Source Code for Module test_suite.unit_tests._lib._dispersion.test_b14

  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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 16  # GNU General Public License for more details.                                # 
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 19  # along with this program.  If not, see <http://www.gnu.org/licenses/>.       # 
 20  #                                                                             # 
 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.b14 import r2eff_B14 
 29   
 30   
 31 -class Test_b14(TestCase): 
 32      """Unit tests for the lib.dispersion.b14 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.r20b = 4.0 
 40          self.pA = 0.95 
 41          self.dw = 2.0 
 42          self.kex = 1000.0 
 43   
 44          # Required data structures. 
 45          self.num_points = 7 
 46          self.ncyc = array([2, 4, 8, 10, 20, 40, 500]) 
 47          relax_times = 0.04 
 48          cpmg_frqs = self.ncyc / relax_times 
 49          self.inv_relax_times = 1.0 / relax_times 
 50          self.tau_cpmg = 0.25 / cpmg_frqs 
 51          self.R2eff = zeros(self.num_points, float64) 
 52   
 53          # The spin Larmor frequencies. 
 54          self.sfrq = 200. * 1E6 
 55   
 56   
 57 -    def calc_r2eff(self): 
 58          """Calculate and check the R2eff values.""" 
 59   
 60          # Parameter conversions. 
 61          k_AB, k_BA, pB, dw_frq = self.param_conversion(pA=self.pA, kex=self.kex, dw=self.dw, sfrq=self.sfrq) 
 62   
 63          # Convert to array. 
 64          a = ones([self.num_points]) 
 65   
 66          # Calculate the R2eff values. 
 67          r2eff_B14(r20a=self.r20a*a, r20b=self.r20b*a, pA=self.pA, dw=dw_frq*a, dw_orig=dw_frq*a, kex=self.kex, ncyc=self.ncyc, inv_tcpmg=self.inv_relax_times, tcp=self.tau_cpmg, back_calc=self.R2eff) 
 68   
 69          # Check all R2eff values. 
 70          for i in range(self.num_points): 
 71              self.assertAlmostEqual(self.R2eff[i], self.r20a) 
 72   
 73   
 74 -    def param_conversion(self, pA=None, kex=None, dw=None, sfrq=None): 
 75          """Convert the parameters. 
 76   
 77          @keyword pA:    The population of state A. 
 78          @type pA:       float 
 79          @keyword kex:   The rate of exchange. 
 80          @type kex:      float 
 81          @keyword dw:    The chemical exchange difference between states A and B in ppm. 
 82          @type dw:       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          # Return all values. 
103          return k_AB, k_BA, pB, dw_frq 
104   
105   
106 -    def test_b14_no_rex1(self): 
107          """Test the r2eff_b14() function for no exchange when dw = 0.0.""" 
108   
109          # Parameter reset. 
110          self.dw = 0.0 
111   
112          # Calculate and check the R2eff values. 
113          self.calc_r2eff() 
114   
115   
116 -    def test_b14_no_rex2(self): 
117          """Test the r2eff_b14() function for no exchange when pA = 1.0.""" 
118   
119          # Parameter reset. 
120          self.pA = 1.0 
121   
122          # Calculate and check the R2eff values. 
123          self.calc_r2eff() 
124   
125   
126 -    def test_b14_no_rex3(self): 
127          """Test the r2eff_b14() function for no exchange when kex = 0.0.""" 
128   
129          # Parameter reset. 
130          self.kex = 0.0 
131   
132          # Calculate and check the R2eff values. 
133          self.calc_r2eff() 
134   
135   
136 -    def test_b14_no_rex4(self): 
137          """Test the r2eff_b14() function for no exchange when dw = 0.0 and pA = 1.0.""" 
138   
139          # Parameter reset. 
140          self.pA = 1.0 
141          self.dw = 0.0 
142   
143          # Calculate and check the R2eff values. 
144          self.calc_r2eff() 
145   
146   
147 -    def test_b14_no_rex5(self): 
148          """Test the r2eff_b14() function for no exchange when dw = 0.0 and kex = 0.0.""" 
149   
150          # Parameter reset. 
151          self.dw = 0.0 
152          self.kex = 0.0 
153   
154          # Calculate and check the R2eff values. 
155          self.calc_r2eff() 
156   
157   
158 -    def test_b14_no_rex6(self): 
159          """Test the r2eff_b14() function for no exchange when pA = 1.0 and kex = 0.0.""" 
160   
161          # Parameter reset. 
162          self.pA = 1.0 
163          self.kex = 0.0 
164   
165          # Calculate and check the R2eff values. 
166          self.calc_r2eff() 
167   
168   
169 -    def test_b14_no_rex7(self): 
170          """Test the r2eff_b14() function for no exchange when dw = 0.0, pA = 1.0, and kex = 0.0.""" 
171   
172          # Parameter reset. 
173          self.dw = 0.0 
174          self.kex = 0.0 
175   
176          # Calculate and check the R2eff values. 
177          self.calc_r2eff() 
178   
179   
180 -    def test_b14_no_rex8(self): 
181          """Test the r2eff_b14() function for no exchange when kex = 1e8.""" 
182   
183          # Parameter reset. 
184          self.kex = 1e8 
185   
186          # Calculate and check the R2eff values. 
187          self.calc_r2eff() 
188