bmrblib.kinetics.heteronucl_T2

1 ############################################################################# 2 # # 3 # The BMRB library. # 4 # # 5 # Copyright (C) 2009-2011 Edward d'Auvergne # 6 # # 7 # This program is free software: you can redistribute it and/or modify # 8 # it under the terms of the GNU General Public License as published by # 9 # the Free Software Foundation, either version 3 of the License, or # 10 # (at your option) any later version. # 11 # # 12 # This program is distributed in the hope that it will be useful, # 13 # but WITHOUT ANY WARRANTY; without even the implied warranty of # 14 # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the # 15 # GNU General Public License for more details. # 16 # # 17 # You should have received a copy of the GNU General Public License # 18 # along with this program. If not, see <http://www.gnu.org/licenses/>. # 19 # # 20 ############################################################################# 21 22 # Module docstring. 23 """The Heteronuclear T2 data saveframe category. 24 25 For example, see http://www.bmrb.wisc.edu/dictionary/3.1html/SaveFramePage.html#heteronucl_T2_relaxation. 26 """ 27 28 # relax module imports. 29 from bmrblib.base_classes import BaseSaveframe, TagCategory, TagCategoryFree 30 31

32 -class HeteronuclT2Saveframe(BaseSaveframe):

33 """The Heteronuclear T2 data saveframe class."""

34 35 36

37 -class HeteronuclT2List(TagCategoryFree):

38 """Base class for the HeteronuclT2List tag category.""" 39

40 - def __init__(self, sf):

41 """Setup the HeteronuclT2List tag category. 42 43 @param sf: The saveframe object. 44 @type sf: saveframe instance 45 """ 46 47 # Initialise the baseclass. 48 super(HeteronuclT2List, self).__init__(sf) 49 50 # Add the tag info. 51 self.add(key='EntryID', var_name='entry_id', format='str') 52 self.add(key='HeteronuclT2ListID', var_name='count_str', format='int') 53 self.add(key='DataFileName', var_name='data_file_name', format='str') 54 self.add(key='SampleConditionListID', var_name='sample_cond_list_id', format='int') 55 self.add(key='SampleConditionListLabel', var_name='sample_cond_list_label', format='str', default='$conditions_1') 56 self.add(key='SpectrometerFrequency1H', var_name='frq', format='float') 57 self.add(key='T2CoherenceType', var_name='coherence', format='str', default='Ny') 58 self.add(key='T2ValUnits', var_name='units', format='str', default='1/s') 59 self.add(key='Details', var_name='details', format='str') 60 self.add(key='TextDataFormat', var_name='text_data_format', format='str') 61 self.add(key='TextData', var_name='text_data', format='str')

62 63 64

65 -class HeteronuclT2Experiment(TagCategory):

66 """Base class for the HeteronuclT2Experiment tag category.""" 67

68 - def __init__(self, sf):

69 """Setup the HeteronuclT2Experiment tag category. 70 71 @param sf: The saveframe object. 72 @type sf: saveframe instance 73 """ 74 75 # Initialise the baseclass. 76 super(HeteronuclT2Experiment, self).__init__(sf) 77 78 # Add the tag info. 79 self.add(key='ExperimentID', var_name='experiment_id', format='int') 80 self.add(key='ExperimentName', var_name='experiment_name', format='str') 81 self.add(key='SampleID', var_name='sample_id', format='int') 82 self.add(key='SampleLabel', var_name='sample_label', format='str', default='$sample_1') 83 self.add(key='SampleState', var_name='sample_state', format='str') 84 self.add(key='EntryID', var_name='entry_id', format='str') 85 self.add(key='HeteronuclT2ListID', var_name='heteronucl_t1_list_id', format='int')

86 87 88

89 -class HeteronuclT2Software(TagCategory):

90 """Base class for the HeteronuclT2Software tag category.""" 91

92 - def __init__(self, sf):

93 """Setup the HeteronuclT2Software tag category. 94 95 @param sf: The saveframe object. 96 @type sf: saveframe instance 97 """ 98 99 # Initialise the baseclass. 100 super(HeteronuclT2Software, self).__init__(sf) 101 102 # Add the tag info. 103 self.add(key='SoftwareID', var_name='software_id', format='int') 104 self.add(key='SoftwareLabel', var_name='software_label', format='str') 105 self.add(key='MethodID', var_name='method_id', format='int') 106 self.add(key='MethodLabel', var_name='method_label', format='str') 107 self.add(key='EntryID', var_name='entry_id', format='str') 108 self.add(key='HeteronuclT2ListID', var_name='heteronucl_t1_list_id', format='int')

109 110 111

112 -class T2(TagCategory):

113 """Base class for the T2 tag category.""" 114

115 - def __init__(self, sf):

116 """Setup the T2 tag category. 117 118 @param sf: The saveframe object. 119 @type sf: saveframe instance 120 """ 121 122 # Initialise the baseclass. 123 super(T2, self).__init__(sf) 124 125 # Add the tag info. 126 self.add(key='RxID', var_name='data_ids', format='int') 127 self.add(key='AssemblyAtomID', var_name='assembly_atom_ids', format='int') 128 self.add(key='EntityAssemblyID', var_name='entity_assembly_ids', format='int') 129 self.add(key='EntityID', var_name='entity_ids', format='int') 130 self.add(key='CompIndexID', var_name='res_nums', format='int') 131 self.add(key='SeqID', var_name='seq_id', format='int') 132 self.add(key='CompID', var_name='res_names', format='str') 133 self.add(key='AtomID', var_name='atom_names', format='str') 134 self.add(key='AtomType', var_name='atom_types', format='str') 135 self.add(key='AtomIsotopeNumber', var_name='isotope', format='int') 136 self.add(key='Val', var_name='data', format='float') 137 self.add(key='ValErr', var_name='errors', format='float') 138 self.add(key='ResonanceID', var_name='resonance_id', format='int') 139 self.add(key='AuthEntityAssemblyID', var_name='auth_entity_assembly_id', format='str') 140 self.add(key='AuthSeqID', var_name='auth_seq_id', format='str') 141 self.add(key='AuthCompID', var_name='auth_comp_id', format='str') 142 self.add(key='AuthAtomID', var_name='auth_atom_id', format='str') 143 self.add(key='EntryID', var_name='entry_id', format='str') 144 self.add(key='HeteronuclT2ListID', var_name='heteronucl_t1_list_id', format='int')

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Source Code for Module bmrblib.kinetics.heteronucl_T2_relaxation