Source Code for Module test_suite.unit_tests._lib._dispersion.test_it99

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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, ones, pi, zeros 
 24  from unittest import TestCase 
 25   
 26  # relax module imports. 
 27  from lib.dispersion.it99 import r2eff_IT99 
 28   
 29   
 30 -class Test_it99(TestCase): 
 31      """Unit tests for the lib.dispersion.it99 relax module.""" 
 32   
 33 -    def setUp(self): 
 34          """Set up for all unit tests.""" 
 35   
 36          # Default parameter values. 
 37          self.r20 = 2.0 
 38          self.pA = 0.95 
 39          self.dw = 2.0 
 40          self.kex = 1000.0 
 41   
 42          # Required data structures. 
 43          self.num_points = 7 
 44          self.ncyc = array([2, 4, 8, 10, 20, 40, 500]) 
 45          relax_times = 0.04 
 46          self.cpmg_frqs = self.ncyc / relax_times 
 47          self.R2eff = zeros(self.num_points, float64) 
 48   
 49          # The spin Larmor frequencies. 
 50          self.sfrq = 200. * 1E6 
 51   
 52   
 53 -    def calc_r2eff(self): 
 54          """Calculate and check the R2eff values.""" 
 55   
 56          # Parameter conversions. 
 57          pB, dw_frq, tex = self.param_conversion(pA=self.pA, kex=self.kex, dw=self.dw, sfrq=self.sfrq) 
 58   
 59          a = ones([self.num_points]) 
 60   
 61          # Calculate the R2eff values. 
 62          r2eff_IT99(r20=self.r20*a, pA=self.pA, dw=dw_frq*a, dw_orig=dw_frq*a, tex=tex, cpmg_frqs=self.cpmg_frqs, back_calc=self.R2eff) 
 63   
 64          # Check all R2eff values. 
 65          if self.kex > 1.e5: 
 66              for i in range(self.num_points): 
 67                  self.assertAlmostEqual(self.R2eff[i], self.r20, 2) 
 68          else: 
 69              for i in range(self.num_points): 
 70                  self.assertAlmostEqual(self.R2eff[i], self.r20) 
 71   
 72   
 73 -    def param_conversion(self, pA=None, kex=None, dw=None, sfrq=None): 
 74          """Convert the parameters. 
 75   
 76          @keyword pA:    The population of state A. 
 77          @type pA:       float 
 78          @keyword kex:   The rate of exchange. 
 79          @type kex:      float 
 80          @keyword dw:    The chemical exchange difference between states A and B in ppm. 
 81          @type dw:       float 
 82          @keyword sfrq:  The spin Larmor frequencies in Hz. 
 83          @type sfrq:     float 
 84          @return:        The parameters {pB, dw_frq, tex}. 
 85          @rtype:         tuple of float 
 86          """ 
 87   
 88          # Calculate pB. 
 89          pB = 1.0 - pA 
 90   
 91          # Calculate spin Larmor frequencies in 2pi. 
 92          frqs = sfrq * 2 * pi 
 93   
 94          # Convert dw from ppm to rad/s. 
 95          dw_frq = dw * frqs / 1.e6 
 96   
 97          # Time of exchange: 1/(2*kex) 
 98          if kex == 0.0: 
 99              tex = 0.0 
100          else: 
101              tex = 1 / (2*kex) 
102   
103          # Return all values. 
104          return pB, dw_frq, tex 
105   
106   
107 -    def test_it99_no_rex1(self): 
108          """Test the r2eff_it99() function for no exchange when dw = 0.0.""" 
109   
110          # Parameter reset. 
111          self.dw = 0.0 
112   
113          # Calculate and check the R2eff values. 
114          self.calc_r2eff() 
115   
116   
117 -    def test_it99_no_rex2(self): 
118          """Test the r2eff_it99() function for no exchange when pA = 1.0.""" 
119   
120          # Parameter reset. 
121          self.pA = 1.0 
122   
123          # Calculate and check the R2eff values. 
124          self.calc_r2eff() 
125   
126   
127 -    def test_it99_no_rex3(self): 
128          """Test the r2eff_it99() function for no exchange when kex = 0.0.""" 
129   
130          # Parameter reset. 
131          self.kex = 0.0 
132   
133          # Calculate and check the R2eff values. 
134          self.calc_r2eff() 
135   
136   
137 -    def test_it99_no_rex4(self): 
138          """Test the r2eff_it99() function for no exchange when dw = 0.0 and pA = 1.0.""" 
139   
140          # Parameter reset. 
141          self.pA = 1.0 
142          self.dw = 0.0 
143   
144          # Calculate and check the R2eff values. 
145          self.calc_r2eff() 
146   
147   
148 -    def test_it99_no_rex5(self): 
149          """Test the r2eff_it99() function for no exchange when dw = 0.0 and kex = 0.0.""" 
150   
151          # Parameter reset. 
152          self.dw = 0.0 
153          self.kex = 0.0 
154   
155          # Calculate and check the R2eff values. 
156          self.calc_r2eff() 
157   
158   
159 -    def test_it99_no_rex6(self): 
160          """Test the r2eff_it99() function for no exchange when pA = 1.0 and kex = 0.0.""" 
161   
162          # Parameter reset. 
163          self.pA = 1.0 
164          self.kex = 0.0 
165   
166          # Calculate and check the R2eff values. 
167          self.calc_r2eff() 
168   
169   
170 -    def test_it99_no_rex7(self): 
171          """Test the r2eff_it99() function for no exchange when dw = 0.0, pA = 1.0, and kex = 0.0.""" 
172   
173          # Parameter reset. 
174          self.dw = 0.0 
175          self.kex = 0.0 
176   
177          # Calculate and check the R2eff values. 
178          self.calc_r2eff() 
179   
180   
181 -    def test_it99_no_rex8(self): 
182          """Test the r2eff_cr72() function for no exchange when kex = 1e19.""" 
183   
184          # Parameter reset. 
185          self.kex = 1e19 
186   
187          # Calculate and check the R2eff values. 
188          self.calc_r2eff() 
189