Source Code for Module test_suite.unit_tests._lib._dispersion.test_tsmfk01

  1  ############################################################################### 
  2  #                                                                             # 
  3  # Copyright (C) 2014 Edward d'Auvergne                                        # 
  4  # Copyright (C) 2014 Troels E. Linnet                                         # 
  5  #                                                                             # 
  6  # This file is part of the program relax (http://www.nmr-relax.com).          # 
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 19  # along with this program.  If not, see <http://www.gnu.org/licenses/>.       # 
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 21  ############################################################################### 
 22   
 23  # Python module imports. 
 24  from numpy import array, float64, ones, pi, zeros 
 25  from unittest import TestCase 
 26   
 27  # relax module imports. 
 28  from lib.dispersion.tsmfk01 import r2eff_TSMFK01 
 29   
 30   
 31 -class Test_tsmfk01(TestCase): 
 32      """Unit tests for the lib.dispersion.tsmfk01 relax module.""" 
 33   
 34 -    def setUp(self): 
 35          """Set up for all unit tests.""" 
 36   
 37          # Default parameter values. 
 38          self.r20a = 2.0 
 39          self.pA = 0.95 
 40          self.dw = 2.0 
 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, 500]) 
 46          relax_times = 0.04 
 47          self.cpmg_frqs = self.ncyc / relax_times 
 48          self.tau_cpmg = 0.25 / self.cpmg_frqs 
 49          self.R2eff = zeros(self.num_points, float64) 
 50   
 51          # The spin Larmor frequencies. 
 52          self.sfrq = 200. * 1E6 
 53   
 54   
 55 -    def calc_r2eff(self): 
 56          """Calculate and check the R2eff values.""" 
 57   
 58          # Parameter conversions. 
 59          k_AB, k_BA, pB, dw_frq = self.param_conversion(pA=self.pA, kex=self.kex, dw=self.dw, sfrq=self.sfrq) 
 60   
 61          a = ones([self.num_points]) 
 62   
 63          # Calculate the R2eff values. 
 64          r2eff_TSMFK01(r20a=self.r20a*a, dw=dw_frq*a, dw_orig=dw_frq, k_AB=k_AB, tcp=self.cpmg_frqs, back_calc=self.R2eff) 
 65   
 66          # Check all R2eff values. 
 67          for i in range(self.num_points): 
 68              self.assertAlmostEqual(self.R2eff[i], self.r20a) 
 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 {k_AB, k_BA, pB, dw_frq}. 
 83          @rtype:         tuple of float 
 84          """ 
 85   
 86          # Calculate pB. 
 87          pB = 1.0 - pA 
 88   
 89          # Exchange rates. 
 90          k_BA = pA * kex 
 91          k_AB = pB * kex 
 92   
 93          # Calculate spin Larmor frequencies in 2pi. 
 94          frqs = sfrq * 2 * pi 
 95   
 96          # Convert dw from ppm to rad/s. 
 97          dw_frq = dw * frqs / 1.e6 
 98   
 99          # Return all values. 
100          return k_AB, k_BA, pB, dw_frq 
101   
102   
103 -    def test_tsmfk01_no_rex1(self): 
104          """Test the r2eff_tsmfk01() function for no exchange when dw = 0.0.""" 
105   
106          # Parameter reset. 
107          self.dw = 0.0 
108   
109          # Calculate and check the R2eff values. 
110          self.calc_r2eff() 
111   
112   
113 -    def test_tsmfk01_no_rex2(self): 
114          """Test the r2eff_tsmfk01() function for no exchange when pA = 1.0.""" 
115   
116          # Parameter reset. 
117          self.pA = 1.0 
118   
119          # Calculate and check the R2eff values. 
120          self.calc_r2eff() 
121   
122   
123 -    def test_tsmfk01_no_rex3(self): 
124          """Test the r2eff_tsmfk01() function for no exchange when kex = 0.0.""" 
125   
126          # Parameter reset. 
127          self.kex = 0.0 
128   
129          # Calculate and check the R2eff values. 
130          self.calc_r2eff() 
131   
132   
133 -    def test_tsmfk01_no_rex4(self): 
134          """Test the r2eff_tsmfk01() function for no exchange when dw = 0.0 and pA = 1.0.""" 
135   
136          # Parameter reset. 
137          self.pA = 1.0 
138          self.dw = 0.0 
139   
140          # Calculate and check the R2eff values. 
141          self.calc_r2eff() 
142   
143   
144 -    def test_tsmfk01_no_rex5(self): 
145          """Test the r2eff_tsmfk01() function for no exchange when dw = 0.0 and kex = 0.0.""" 
146   
147          # Parameter reset. 
148          self.dw = 0.0 
149          self.kex = 0.0 
150   
151          # Calculate and check the R2eff values. 
152          self.calc_r2eff() 
153   
154   
155 -    def test_tsmfk01_no_rex6(self): 
156          """Test the r2eff_tsmfk01() function for no exchange when pA = 1.0 and kex = 0.0.""" 
157   
158          # Parameter reset. 
159          self.pA = 1.0 
160          self.kex = 0.0 
161   
162          # Calculate and check the R2eff values. 
163          self.calc_r2eff() 
164   
165   
166 -    def test_tsmfk01_no_rex7(self): 
167          """Test the r2eff_tsmfk01() function for no exchange when dw = 0.0, pA = 1.0, and kex = 0.0.""" 
168   
169          # Parameter reset. 
170          self.dw = 0.0 
171          self.kex = 0.0 
172   
173          # Calculate and check the R2eff values. 
174          self.calc_r2eff() 
175