93
94
96 """Base class for the CSAnisotropy tag category."""
97
99 """Setup the CSAnisotropy tag category.
100
101 @param sf: The saveframe object.
102 @type sf: saveframe instance
103 """
104
105
106 super(CSAnisotropy, self).__init__(sf)
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108
109 self.add(key='CSAnisotropyID', tag_name='ID', var_name='data_ids', format='int')
110 self.add(key='AssemblyAtomID', tag_name='Assembly_atom_ID', var_name='assembly_atom_ids')
111 self.add(key='EntityAssemblyID', tag_name='Entity_assembly_ID', var_name='entity_assembly_ids')
112 self.add(key='EntityID', tag_name='Entity_ID', var_name='entity_ids', format='int')
113 self.add(key='CompIndexID', tag_name='Residue_seq_code', var_name='res_nums', format='int')
114 self.add(key='SeqID', tag_name='Seq_ID', var_name='seq_id')
115 self.add(key='CompID', tag_name='Residue_label', var_name='res_names')
116 self.add(key='AtomID', tag_name='Atom_name', var_name='atom_names')
117 self.add(key='AtomType', tag_name='Atom_type', var_name='atom_types')
118 self.add(key='AtomIsotopeNumber', tag_name='Atom_isotope_number', var_name='isotope', format='int')
119 self.add(key='Val', tag_name='value', var_name='csa', format='float')
120 self.add(key='ValErr', tag_name='value_error', var_name='csa_error', format='float')
121 self.add(key='ChemShiftAnisotropyID', tag_name='Chem_shift_anisotropy_ID', var_name='count_str')
122