Source Code for Module functions.djw_srls

 1  from re import match 
 2   
 3 -class dJw: 
 4 -        def __init__(self): 
 5                  "Function for creating the SRLS spectral density gradients." 
 6   
 7   
 8 -        def dJw(self): 
 9                  """Function to create SRLS spectral density gradients. 
10   
11                  The spectral density gradients 
12                  ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 
13   
14                  Data structure:  self.data.djw 
15                  Dimension:  3D, (number of NMR frequencies, 5 spectral density frequencies, model-free parameters) 
16                  Type:  Numeric 3D matrix, Float64 
17                  Dependencies:  None 
18                  Required by:  self.data.dri, self.data.d2ri 
19   
20   
21                  Formulae 
22                  ~~~~~~~~ 
23   
24                  """ 
25   
26                  # Initialise the spectral density gradients. 
27                  self.data.djw = zeros((self.mf.data.num_frq, 5, len(self.data.params)), Float64) 
28   
29                  # Isotropic rotational diffusion. 
30                  if match(self.data.diff_type, 'iso'): 
31                          raise NameError, "No code yet." 
32   
33                  # Axially symmetric rotational diffusion. 
34                  elif match(self.data.diff_type, 'axail'): 
35                          raise NameError, "Axially symetric diffusion not implemented yet, quitting program." 
36   
37                  # Anisotropic rotational diffusion. 
38                  elif match(self.data.diff_type, 'aniso'): 
39                          raise NameError, "Anisotropic diffusion not implemented yet, quitting program." 
40   
41                  else: 
42                          raise NameError, "Function option not set correctly, quitting program." 
43