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

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  2  #                                                                             # 
  3  # Copyright (C) 2014 Edward d'Auvergne                                        # 
  4  #                                                                             # 
  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, int16, 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          # Calculate the R2eff values. 
 60          r2eff_IT99(r20=self.r20, pA=self.pA, pB=pB, dw=dw_frq, tex=tex, cpmg_frqs=self.cpmg_frqs, back_calc=self.R2eff, num_points=self.num_points) 
 61   
 62          # Check all R2eff values. 
 63          if self.kex > 1.e5: 
 64              for i in range(self.num_points): 
 65                  self.assertAlmostEqual(self.R2eff[i], self.r20, 2) 
 66          else: 
 67              for i in range(self.num_points): 
 68                  self.assertAlmostEqual(self.R2eff[i], self.r20) 
 69   
 70   
 71 -    def param_conversion(self, pA=None, kex=None, dw=None, sfrq=None): 
 72          """Convert the parameters. 
 73   
 74          @keyword pA:    The population of state A. 
 75          @type pA:       float 
 76          @keyword kex:   The rate of exchange. 
 77          @type kex:      float 
 78          @keyword dw:    The chemical exchange difference between states A and B in ppm. 
 79          @type dw:       float 
 80          @keyword sfrq:  The spin Larmor frequencies in Hz. 
 81          @type sfrq:     float 
 82          @return:        The parameters {pB, dw_frq, tex}. 
 83          @rtype:         tuple of float 
 84          """ 
 85   
 86          # Calculate pB. 
 87          pB = 1.0 - pA 
 88   
 89          # Calculate spin Larmor frequencies in 2pi. 
 90          frqs = sfrq * 2 * pi 
 91   
 92          # Convert dw from ppm to rad/s. 
 93          dw_frq = dw * frqs / 1.e6 
 94   
 95          # Time of exchange: 1/(2*kex) 
 96          if kex == 0.0: 
 97              tex = 0.0 
 98          else: 
 99              tex = 1 / (2*kex) 
100   
101          # Return all values. 
102          return pB, dw_frq, tex 
103   
104   
105 -    def test_it99_no_rex1(self): 
106          """Test the r2eff_it99() function for no exchange when dw = 0.0.""" 
107   
108          # Parameter reset. 
109          self.dw = 0.0 
110   
111          # Calculate and check the R2eff values. 
112          self.calc_r2eff() 
113   
114   
115 -    def test_it99_no_rex2(self): 
116          """Test the r2eff_it99() function for no exchange when pA = 1.0.""" 
117   
118          # Parameter reset. 
119          self.pA = 1.0 
120   
121          # Calculate and check the R2eff values. 
122          self.calc_r2eff() 
123   
124   
125 -    def test_it99_no_rex3(self): 
126          """Test the r2eff_it99() function for no exchange when kex = 0.0.""" 
127   
128          # Parameter reset. 
129          self.kex = 0.0 
130   
131          # Calculate and check the R2eff values. 
132          self.calc_r2eff() 
133   
134   
135 -    def test_it99_no_rex4(self): 
136          """Test the r2eff_it99() function for no exchange when dw = 0.0 and pA = 1.0.""" 
137   
138          # Parameter reset. 
139          self.pA = 1.0 
140          self.dw = 0.0 
141   
142          # Calculate and check the R2eff values. 
143          self.calc_r2eff() 
144   
145   
146 -    def test_it99_no_rex5(self): 
147          """Test the r2eff_it99() function for no exchange when dw = 0.0 and kex = 0.0.""" 
148   
149          # Parameter reset. 
150          self.dw = 0.0 
151          self.kex = 0.0 
152   
153          # Calculate and check the R2eff values. 
154          self.calc_r2eff() 
155   
156   
157 -    def test_it99_no_rex6(self): 
158          """Test the r2eff_it99() function for no exchange when pA = 1.0 and kex = 0.0.""" 
159   
160          # Parameter reset. 
161          self.pA = 1.0 
162          self.kex = 0.0 
163   
164          # Calculate and check the R2eff values. 
165          self.calc_r2eff() 
166   
167   
168 -    def test_it99_no_rex7(self): 
169          """Test the r2eff_it99() function for no exchange when dw = 0.0, pA = 1.0, and kex = 0.0.""" 
170   
171          # Parameter reset. 
172          self.dw = 0.0 
173          self.kex = 0.0 
174   
175          # Calculate and check the R2eff values. 
176          self.calc_r2eff() 
177   
178   
179 -    def test_it99_no_rex8(self): 
180          """Test the r2eff_cr72() function for no exchange when kex = 1e19.""" 
181   
182          # Parameter reset. 
183          self.kex = 1e19 
184   
185          # Calculate and check the R2eff values. 
186          self.calc_r2eff() 
187