Source Code for Module functions.jw_srls

 1  from re import match 
 2   
 3 -class Jw: 
 4 -        def __init__(self): 
 5                  "Function for creating the SRLS spectral density values." 
 6   
 7   
 8 -        def Jw(self): 
 9                  """Function to create the SRLS spectral density values." 
10   
11                  The spectral density equation 
12                  ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 
13   
14                  Data structure:  self.data.jw 
15                  Dimension:  2D, (number of NMR frequencies, 5 spectral density frequencies) 
16                  Type:  Numeric matrix, Float64 
17                  Dependencies:  None 
18                  Required by:  self.data.ri, self.data.dri, self.data.d2ri 
19   
20   
21                  Formulae 
22                  ~~~~~~~~ 
23   
24                  """ 
25   
26                  # Initialise the spectral density values. 
27                  self.data.jw = zeros((self.mf.data.num_frq, 5), Float64) 
28   
29                  # Isotropic rotational diffusion. 
30                  if match(self.data.diff_type, 'iso'): 
31                          if match('m[13]', self.data.model): 
32                                  for i in range(self.mf.data.num_frq): 
33                                          self.data.jw[i, 0] = self.calc_jw_iso_m13(i, 0) 
34                                          self.data.jw[i, 1] = self.calc_jw_iso_m13(i, 1) 
35                                          self.data.jw[i, 2] = self.calc_jw_iso_m13(i, 2) 
36                                          self.data.jw[i, 3] = self.calc_jw_iso_m13(i, 3) 
37                                          self.data.jw[i, 4] = self.calc_jw_iso_m13(i, 4) 
38                          elif match('m[24]', self.data.model): 
39                                  for i in range(self.mf.data.num_frq): 
40                                          self.data.jw[i, 0] = self.calc_jw_iso_m24(i, 0) 
41                                          self.data.jw[i, 1] = self.calc_jw_iso_m24(i, 1) 
42                                          self.data.jw[i, 2] = self.calc_jw_iso_m24(i, 2) 
43                                          self.data.jw[i, 3] = self.calc_jw_iso_m24(i, 3) 
44                                          self.data.jw[i, 4] = self.calc_jw_iso_m24(i, 4) 
45                          elif match('m5', self.data.model): 
46                                  for i in range(self.mf.data.num_frq): 
47                                          self.data.jw[i, 0] = self.calc_jw_iso_m5(i, 0) 
48                                          self.data.jw[i, 1] = self.calc_jw_iso_m5(i, 1) 
49                                          self.data.jw[i, 2] = self.calc_jw_iso_m5(i, 2) 
50                                          self.data.jw[i, 3] = self.calc_jw_iso_m5(i, 3) 
51                                          self.data.jw[i, 4] = self.calc_jw_iso_m5(i, 4) 
52   
53                  # Axially symmetric rotational diffusion. 
54                  elif match(self.data.diff_type, 'axail'): 
55                          raise NameError, "Axially symetric diffusion not implemented yet, quitting program." 
56   
57                  # Anisotropic rotational diffusion. 
58                  elif match(self.data.diff_type, 'aniso'): 
59                          raise NameError, "Anisotropic diffusion not implemented yet, quitting program." 
60   
61                  else: 
62                          raise NameError, "Diffusion type set incorrectly, quitting program." 
63   
64   
65 -        def calc_jw_iso_m13(self, i, frq_index): 
66                  "Calculate the model 1 and 3 spectral density values for isotropic rotational diffusion." 
67   
68                  temp = 0.0 
69                  return temp 
70   
71   
72 -        def calc_jw_iso_m24(self, i, frq_index): 
73                  "Calculate the model 2 and 4 spectral density values for isotropic rotational diffusion." 
74   
75                  temp = 0.0 
76                  return temp 
77   
78   
79 -        def calc_jw_iso_m5(self, i, frq_index): 
80                  "Calculate the model 5 spectral density values for isotropic rotational diffusion." 
81   
82                  temp = 0.0 
83                  return temp 
84