Source Code for Module data

 1 -class data: 
 2 -        def __init__(self): 
 3                  "Class containing all the data" 
 4   
 5                  self.init_data() 
 6                  self.asymptotic = self.init_asymptotic() 
 7                  self.bootstrap = self.init_bootstrap() 
 8                  self.farrow = self.init_farrow() 
 9                  self.palmer = self.init_palmer() 
10                  self.true = self.init_true() 
11   
12   
13 -        class init_asymptotic: 
14 -                def __init__(self): 
15                          "Data specific for the model-free analysis using asymptotic model selection." 
16   
17                          self.name = 'Asymptotic' 
18   
19   
20 -        class init_bootstrap: 
21 -                def __init__(self): 
22                          "Data specific for the model-free analysis using bootstrap model selection." 
23   
24                          self.name = 'Bootstrap' 
25   
26   
27 -        class init_farrow: 
28 -                def __init__(self): 
29                          "Data specific for Farrow's model-free analysis." 
30   
31                          self.name = 'Farrow' 
32   
33   
34 -        class init_palmer: 
35 -                def __init__(self): 
36                          "Data specific for Palmer's model-free analysis." 
37   
38                          self.name = 'Palmer' 
39   
40 -        class init_true: 
41 -                def __init__(self): 
42                          "Data specific for modelfree analysis using the overall discrepency." 
43   
44                          self.name = 'True' 
45                          self.op_data = [] 
46   
47 -        def init_data(self): 
48                  """Initilize the data 
49   
50                  The structure of self.nmr_frq is as follows:  The length of the first dimension is equal to the number 
51                  of field strengths.  The fields of the second are: 
52                          0 - NMR frequency label 
53                          1 - NMR proton frequency in MHz 
54                          2 - R1 flag (0 or 1 depending if data is present). 
55                          3 - R2 flag (0 or 1 depending if data is present). 
56                          4 - NOE flag (0 or 1 depending if data is present). 
57   
58                  The structure of self.input_info is as follows:  The fields of the first dimension correspond 
59                  to each relaxation data set and is flexible in size, ie len(self.input_info) = number of data sets. 
60                  The second dimension have the following fixed fields taken from the file 'input': 
61                          0 - Data type (NOE, R1, or R2) 
62                          1 - NMR frequency label 
63                          2 - NMR proton frequency in MHz 
64                          3 - The name of the file containing the relaxation data 
65                   
66                  The structure of self.relax_data is as follows:  The first dimension corresponds to each 
67                  relaxation data set as in self.input_info.  The fields point to 2D data structures containing 
68                  the data from the relaxation file (missing the single header line), ie: 
69                          [res][0] - Residue number 
70                          [res][1] - Residue name 
71                          [res][2] - Relaxation value 
72                          [res][3] - Relaxation error 
73                  """ 
74   
75                  self.nmr_frq = [] 
76                  self.input_info = [] 
77                  self.relax_data = [] 
78                  self.num_data_sets = 0 
79                  self.runs = [] 
80   
81                  self.stage = '0' 
82   
83                  self.data = {} 
84                  self.results = [] 
85