Source Code for Module lib.frame_order.free_rotor

 1  ############################################################################### 
 2  #                                                                             # 
 3  # Copyright (C) 2009-2012,2014 Edward d'Auvergne                              # 
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 5  # This file is part of the program relax (http://www.nmr-relax.com).          # 
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20  ############################################################################### 
21   
22  # Module docstring. 
23  """Module for the handling of Frame Order.""" 
24   
25  # relax module imports. 
26  from lib.frame_order.matrix_ops import rotate_daeg 
27   
28   
29 -def compile_1st_matrix_free_rotor(matrix, R_eigen): 
30      """Generate the 1st degree Frame Order matrix for the free rotor model. 
31   
32      @param matrix:      The Frame Order matrix, 1st degree to be populated. 
33      @type matrix:       numpy 3D, rank-2 array 
34      @param R_eigen:     The eigenframe rotation matrix. 
35      @type R_eigen:      numpy 3D, rank-2 array 
36      """ 
37   
38      # Zeros. 
39      matrix[:] = 0.0 
40   
41      # The single value. 
42      matrix[2, 2] = 1.0 
43   
44      # Rotate and return the frame order matrix. 
45      return rotate_daeg(matrix, R_eigen) 
46   
47   
48 -def compile_2nd_matrix_free_rotor(matrix, Rx2_eigen): 
49      """Generate the rotated 2nd degree Frame Order matrix for the free rotor model. 
50   
51      The rotor axis is assumed to be parallel to the z-axis in the eigenframe. 
52   
53   
54      @param matrix:      The Frame Order matrix, 2nd degree to be populated. 
55      @type matrix:       numpy 9D, rank-2 array 
56      @param Rx2_eigen:   The Kronecker product of the eigenframe rotation matrix with itself. 
57      @type Rx2_eigen:    numpy 9D, rank-2 array 
58      """ 
59   
60      # Zeros. 
61      matrix[:] = 0.0 
62   
63      # Diagonal. 
64      matrix[0, 0] = 0.5 
65      matrix[1, 1] = 0.5 
66      matrix[3, 3] = 0.5 
67      matrix[4, 4] = 0.5 
68      matrix[8, 8] = 1 
69   
70      # Off diagonal set 1. 
71      matrix[0, 4] = matrix[4, 0] = 0.5 
72   
73      # Off diagonal set 2. 
74      matrix[1, 3] = matrix[3, 1] = -0.5 
75   
76      # Rotate and return the frame order matrix. 
77      return rotate_daeg(matrix, Rx2_eigen) 
78