Source Code for Module bmrblib.thermodynamics.model_free_v3_1

  1  ############################################################################# 
  2  #                                                                           # 
  3  # The BMRB library.                                                         # 
  4  #                                                                           # 
  5  # Copyright (C) 2009-2010 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 v3.1 Heteronuclear NOE data saveframe category. 
 24   
 25  See http://www.bmrb.wisc.edu/dictionary/3.1html/SaveFramePage.html#heteronucl_NOEs. 
 26  """ 
 27   
 28  # relax module imports. 
 29  from bmrblib.thermodynamics.model_free import ModelFreeSaveframe, ModelFreeList, ModelFreeExperiment, ModelFreeSoftware, ModelFree 
 30   
 31   
 32 -class ModelFreeSaveframe_v3_1(ModelFreeSaveframe): 
 33      """The v3.1 Model_free data saveframe class.""" 
 34   
 35      # Class variables. 
 36      sf_label = 'order_parameters' 
 37   
 38 -    def add_tag_categories(self): 
 39          """Create the v3.1 tag categories.""" 
 40   
 41          # The tag category objects. 
 42          self.tag_categories.append(ModelFreeList_v3_1(self)) 
 43          self.tag_categories.append(ModelFreeExperiment_v3_1(self)) 
 44          self.tag_categories.append(ModelFreeSoftware_v3_1(self)) 
 45          self.tag_categories.append(ModelFree_v3_1(self)) 
 46   
 47   
 48   
 49 -class ModelFreeList_v3_1(ModelFreeList): 
 50      """v3.1 ModelFreeList tag category.""" 
 51   
 52 -    def __init__(self, sf): 
 53          """Setup the ModelFreeList_v3_1 tag category. 
 54   
 55          @param sf:  The saveframe object. 
 56          @type sf:   saveframe instance 
 57          """ 
 58   
 59          # Initialise the baseclass. 
 60          super(ModelFreeList_v3_1, self).__init__(sf) 
 61   
 62          # The category name. 
 63          self.tag_category_label = 'Order_parameter_list' 
 64   
 65          # Change tag names. 
 66          self['SfCategory'].tag_name =               'Sf_category' 
 67          self['SfFramecode'].tag_name =              'Sf_framecode' 
 68          self['ModelFreeListID'].tag_name =          'ID' 
 69          self['SampleConditionListLabel'].tag_name = 'Sample_condition_list_label' 
 70          self['TaueValUnits'].tag_name =             'Tau_e_val_units' 
 71          self['TaufValUnits'].tag_name =             'Tau_f_val_units' 
 72          self['TausValUnits'].tag_name =             'Tau_s_val_units' 
 73   
 74   
 75   
 76 -class ModelFreeExperiment_v3_1(ModelFreeExperiment): 
 77      """v3.1 ModelFreeExperiment tag category.""" 
 78   
 79 -    def __init__(self, sf): 
 80          """Setup the ModelFreeExperiment_v3_1 tag category. 
 81   
 82          @param sf:  The saveframe object. 
 83          @type sf:   saveframe instance 
 84          """ 
 85   
 86          # Initialise the baseclass. 
 87          super(ModelFreeExperiment_v3_1, self).__init__(sf) 
 88   
 89          # The category name. 
 90          self.tag_category_label = 'Order_parameter_experiment' 
 91   
 92   
 93   
 94 -class ModelFreeSoftware_v3_1(ModelFreeSoftware): 
 95      """v3.1 ModelFreeSoftware tag category.""" 
 96   
 97 -    def __init__(self, sf): 
 98          """Setup the ModelFreeSoftware_v3_1 tag category. 
 99   
100          @param sf:  The saveframe object. 
101          @type sf:   saveframe instance 
102          """ 
103   
104          # Initialise the baseclass. 
105          super(ModelFreeSoftware_v3_1, self).__init__(sf) 
106   
107          # The category name. 
108          self.tag_category_label = 'Order_parameter_software' 
109   
110   
111   
112 -class ModelFree_v3_1(ModelFree): 
113      """v3.1 ModelFree tag category.""" 
114   
115 -    def __init__(self, sf): 
116          """Setup the ModelFree_v3_1 tag category. 
117   
118          @param sf:  The saveframe object. 
119          @type sf:   saveframe instance 
120          """ 
121   
122          # Initialise the baseclass. 
123          super(ModelFree_v3_1, self).__init__(sf) 
124   
125          # The category name. 
126          self.tag_category_label = 'Order_param' 
127   
128          # Change the tag names. 
129          self['ModelFreeID'].tag_name =          'ID' 
130          self['CompIndexID'].tag_name =          'Comp_index_ID' 
131          self['CompID'].tag_name =               'Comp_ID' 
132          self['AtomID'].tag_name =               'Atom_ID' 
133          self['AtomType'].tag_name =             'Atom_type' 
134          self['AtomIsotopeNumber'].tag_name =    'Atom_isotope_number' 
135          self['S2Val'].tag_name =                'Order_param_val' 
136          self['S2ValErr'].tag_name =             'Order_param_val_fit_err' 
137          self['S2fVal'].tag_name =               'Sf2_val' 
138          self['S2fValErr'].tag_name =            'Sf2_val_fit_err' 
139          self['S2sVal'].tag_name =               'Ss2_val' 
140          self['S2sValErr'].tag_name =            'Ss2_val_fit_err' 
141          self['TauEVal'].tag_name =              'Tau_e_val' 
142          self['TauEValErr'].tag_name =           'Tau_e_val_fit_err' 
143          self['TauFVal'].tag_name =              'Tau_f_val' 
144          self['TauFValErr'].tag_name =           'Tau_f_val_fit_err' 
145          self['TauSVal'].tag_name =              'Tau_s_val' 
146          self['TauSValErr'].tag_name =           'Tau_s_val_fit_err' 
147          self['RexVal'].tag_name =               'Rex_val' 
148          self['RexValErr'].tag_name =            'Rex_val_fit_err' 
149          self['ChiSquaredVal'].tag_name =        'Chi_squared_val' 
150   
151          # Set up the local_tm and bond length structures. 
152          self['LocalTauCVal'].tag_name =         'Local_tau_c_val' 
153          self['LocalTauCVal'].var_name =         'local_tm' 
154          self['LocalTauCValErr'].tag_name =      'Local_tau_c_val_fit_err' 
155          self['LocalTauCValErr'].var_name =      'local_tm_err' 
156          self['BondLengthVal'].tag_name =        'Bond_length_val' 
157          self['BondLengthVal'].var_name =        'bond_length' 
158