Source Code for Module test_suite.unit_tests._lib._dispersion.test_cr72

  1  ############################################################################### 
  2  #                                                                             # 
  3  # Copyright (C) 2014 Edward d'Auvergne                                        # 
  4  #                                                                             # 
  5  # This file is part of the program relax (http://www.nmr-relax.com).          # 
  6  #                                                                             # 
  7  # This program 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 3 of the License, or           # 
 10  # (at your option) any later version.                                         # 
 11  #                                                                             # 
 12  # This program 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 this program.  If not, see <http://www.gnu.org/licenses/>.       # 
 19  #                                                                             # 
 20  ############################################################################### 
 21   
 22  # Python module imports. 
 23  from numpy import array, float64, int16, pi, zeros 
 24  from unittest import TestCase 
 25   
 26  # relax module imports. 
 27  from lib.dispersion.cr72 import r2eff_CR72 
 28   
 29   
 30 -class Test_cr72(TestCase): 
 31      """Unit tests for the lib.dispersion.cr72 relax module.""" 
 32   
 33 -    def setUp(self): 
 34          """Set up for all unit tests.""" 
 35   
 36          # Default parameter values. 
 37          self.r20a = 2.0 
 38          self.r20b = 4.0 
 39          self.pA = 0.95 
 40          self.dw = 2.0 
 41          self.kex = 1000.0 
 42   
 43          # Required data structures. 
 44          self.num_points = 7 
 45          self.ncyc = array([2, 4, 8, 10, 20, 40, 500]) 
 46          relax_times = 0.04 
 47          self.cpmg_frqs = self.ncyc / relax_times 
 48          self.R2eff = zeros(self.num_points, float64) 
 49   
 50          # The spin Larmor frequencies. 
 51          self.sfrq = 200. * 1E6 
 52   
 53   
 54 -    def calc_r2eff(self): 
 55          """Calculate and check the R2eff values.""" 
 56   
 57          # Parameter conversions. 
 58          k_AB, k_BA, pB, dw_frq = self.param_conversion(pA=self.pA, kex=self.kex, dw=self.dw, sfrq=self.sfrq) 
 59   
 60          # Calculate the R2eff values. 
 61          r2eff_CR72(r20a=self.r20a, r20b=self.r20b, pA=self.pA, dw=dw_frq, kex=self.kex, cpmg_frqs=self.cpmg_frqs, back_calc=self.R2eff, num_points=self.num_points) 
 62   
 63          # Check all R2eff values. 
 64          for i in range(self.num_points): 
 65              self.assertAlmostEqual(self.R2eff[i], self.r20a) 
 66   
 67   
 68 -    def param_conversion(self, pA=None, kex=None, dw=None, sfrq=None): 
 69          """Convert the parameters. 
 70   
 71          @keyword pA:    The population of state A. 
 72          @type pA:       float 
 73          @keyword kex:   The rate of exchange. 
 74          @type kex:      float 
 75          @keyword dw:    The chemical exchange difference between states A and B in ppm. 
 76          @type dw:       float 
 77          @keyword sfrq:  The spin Larmor frequencies in Hz. 
 78          @type sfrq:     float 
 79          @return:        The parameters {k_AB, k_BA, pB, dw_frq}. 
 80          @rtype:         tuple of float 
 81          """ 
 82   
 83          # Calculate pB. 
 84          pB = 1.0 - pA 
 85   
 86          # Exchange rates. 
 87          k_BA = pA * kex 
 88          k_AB = pB * kex 
 89   
 90          # Calculate spin Larmor frequencies in 2pi. 
 91          frqs = sfrq * 2 * pi 
 92   
 93          # Convert dw from ppm to rad/s. 
 94          dw_frq = dw * frqs / 1.e6 
 95   
 96          # Return all values. 
 97          return k_AB, k_BA, pB, dw_frq 
 98   
 99   
100 -    def test_cr72_no_rex1(self): 
101          """Test the r2eff_cr72() function for no exchange when dw = 0.0.""" 
102   
103          # Parameter reset. 
104          self.dw = 0.0 
105   
106          # Calculate and check the R2eff values. 
107          self.calc_r2eff() 
108   
109   
110 -    def test_cr72_no_rex2(self): 
111          """Test the r2eff_cr72() function for no exchange when pA = 1.0.""" 
112   
113          # Parameter reset. 
114          self.pA = 1.0 
115   
116          # Calculate and check the R2eff values. 
117          self.calc_r2eff() 
118   
119   
120 -    def test_cr72_no_rex3(self): 
121          """Test the r2eff_cr72() function for no exchange when kex = 0.0.""" 
122   
123          # Parameter reset. 
124          self.kex = 0.0 
125   
126          # Calculate and check the R2eff values. 
127          self.calc_r2eff() 
128   
129   
130 -    def test_cr72_no_rex4(self): 
131          """Test the r2eff_cr72() function for no exchange when dw = 0.0 and pA = 1.0.""" 
132   
133          # Parameter reset. 
134          self.pA = 1.0 
135          self.dw = 0.0 
136   
137          # Calculate and check the R2eff values. 
138          self.calc_r2eff() 
139   
140   
141 -    def test_cr72_no_rex5(self): 
142          """Test the r2eff_cr72() function for no exchange when dw = 0.0 and kex = 0.0.""" 
143   
144          # Parameter reset. 
145          self.dw = 0.0 
146          self.kex = 0.0 
147   
148          # Calculate and check the R2eff values. 
149          self.calc_r2eff() 
150   
151   
152 -    def test_cr72_no_rex6(self): 
153          """Test the r2eff_cr72() function for no exchange when pA = 1.0 and kex = 0.0.""" 
154   
155          # Parameter reset. 
156          self.pA = 1.0 
157          self.kex = 0.0 
158   
159          # Calculate and check the R2eff values. 
160          self.calc_r2eff() 
161   
162   
163 -    def test_cr72_no_rex7(self): 
164          """Test the r2eff_cr72() function for no exchange when dw = 0.0, pA = 1.0, and kex = 0.0.""" 
165   
166          # Parameter reset. 
167          self.dw = 0.0 
168          self.kex = 0.0 
169   
170          # Calculate and check the R2eff values. 
171          self.calc_r2eff() 
172   
173   
174 -    def test_cr72_no_rex8(self): 
175          """Test the r2eff_cr72() function for no exchange when kex = 1e5.""" 
176   
177          # Parameter reset. 
178          self.kex = 1e5 
179   
180          # Calculate and check the R2eff values. 
181          self.calc_r2eff() 
182