Source Code for Module test_suite.unit_tests._lib._dispersion.test_ns_cpmg_2site_expanded

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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, ones, pi, zeros 
 24  from unittest import TestCase 
 25   
 26  # relax module imports. 
 27  from lib.dispersion.ns_cpmg_2site_expanded import r2eff_ns_cpmg_2site_expanded 
 28   
 29   
 30 -class Test_ns_cpmg_2site_expanded(TestCase): 
 31      """Unit tests for the lib.dispersion.ns_cpmg_2site_expanded 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 = 0.5 
 40          self.kex = 100.0 
 41   
 42          # Required data structures. 
 43          self.num_points = 3 
 44          self.tcp = array([0.1, 0.2, 0.3], float64) 
 45          self.num_cpmg = array([1, 2, 3], int16) 
 46          self.R2eff = zeros(self.num_points, float64) 
 47   
 48          # The spin Larmor frequencies. 
 49          self.sfrq = 200. * 1E6 
 50   
 51   
 52 -    def calc_r2eff(self): 
 53          """Calculate and check the R2eff values.""" 
 54   
 55          # Parameter conversions. 
 56          k_AB, k_BA, dw_frq = self.param_conversion(pA=self.pA, kex=self.kex, dw=self.dw, sfrq=self.sfrq) 
 57   
 58          a = ones([self.num_points]) 
 59   
 60          # Calculate the R2eff values. 
 61          r2eff_ns_cpmg_2site_expanded(r20=self.r20*a, pA=self.pA, dw=dw_frq*a, dw_orig=dw_frq*a, kex=self.kex, relax_time=0.3, inv_relax_time=1/0.3, tcp=self.tcp, back_calc=self.R2eff, num_cpmg=self.num_cpmg) 
 62   
 63          # Check all R2eff values. 
 64          if self.kex >= 1.e5: 
 65              for i in range(self.num_points): 
 66                  self.assertAlmostEqual(self.R2eff[i], self.r20, 5) 
 67          else: 
 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, 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 sfrq:  The spin Larmor frequencies in Hz. 
 82          @type sfrq:     float 
 83          @return:        The parameters {k_AB, k_BA, 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          # Return all values. 
101          return k_AB, k_BA, dw_frq 
102   
103   
104 -    def test_ns_cpmg_2site_expanded_no_rex1(self): 
105          """Test the r2eff_ns_cpmg_2site_expanded() function for no exchange when dw = 0.0.""" 
106   
107          # Parameter reset. 
108          self.dw = 0.0 
109   
110          # Calculate and check the R2eff values. 
111          self.calc_r2eff() 
112   
113   
114 -    def test_ns_cpmg_2site_expanded_no_rex2(self): 
115          """Test the r2eff_ns_cpmg_2site_expanded() function for no exchange when pA = 1.0.""" 
116   
117          # Parameter reset. 
118          self.pA = 1.0 
119   
120          # Calculate and check the R2eff values. 
121          self.calc_r2eff() 
122   
123   
124 -    def test_ns_cpmg_2site_expanded_no_rex3(self): 
125          """Test the r2eff_ns_cpmg_2site_expanded() function for no exchange when kex = 0.0.""" 
126   
127          # Parameter reset. 
128          self.kex = 0.0 
129   
130          # Calculate and check the R2eff values. 
131          self.calc_r2eff() 
132   
133   
134 -    def test_ns_cpmg_2site_expanded_no_rex4(self): 
135          """Test the r2eff_ns_cpmg_2site_expanded() function for no exchange when dw = 0.0 and pA = 1.0.""" 
136   
137          # Parameter reset. 
138          self.pA = 1.0 
139          self.dw = 0.0 
140   
141          # Calculate and check the R2eff values. 
142          self.calc_r2eff() 
143   
144   
145 -    def test_ns_cpmg_2site_expanded_no_rex5(self): 
146          """Test the r2eff_ns_cpmg_2site_expanded() function for no exchange when dw = 0.0 and kex = 0.0.""" 
147   
148          # Parameter reset. 
149          self.dw = 0.0 
150          self.kex = 0.0 
151   
152          # Calculate and check the R2eff values. 
153          self.calc_r2eff() 
154   
155   
156 -    def test_ns_cpmg_2site_expanded_no_rex6(self): 
157          """Test the r2eff_ns_cpmg_2site_expanded() function for no exchange when pA = 1.0 and kex = 0.0.""" 
158   
159          # Parameter reset. 
160          self.pA = 1.0 
161          self.kex = 0.0 
162   
163          # Calculate and check the R2eff values. 
164          self.calc_r2eff() 
165   
166   
167 -    def test_ns_cpmg_2site_expanded_no_rex7(self): 
168          """Test the r2eff_ns_cpmg_2site_expanded() function for no exchange when dw = 0.0, pA = 1.0, and kex = 0.0.""" 
169   
170          # Parameter reset. 
171          self.dw = 0.0 
172          self.kex = 0.0 
173   
174          # Calculate and check the R2eff values. 
175          self.calc_r2eff() 
176