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, int16, 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 = 7 
 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          # Calculate the R2eff values. 
 63          r2eff_mmq_cr72(r20=self.r20, pA=self.pA, pB=pB, dw=dw_frq, dwH=dwH_frq, kex=self.kex, k_AB=k_AB, k_BA=k_BA, cpmg_frqs=self.cpmg_frqs, inv_tcpmg=self.inv_relax_times, tcp=self.tau_cpmg, back_calc=self.R2eff, num_points=self.num_points, power=self.ncyc) 
 64   
 65          # Check all R2eff values. 
 66          for i in range(self.num_points): 
 67              self.assertAlmostEqual(self.R2eff[i], self.r20) 
 68   
 69   
 70 -    def param_conversion(self, pA=None, kex=None, dw=None, dwH=None, sfrq=None): 
 71          """Convert the parameters. 
 72   
 73          @keyword pA:    The population of state A. 
 74          @type pA:       float 
 75          @keyword kex:   The rate of exchange. 
 76          @type kex:      float 
 77          @keyword dw:    The chemical exchange difference between states A and B in ppm. 
 78          @type dw:       float 
 79          @keyword dwH:   The proton chemical exchange difference between states A and B in ppm. 
 80          @type dwH:      float 
 81          @keyword sfrq:  The spin Larmor frequencies in Hz. 
 82          @type sfrq:     float 
 83          @return:        The parameters {k_AB, k_BA, pB, dw_frq}. 
 84          @rtype:         tuple of float 
 85          """ 
 86   
 87          # Calculate pB. 
 88          pB = 1.0 - pA 
 89   
 90          # Exchange rates. 
 91          k_BA = pA * kex 
 92          k_AB = pB * kex 
 93   
 94          # Calculate spin Larmor frequencies in 2pi. 
 95          frqs = sfrq * 2 * pi 
 96   
 97          # Convert dw from ppm to rad/s. 
 98          dw_frq = dw * frqs / 1.e6 
 99   
100          # Convert dwH from ppm to rad/s. 
101          dwH_frq = dwH * frqs / 1.e6 
102   
103          # Return all values. 
104          return k_AB, k_BA, pB, dw_frq, dwH_frq 
105   
106   
107 -    def test_mmq_cr72_no_rex1(self): 
108          """Test the r2eff_mmq_cr72() function for no exchange when dw = 0.0 and dwH = 0.0.""" 
109   
110          # Parameter reset. 
111          self.dw = 0.0 
112          self.dwH = 0.0 
113   
114          # Calculate and check the R2eff values. 
115          self.calc_r2eff() 
116   
117   
118 -    def test_mmq_cr72_no_rex2(self): 
119          """Test the r2eff_mmq_cr72() function for no exchange when pA = 1.0.""" 
120   
121          # Parameter reset. 
122          self.pA = 1.0 
123   
124          # Calculate and check the R2eff values. 
125          self.calc_r2eff() 
126   
127   
128 -    def test_mmq_cr72_no_rex3(self): 
129          """Test the r2eff_mmq_cr72() function for no exchange when kex = 0.0.""" 
130   
131          # Parameter reset. 
132          self.kex = 0.0 
133   
134          # Calculate and check the R2eff values. 
135          self.calc_r2eff() 
136   
137   
138 -    def test_mmq_cr72_no_rex4(self): 
139          """Test the r2eff_mmq_cr72() function for no exchange when dw = 0.0, dwH = 0.0 and pA = 1.0.""" 
140   
141          # Parameter reset. 
142          self.pA = 1.0 
143          self.dw = 0.0 
144          self.dwH = 0.0 
145   
146          # Calculate and check the R2eff values. 
147          self.calc_r2eff() 
148   
149   
150 -    def test_mmq_cr72_no_rex5(self): 
151          """Test the r2eff_mmq_cr72() function for no exchange when dw = 0.0, dwH = 0.0 and kex = 0.0.""" 
152   
153          # Parameter reset. 
154          self.dw = 0.0 
155          self.dwH = 0.0 
156          self.kex = 0.0 
157   
158          # Calculate and check the R2eff values. 
159          self.calc_r2eff() 
160   
161   
162 -    def test_mmq_cr72_no_rex6(self): 
163          """Test the r2eff_mmq_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_mmq_cr72_no_rex7(self): 
174          """Test the r2eff_mmq_cr72() function for no exchange when dw = 0.0, dwH = 0.0, pA = 1.0, and kex = 0.0.""" 
175   
176          # Parameter reset. 
177          self.dw = 0.0 
178          self.dwH = 0.0 
179          self.pA = 1.0 
180          self.kex = 0.0 
181   
182          # Calculate and check the R2eff values. 
183          self.calc_r2eff() 
184   
185   
186 -    def test_mmq_cr72_no_rex8(self): 
187          """Test the r2eff_mmq_cr72() function for no exchange when kex = 1e5.""" 
188   
189          # Parameter reset. 
190          self.kex = 1e5 
191   
192          # Calculate and check the R2eff values. 
193          self.calc_r2eff() 
194