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

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  2  #                                                                             # 
  3  # Copyright (C) 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  # Python module imports. 
 23  from numpy import array, float64, pi, ones, 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          # Convert to array. 
 61          a = ones([self.num_points]) 
 62   
 63          r20a=self.r20a*a 
 64          r20a_orig=r20a 
 65          r20b=self.r20b*a 
 66          r20b_orig=r20b 
 67          dw=dw_frq*a 
 68          dw_orig=dw_frq*a 
 69   
 70          # Calculate the R2eff values. 
 71          r2eff_CR72(r20a=r20a, r20a_orig=r20a_orig, r20b=r20b, r20b_orig=r20b_orig, pA=self.pA, dw=dw, dw_orig=dw_orig,  kex=self.kex, cpmg_frqs=self.cpmg_frqs, back_calc=self.R2eff) 
 72   
 73          # Check all R2eff values. 
 74          for i in range(self.num_points): 
 75              self.assertAlmostEqual(self.R2eff[i], self.r20a) 
 76   
 77   
 78 -    def param_conversion(self, pA=None, kex=None, dw=None, sfrq=None): 
 79          """Convert the parameters. 
 80   
 81          @keyword pA:    The population of state A. 
 82          @type pA:       float 
 83          @keyword kex:   The rate of exchange. 
 84          @type kex:      float 
 85          @keyword dw:    The chemical exchange difference between states A and B in ppm. 
 86          @type dw:       float 
 87          @keyword sfrq:  The spin Larmor frequencies in Hz. 
 88          @type sfrq:     float 
 89          @return:        The parameters {k_AB, k_BA, pB, dw_frq}. 
 90          @rtype:         tuple of float 
 91          """ 
 92   
 93          # Calculate pB. 
 94          pB = 1.0 - pA 
 95   
 96          # Exchange rates. 
 97          k_BA = pA * kex 
 98          k_AB = pB * kex 
 99   
100          # Calculate spin Larmor frequencies in 2pi. 
101          frqs = sfrq * 2 * pi 
102   
103          # Convert dw from ppm to rad/s. 
104          dw_frq = dw * frqs / 1.e6 
105   
106          # Return all values. 
107          return k_AB, k_BA, pB, dw_frq 
108   
109   
110 -    def test_cr72_no_rex1(self): 
111          """Test the r2eff_cr72() function for no exchange when dw = 0.0.""" 
112   
113          # Parameter reset. 
114          self.dw = 0.0 
115   
116          # Calculate and check the R2eff values. 
117          self.calc_r2eff() 
118   
119   
120 -    def test_cr72_no_rex2(self): 
121          """Test the r2eff_cr72() function for no exchange when pA = 1.0.""" 
122   
123          # Parameter reset. 
124          self.pA = 1.0 
125   
126          # Calculate and check the R2eff values. 
127          self.calc_r2eff() 
128   
129   
130 -    def test_cr72_no_rex3(self): 
131          """Test the r2eff_cr72() function for no exchange when kex = 0.0.""" 
132   
133          # Parameter reset. 
134          self.kex = 0.0 
135   
136          # Calculate and check the R2eff values. 
137          self.calc_r2eff() 
138   
139   
140 -    def test_cr72_no_rex4(self): 
141          """Test the r2eff_cr72() function for no exchange when dw = 0.0 and pA = 1.0.""" 
142   
143          # Parameter reset. 
144          self.pA = 1.0 
145          self.dw = 0.0 
146   
147          # Calculate and check the R2eff values. 
148          self.calc_r2eff() 
149   
150   
151 -    def test_cr72_no_rex5(self): 
152          """Test the r2eff_cr72() function for no exchange when dw = 0.0 and kex = 0.0.""" 
153   
154          # Parameter reset. 
155          self.dw = 0.0 
156          self.kex = 0.0 
157   
158          # Calculate and check the R2eff values. 
159          self.calc_r2eff() 
160   
161   
162 -    def test_cr72_no_rex6(self): 
163          """Test the r2eff_cr72() function for no exchange when pA = 1.0 and kex = 0.0.""" 
164   
165          # Parameter reset. 
166          self.pA = 1.0 
167          self.kex = 0.0 
168   
169          # Calculate and check the R2eff values. 
170          self.calc_r2eff() 
171   
172   
173 -    def test_cr72_no_rex7(self): 
174          """Test the r2eff_cr72() function for no exchange when dw = 0.0, pA = 1.0, and kex = 0.0.""" 
175   
176          # Parameter reset. 
177          self.dw = 0.0 
178          self.kex = 0.0 
179   
180          # Calculate and check the R2eff values. 
181          self.calc_r2eff() 
182   
183   
184 -    def test_cr72_no_rex8(self): 
185          """Test the r2eff_cr72() function for no exchange when kex = 1e8.""" 
186   
187          # Parameter reset. 
188          self.kex = 1e8 
189   
190          # Calculate and check the R2eff values. 
191          self.calc_r2eff() 
192