Source Code for Module functions.ri

 1  from Numeric import copy 
 2   
 3 -class Ri: 
 4 -        def __init__(self): 
 5                  "An additional layer of equations to simplify the relaxation equations, gradients, and hessians." 
 6                   
 7   
 8   
 9 -        def Ri(self): 
10                  """An additional layer of equations to simplify the relaxation equations, gradients, and hessians. 
11   
12                  The R1 and R2 equations are left alone, while the NOE is decomposed into the cross relaxation rate equation and the R1 equation. 
13   
14   
15                  The relaxation equations 
16                  ~~~~~~~~~~~~~~~~~~~~~~~~ 
17   
18                  Data structure:  self.data.ri 
19                  Dimension:  1D, (relaxation data) 
20                  Type:  Numeric array, Float64 
21                  Dependencies:  self.data.ri_prime 
22                  Required by:  self.data.chi2, self.data.dchi2, self.data.d2chi2 
23   
24   
25                  Formulae 
26                  ~~~~~~~~ 
27   
28                          R1()  =  R1'() 
29   
30   
31                          R2()  =  R2'() 
32   
33                                         gH   sigma_noe() 
34                          NOE()  =  1 +  -- . ----------- 
35                                         gN      R1() 
36   
37                  """ 
38   
39                  # Calculate the transformed relaxation values. 
40                  self.Ri_prime() 
41   
42                  # Initialise the relaxation values. 
43                  self.data.ri = copy.deepcopy(self.data.ri_prime) 
44   
45                  # Calculate the NOE values. 
46                  for i in range(self.mf.data.num_ri): 
47                          if self.mf.data.data_types[i] == 'NOE': 
48                                  if self.mf.data.noe_r1_table[i] == None: 
49                                          raise NameError, "Incomplete code, need to somehow calculate the r1 value." 
50   
51                                  if self.data.ri_prime[self.mf.data.noe_r1_table[i]] == 0: 
52                                          self.data.ri[i] = 1e99 
53                                  else: 
54                                          self.data.ri[i] = 1.0 + (self.mf.data.gh/self.mf.data.gx) * (self.data.ri_prime[i] / self.data.ri_prime[self.mf.data.noe_r1_table[i]]) 
55