Source Code for Module test_suite.unit_tests._lib._dispersion.test_mmq_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, ones, pi, zeros 
 24  from unittest import TestCase 
 25   
 26  # relax module imports. 
 27  from lib.dispersion.mmq_cr72 import r2eff_mmq_cr72 
 28   
 29   
 30 -class Test_mmq_cr72(TestCase): 
 31      """Unit tests for the lib.dispersion.mmq_cr72 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.dwH = 0.5 
 41          self.kex = 1000.0 
 42   
 43          # Required data structures. 
 44          self.num_points = 6 
 45          self.ncyc = array([2, 4, 8, 10, 20, 40]) 
 46          relax_times = 0.04 
 47          self.cpmg_frqs = self.ncyc / relax_times 
 48          self.inv_relax_times = 1.0 / relax_times 
 49          self.tau_cpmg = 0.25 / self.cpmg_frqs 
 50          self.R2eff = zeros(self.num_points, float64) 
 51   
 52          # The spin Larmor frequencies. 
 53          self.sfrq = 200. * 1E6 
 54   
 55   
 56 -    def calc_r2eff(self): 
 57          """Calculate and check the R2eff values.""" 
 58   
 59          # Parameter conversions. 
 60          k_AB, k_BA, pB, dw_frq, dwH_frq = self.param_conversion(pA=self.pA, kex=self.kex, dw=self.dw, dwH=self.dwH, sfrq=self.sfrq) 
 61   
 62          a = ones(self.ncyc.shape) 
 63   
 64          # Calculate the R2eff values. 
 65          r2eff_mmq_cr72(r20=self.r20*a, pA=self.pA, dw=dw_frq*a, dwH=dwH_frq*a, kex=self.kex, cpmg_frqs=self.cpmg_frqs, inv_tcpmg=self.inv_relax_times, tcp=self.tau_cpmg, back_calc=self.R2eff) 
 66   
 67          # Check all R2eff values. 
 68          for i in range(self.num_points): 
 69              self.assertAlmostEqual(self.R2eff[i], self.r20) 
 70   
 71   
 72 -    def param_conversion(self, pA=None, kex=None, dw=None, dwH=None, sfrq=None): 
 73          """Convert the parameters. 
 74   
 75          @keyword pA:    The population of state A. 
 76          @type pA:       float 
 77          @keyword kex:   The rate of exchange. 
 78          @type kex:      float 
 79          @keyword dw:    The chemical exchange difference between states A and B in ppm. 
 80          @type dw:       float 
 81          @keyword dwH:   The proton chemical exchange difference between states A and B in ppm. 
 82          @type dwH:      float 
 83          @keyword sfrq:  The spin Larmor frequencies in Hz. 
 84          @type sfrq:     float 
 85          @return:        The parameters {k_AB, k_BA, pB, dw_frq}. 
 86          @rtype:         tuple of float 
 87          """ 
 88   
 89          # Calculate pB. 
 90          pB = 1.0 - pA 
 91   
 92          # Exchange rates. 
 93          k_BA = pA * kex 
 94          k_AB = pB * kex 
 95   
 96          # Calculate spin Larmor frequencies in 2pi. 
 97          frqs = sfrq * 2 * pi 
 98   
 99          # Convert dw from ppm to rad/s. 
100          dw_frq = dw * frqs / 1.e6 
101   
102          # Convert dwH from ppm to rad/s. 
103          dwH_frq = dwH * frqs / 1.e6 
104   
105          # Return all values. 
106          return k_AB, k_BA, pB, dw_frq, dwH_frq 
107   
108   
109 -    def test_mmq_cr72_no_rex1(self): 
110          """Test the r2eff_mmq_cr72() function for no exchange when dw = 0.0 and dwH = 0.0.""" 
111   
112          # Parameter reset. 
113          self.dw = 0.0 
114          self.dwH = 0.0 
115   
116          # Calculate and check the R2eff values. 
117          self.calc_r2eff() 
118   
119   
120 -    def test_mmq_cr72_no_rex2(self): 
121          """Test the r2eff_mmq_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_mmq_cr72_no_rex3(self): 
131          """Test the r2eff_mmq_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_mmq_cr72_no_rex4(self): 
141          """Test the r2eff_mmq_cr72() function for no exchange when dw = 0.0, dwH = 0.0 and pA = 1.0.""" 
142   
143          # Parameter reset. 
144          self.pA = 1.0 
145          self.dw = 0.0 
146          self.dwH = 0.0 
147   
148          # Calculate and check the R2eff values. 
149          self.calc_r2eff() 
150   
151   
152 -    def test_mmq_cr72_no_rex5(self): 
153          """Test the r2eff_mmq_cr72() function for no exchange when dw = 0.0, dwH = 0.0 and kex = 0.0.""" 
154   
155          # Parameter reset. 
156          self.dw = 0.0 
157          self.dwH = 0.0 
158          self.kex = 0.0 
159   
160          # Calculate and check the R2eff values. 
161          self.calc_r2eff() 
162   
163   
164 -    def test_mmq_cr72_no_rex6(self): 
165          """Test the r2eff_mmq_cr72() function for no exchange when pA = 1.0 and kex = 0.0.""" 
166   
167          # Parameter reset. 
168          self.pA = 1.0 
169          self.kex = 0.0 
170   
171          # Calculate and check the R2eff values. 
172          self.calc_r2eff() 
173   
174   
175 -    def test_mmq_cr72_no_rex7(self): 
176          """Test the r2eff_mmq_cr72() function for no exchange when dw = 0.0, dwH = 0.0, pA = 1.0, and kex = 0.0.""" 
177   
178          # Parameter reset. 
179          self.dw = 0.0 
180          self.dwH = 0.0 
181          self.pA = 1.0 
182          self.kex = 0.0 
183   
184          # Calculate and check the R2eff values. 
185          self.calc_r2eff() 
186   
187   
188 -    def test_mmq_cr72_no_rex8(self): 
189          """Test the r2eff_mmq_cr72() function for no exchange when kex = 1e8.""" 
190   
191          # Parameter reset. 
192          self.kex = 1e8 
193   
194          # Calculate and check the R2eff values. 
195          self.calc_r2eff() 
196