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

  1  ############################################################################### 
  2  #                                                                             # 
  3  # Copyright (C) 2014 Edward d'Auvergne                                        # 
  4  #                                                                             # 
  5  # This file is part of the program relax (http://www.nmr-relax.com).          # 
  6  #                                                                             # 
  7  # This program is free software: you can redistribute it and/or modify        # 
  8  # it under the terms of the GNU General Public License as published by        # 
  9  # the Free Software Foundation, either version 3 of the License, or           # 
 10  # (at your option) any later version.                                         # 
 11  #                                                                             # 
 12  # This program is distributed in the hope that it will be useful,             # 
 13  # but WITHOUT ANY WARRANTY; without even the implied warranty of              # 
 14  # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the               # 
 15  # GNU General Public License for more details.                                # 
 16  #                                                                             # 
 17  # You should have received a copy of the GNU General Public License           # 
 18  # along with this program.  If not, see <http://www.gnu.org/licenses/>.       # 
 19  #                                                                             # 
 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.b14 import r2eff_B14 
 28   
 29   
 30 -class Test_b14(TestCase): 
 31      """Unit tests for the lib.dispersion.b14 relax module.""" 
 32   
 33 -    def setUp(self): 
 34          """Set up for all unit tests.""" 
 35   
 36          # Default parameter values. 
 37          self.r20a = 2.0 
 38          self.r20b = 4.0 
 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          cpmg_frqs = self.ncyc / relax_times 
 48          self.inv_relax_times = 1.0 / relax_times 
 49          self.tau_cpmg = 0.25 / 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 = self.param_conversion(pA=self.pA, kex=self.kex, dw=self.dw, sfrq=self.sfrq) 
 61   
 62          # Calculate the R2eff values. 
 63          r2eff_B14(r20a=self.r20a, r20b=self.r20b, pA=self.pA, pB=pB, dw=dw_frq, kex=self.kex, k_AB=k_AB, k_BA=k_BA, ncyc=self.ncyc, inv_tcpmg=self.inv_relax_times, tcp=self.tau_cpmg, back_calc=self.R2eff, num_points=self.num_points) 
 64   
 65          # Check all R2eff values. 
 66          for i in range(self.num_points): 
 67              self.assertAlmostEqual(self.R2eff[i], self.r20a) 
 68   
 69   
 70 -    def param_conversion(self, pA=None, kex=None, dw=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 sfrq:  The spin Larmor frequencies in Hz. 
 80          @type sfrq:     float 
 81          @return:        The parameters {k_AB, k_BA, pB, dw_frq}. 
 82          @rtype:         tuple of float 
 83          """ 
 84   
 85          # Calculate pB. 
 86          pB = 1.0 - pA 
 87   
 88          # Exchange rates. 
 89          k_BA = pA * kex 
 90          k_AB = pB * kex 
 91   
 92          # Calculate spin Larmor frequencies in 2pi. 
 93          frqs = sfrq * 2 * pi 
 94   
 95          # Convert dw from ppm to rad/s. 
 96          dw_frq = dw * frqs / 1.e6 
 97   
 98          # Return all values. 
 99          return k_AB, k_BA, pB, dw_frq 
100   
101   
102 -    def test_b14_no_rex1(self): 
103          """Test the r2eff_b14() function for no exchange when dw = 0.0.""" 
104   
105          # Parameter reset. 
106          self.dw = 0.0 
107   
108          # Calculate and check the R2eff values. 
109          self.calc_r2eff() 
110   
111   
112 -    def test_b14_no_rex2(self): 
113          """Test the r2eff_b14() function for no exchange when pA = 1.0.""" 
114   
115          # Parameter reset. 
116          self.pA = 1.0 
117   
118          # Calculate and check the R2eff values. 
119          self.calc_r2eff() 
120   
121   
122 -    def test_b14_no_rex3(self): 
123          """Test the r2eff_b14() function for no exchange when kex = 0.0.""" 
124   
125          # Parameter reset. 
126          self.kex = 0.0 
127   
128          # Calculate and check the R2eff values. 
129          self.calc_r2eff() 
130   
131   
132 -    def test_b14_no_rex4(self): 
133          """Test the r2eff_b14() function for no exchange when dw = 0.0 and pA = 1.0.""" 
134   
135          # Parameter reset. 
136          self.pA = 1.0 
137          self.dw = 0.0 
138   
139          # Calculate and check the R2eff values. 
140          self.calc_r2eff() 
141   
142   
143 -    def test_b14_no_rex5(self): 
144          """Test the r2eff_b14() function for no exchange when dw = 0.0 and kex = 0.0.""" 
145   
146          # Parameter reset. 
147          self.dw = 0.0 
148          self.kex = 0.0 
149   
150          # Calculate and check the R2eff values. 
151          self.calc_r2eff() 
152   
153   
154 -    def test_b14_no_rex6(self): 
155          """Test the r2eff_b14() function for no exchange when pA = 1.0 and kex = 0.0.""" 
156   
157          # Parameter reset. 
158          self.pA = 1.0 
159          self.kex = 0.0 
160   
161          # Calculate and check the R2eff values. 
162          self.calc_r2eff() 
163   
164   
165 -    def test_b14_no_rex7(self): 
166          """Test the r2eff_b14() function for no exchange when dw = 0.0, pA = 1.0, and kex = 0.0.""" 
167   
168          # Parameter reset. 
169          self.dw = 0.0 
170          self.kex = 0.0 
171   
172          # Calculate and check the R2eff values. 
173          self.calc_r2eff() 
174   
175   
176 -    def test_b14_no_rex8(self): 
177          """Test the r2eff_b14() function for no exchange when kex = 1e5.""" 
178   
179          # Parameter reset. 
180          self.kex = 1e5 
181   
182          # Calculate and check the R2eff values. 
183          self.calc_r2eff() 
184