Source Code for Module bmrblib.thermodynamics.model_free_v3_1

  1  ############################################################################# 
  2  #                                                                           # 
  3  # The BMRB library.                                                         # 
  4  #                                                                           # 
  5  # Copyright (C) 2009-2013 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  This file is part of the U{BMRB library<https://sourceforge.net/projects/bmrblib>}. 
 26   
 27  See http://www.bmrb.wisc.edu/dictionary/3.1html/SaveFramePage.html#heteronucl_NOEs. 
 28  """ 
 29   
 30  # relax module imports. 
 31  from bmrblib.thermodynamics.model_free import ModelFreeSaveframe, ModelFreeList, ModelFreeExperiment, ModelFreeSoftware, ModelFree 
 32   
 33   
 34 -class ModelFreeSaveframe_v3_1(ModelFreeSaveframe): 
 35      """The v3.1 Model_free data saveframe class.""" 
 36   
 37      # Class variables. 
 38      sf_label = 'order_parameters' 
 39   
 40 -    def add_tag_categories(self): 
 41          """Create the v3.1 tag categories.""" 
 42   
 43          # The tag category objects. 
 44          self.tag_categories.append(ModelFreeList_v3_1(self)) 
 45          self.tag_categories.append(ModelFreeExperiment_v3_1(self)) 
 46          self.tag_categories.append(ModelFreeSoftware_v3_1(self)) 
 47          self.tag_categories.append(ModelFree_v3_1(self)) 
 48   
 49   
 50   
 51 -class ModelFreeList_v3_1(ModelFreeList): 
 52      """v3.1 ModelFreeList tag category.""" 
 53   
 54 -    def __init__(self, sf): 
 55          """Setup the ModelFreeList_v3_1 tag category. 
 56   
 57          @param sf:  The saveframe object. 
 58          @type sf:   saveframe instance 
 59          """ 
 60   
 61          # Initialise the baseclass. 
 62          super(ModelFreeList_v3_1, self).__init__(sf) 
 63   
 64          # The category name. 
 65          self.tag_category_label = 'Order_parameter_list' 
 66   
 67          # Change tag names. 
 68          self['SfCategory'].tag_name =               'Sf_category' 
 69          self['SfFramecode'].tag_name =              'Sf_framecode' 
 70          self['ModelFreeListID'].tag_name =          'ID' 
 71          self['SampleConditionListLabel'].tag_name = 'Sample_condition_list_label' 
 72          self['TaueValUnits'].tag_name =             'Tau_e_val_units' 
 73          self['TaufValUnits'].tag_name =             'Tau_f_val_units' 
 74          self['TausValUnits'].tag_name =             'Tau_s_val_units' 
 75   
 76   
 77   
 78 -class ModelFreeExperiment_v3_1(ModelFreeExperiment): 
 79      """v3.1 ModelFreeExperiment tag category.""" 
 80   
 81 -    def __init__(self, sf): 
 82          """Setup the ModelFreeExperiment_v3_1 tag category. 
 83   
 84          @param sf:  The saveframe object. 
 85          @type sf:   saveframe instance 
 86          """ 
 87   
 88          # Initialise the baseclass. 
 89          super(ModelFreeExperiment_v3_1, self).__init__(sf) 
 90   
 91          # The category name. 
 92          self.tag_category_label = 'Order_parameter_experiment' 
 93   
 94   
 95   
 96 -class ModelFreeSoftware_v3_1(ModelFreeSoftware): 
 97      """v3.1 ModelFreeSoftware tag category.""" 
 98   
 99 -    def __init__(self, sf): 
100          """Setup the ModelFreeSoftware_v3_1 tag category. 
101   
102          @param sf:  The saveframe object. 
103          @type sf:   saveframe instance 
104          """ 
105   
106          # Initialise the baseclass. 
107          super(ModelFreeSoftware_v3_1, self).__init__(sf) 
108   
109          # The category name. 
110          self.tag_category_label = 'Order_parameter_software' 
111   
112   
113   
114 -class ModelFree_v3_1(ModelFree): 
115      """v3.1 ModelFree tag category.""" 
116   
117 -    def __init__(self, sf): 
118          """Setup the ModelFree_v3_1 tag category. 
119   
120          @param sf:  The saveframe object. 
121          @type sf:   saveframe instance 
122          """ 
123   
124          # Initialise the baseclass. 
125          super(ModelFree_v3_1, self).__init__(sf) 
126   
127          # The category name. 
128          self.tag_category_label = 'Order_param' 
129   
130          # Change the tag names. 
131          self['ModelFreeID'].tag_name =          'ID' 
132          self['CompIndexID'].tag_name =          'Comp_index_ID' 
133          self['CompID'].tag_name =               'Comp_ID' 
134          self['AtomID'].tag_name =               'Atom_ID' 
135          self['AtomType'].tag_name =             'Atom_type' 
136          self['AtomIsotopeNumber'].tag_name =    'Atom_isotope_number' 
137          self['S2Val'].tag_name =                'Order_param_val' 
138          self['S2ValErr'].tag_name =             'Order_param_val_fit_err' 
139          self['S2fVal'].tag_name =               'Sf2_val' 
140          self['S2fValErr'].tag_name =            'Sf2_val_fit_err' 
141          self['S2sVal'].tag_name =               'Ss2_val' 
142          self['S2sValErr'].tag_name =            'Ss2_val_fit_err' 
143          self['TauEVal'].tag_name =              'Tau_e_val' 
144          self['TauEValErr'].tag_name =           'Tau_e_val_fit_err' 
145          self['TauFVal'].tag_name =              'Tau_f_val' 
146          self['TauFValErr'].tag_name =           'Tau_f_val_fit_err' 
147          self['TauSVal'].tag_name =              'Tau_s_val' 
148          self['TauSValErr'].tag_name =           'Tau_s_val_fit_err' 
149          self['RexVal'].tag_name =               'Rex_val' 
150          self['RexValErr'].tag_name =            'Rex_val_fit_err' 
151          self['ChiSquaredVal'].tag_name =        'Chi_squared_val' 
152   
153          # Set up the local_tm and bond length structures. 
154          self['LocalTauCVal'].tag_name =         'Local_tau_c_val' 
155          self['LocalTauCVal'].var_name =         'local_tm' 
156          self['LocalTauCValErr'].tag_name =      'Local_tau_c_val_fit_err' 
157          self['LocalTauCValErr'].var_name =      'local_tm_err' 
158          self['BondLengthVal'].tag_name =        'Bond_length_val' 
159          self['BondLengthVal'].var_name =        'bond_length' 
160