Source Code for Module test_suite.diffusion_tensor

  1  ############################################################################### 
  2  #                                                                             # 
  3  # Copyright (C) 2006 Edward d'Auvergne                                        # 
  4  #                                                                             # 
  5  # This file is part of the program relax.                                     # 
  6  #                                                                             # 
  7  # relax is free software; you can redistribute it and/or modify               # 
  8  # it under the terms of the GNU General Public License as published by        # 
  9  # the Free Software Foundation; either version 2 of the License, or           # 
 10  # (at your option) any later version.                                         # 
 11  #                                                                             # 
 12  # relax is distributed in the hope that it will be useful,                    # 
 13  # but WITHOUT ANY WARRANTY; without even the implied warranty of              # 
 14  # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the               # 
 15  # GNU General Public License for more details.                                # 
 16  #                                                                             # 
 17  # You should have received a copy of the GNU General Public License           # 
 18  # along with relax; if not, write to the Free Software                        # 
 19  # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA  02111-1307  USA   # 
 20  #                                                                             # 
 21  ############################################################################### 
 22   
 23  import sys 
 24   
 25   
 26 -class Diffusion_tensor: 
 27 -    def __init__(self, relax, test_name): 
 28          """Class for testing various aspects specific to the diffusion tensor.""" 
 29   
 30          self.relax = relax 
 31   
 32          # Initialisation test. 
 33          if test_name == 'init': 
 34              self.name = "The user function diffusion_tensor.init()" 
 35              self.test = self.init 
 36   
 37          # Deletion test. 
 38          if test_name == 'delete': 
 39              self.name = "The user function diffusion_tensor.delete()" 
 40              self.test = self.delete 
 41   
 42          # Display test. 
 43          if test_name == 'display': 
 44              self.name = "The user function diffusion_tensor.display()" 
 45              self.test = self.display 
 46   
 47          # Copy test. 
 48          if test_name == 'copy': 
 49              self.name = "The user function diffusion_tensor.copy()" 
 50              self.test = self.copy 
 51   
 52   
 53 -    def copy(self, run): 
 54          """The copy test.""" 
 55   
 56          # Initialise. 
 57          self.initialise_tensors() 
 58   
 59          # Create three additional runs for copying the spherical, spheroidal, and ellipsoidal diffusion data. 
 60          self.relax.generic.runs.create('sphere2', 'mf') 
 61          self.relax.generic.runs.create('spheroid2', 'mf') 
 62          self.relax.generic.runs.create('ellipsoid2', 'mf') 
 63   
 64          # Delete the data. 
 65          self.relax.interpreter._Diffusion_tensor.copy('sphere', 'sphere2') 
 66          self.relax.interpreter._Diffusion_tensor.copy('spheroid', 'spheroid2') 
 67          self.relax.interpreter._Diffusion_tensor.copy('ellipsoid', 'ellipsoid2') 
 68   
 69          # Success. 
 70          return 1 
 71   
 72   
 73 -    def delete(self, run): 
 74          """The deletion test.""" 
 75   
 76          # Initialise. 
 77          self.initialise_tensors() 
 78   
 79          # Delete the data. 
 80          self.relax.interpreter._Diffusion_tensor.delete('sphere') 
 81          self.relax.interpreter._Diffusion_tensor.delete('spheroid') 
 82          self.relax.interpreter._Diffusion_tensor.delete('ellipsoid') 
 83   
 84          # Success. 
 85          return 1 
 86   
 87   
 88 -    def display(self, run): 
 89          """The display test.""" 
 90   
 91          # Initialise some tensors. 
 92          self.initialise_tensors() 
 93   
 94          # Display the data. 
 95          self.relax.interpreter._Diffusion_tensor.display('sphere') 
 96          self.relax.interpreter._Diffusion_tensor.display('spheroid') 
 97          self.relax.interpreter._Diffusion_tensor.display('ellipsoid') 
 98   
 99          # Success. 
100          return 1 
101   
102   
103 -    def init(self, run): 
104          """The initialisation test.""" 
105   
106          # Initialise some tensors. 
107          self.initialise_tensors() 
108   
109          # Success. 
110          return 1 
111   
112   
113 -    def initialise_tensors(self): 
114          """Fucntion for initialising a spherical, spheroidal, and ellipsoidal diffusion tensor.""" 
115   
116          # Create three runs for spherical, spheroidal, and ellipsoidal diffusion. 
117          self.relax.generic.runs.create('sphere', 'mf') 
118          self.relax.generic.runs.create('spheroid', 'mf') 
119          self.relax.generic.runs.create('ellipsoid', 'mf') 
120   
121          # Initialise some data. 
122          self.relax.interpreter._Diffusion_tensor.init('sphere', 10e-9, fixed=1) 
123          self.relax.interpreter._Diffusion_tensor.init('spheroid', (2e-8, 1.3, 60-360, 290), param_types=2, spheroid_type='prolate', fixed=1) 
124          self.relax.interpreter._Diffusion_tensor.init('ellipsoid', (9e-8, 5e6, 0.3, 60+360, 290, 100), fixed=0) 
125