Source Code for Module test_suite.unit_tests._lib._dispersion.test_mmq_cr72

  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.mmq_cr72 import r2eff_mmq_cr72 
 29   
 30   
 31 -class Test_mmq_cr72(TestCase): 
 32      """Unit tests for the lib.dispersion.mmq_cr72 relax module.""" 
 33   
 34 -    def setUp(self): 
 35          """Set up for all unit tests.""" 
 36   
 37          # Default parameter values. 
 38          self.r20 = 2.0 
 39          self.pA = 0.95 
 40          self.dw = 2.0 
 41          self.dwH = 0.5 
 42          self.kex = 1000.0 
 43   
 44          # Required data structures. 
 45          self.num_points = 6 
 46          self.ncyc = array([2, 4, 8, 10, 20, 40]) 
 47          relax_times = 0.04 
 48          self.cpmg_frqs = self.ncyc / relax_times 
 49          self.inv_relax_times = 1.0 / relax_times 
 50          self.tau_cpmg = 0.25 / self.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, dwH_frq = self.param_conversion(pA=self.pA, kex=self.kex, dw=self.dw, dwH=self.dwH, sfrq=self.sfrq) 
 62   
 63          a = ones(self.ncyc.shape) 
 64   
 65          # Calculate the R2eff values. 
 66          r2eff_mmq_cr72(r20=self.r20*a, pA=self.pA, dw=dw_frq*a, dwH=dwH_frq*a, kex=self.kex, cpmg_frqs=self.cpmg_frqs, inv_tcpmg=self.inv_relax_times, tcp=self.tau_cpmg, back_calc=self.R2eff) 
 67   
 68          # Check all R2eff values. 
 69          for i in range(self.num_points): 
 70              self.assertAlmostEqual(self.R2eff[i], self.r20) 
 71   
 72   
 73 -    def param_conversion(self, pA=None, kex=None, dw=None, dwH=None, sfrq=None): 
 74          """Convert the parameters. 
 75   
 76          @keyword pA:    The population of state A. 
 77          @type pA:       float 
 78          @keyword kex:   The rate of exchange. 
 79          @type kex:      float 
 80          @keyword dw:    The chemical exchange difference between states A and B in ppm. 
 81          @type dw:       float 
 82          @keyword dwH:   The proton chemical exchange difference between states A and B in ppm. 
 83          @type dwH:      float 
 84          @keyword sfrq:  The spin Larmor frequencies in Hz. 
 85          @type sfrq:     float 
 86          @return:        The parameters {k_AB, k_BA, pB, dw_frq}. 
 87          @rtype:         tuple of float 
 88          """ 
 89   
 90          # Calculate pB. 
 91          pB = 1.0 - pA 
 92   
 93          # Exchange rates. 
 94          k_BA = pA * kex 
 95          k_AB = pB * kex 
 96   
 97          # Calculate spin Larmor frequencies in 2pi. 
 98          frqs = sfrq * 2 * pi 
 99   
100          # Convert dw from ppm to rad/s. 
101          dw_frq = dw * frqs / 1.e6 
102   
103          # Convert dwH from ppm to rad/s. 
104          dwH_frq = dwH * frqs / 1.e6 
105   
106          # Return all values. 
107          return k_AB, k_BA, pB, dw_frq, dwH_frq 
108   
109   
110 -    def test_mmq_cr72_no_rex1(self): 
111          """Test the r2eff_mmq_cr72() function for no exchange when dw = 0.0 and dwH = 0.0.""" 
112   
113          # Parameter reset. 
114          self.dw = 0.0 
115          self.dwH = 0.0 
116   
117          # Calculate and check the R2eff values. 
118          self.calc_r2eff() 
119   
120   
121 -    def test_mmq_cr72_no_rex2(self): 
122          """Test the r2eff_mmq_cr72() function for no exchange when pA = 1.0.""" 
123   
124          # Parameter reset. 
125          self.pA = 1.0 
126   
127          # Calculate and check the R2eff values. 
128          self.calc_r2eff() 
129   
130   
131 -    def test_mmq_cr72_no_rex3(self): 
132          """Test the r2eff_mmq_cr72() function for no exchange when kex = 0.0.""" 
133   
134          # Parameter reset. 
135          self.kex = 0.0 
136   
137          # Calculate and check the R2eff values. 
138          self.calc_r2eff() 
139   
140   
141 -    def test_mmq_cr72_no_rex4(self): 
142          """Test the r2eff_mmq_cr72() function for no exchange when dw = 0.0, dwH = 0.0 and pA = 1.0.""" 
143   
144          # Parameter reset. 
145          self.pA = 1.0 
146          self.dw = 0.0 
147          self.dwH = 0.0 
148   
149          # Calculate and check the R2eff values. 
150          self.calc_r2eff() 
151   
152   
153 -    def test_mmq_cr72_no_rex5(self): 
154          """Test the r2eff_mmq_cr72() function for no exchange when dw = 0.0, dwH = 0.0 and kex = 0.0.""" 
155   
156          # Parameter reset. 
157          self.dw = 0.0 
158          self.dwH = 0.0 
159          self.kex = 0.0 
160   
161          # Calculate and check the R2eff values. 
162          self.calc_r2eff() 
163   
164   
165 -    def test_mmq_cr72_no_rex6(self): 
166          """Test the r2eff_mmq_cr72() function for no exchange when pA = 1.0 and kex = 0.0.""" 
167   
168          # Parameter reset. 
169          self.pA = 1.0 
170          self.kex = 0.0 
171   
172          # Calculate and check the R2eff values. 
173          self.calc_r2eff() 
174   
175   
176 -    def test_mmq_cr72_no_rex7(self): 
177          """Test the r2eff_mmq_cr72() function for no exchange when dw = 0.0, dwH = 0.0, pA = 1.0, and kex = 0.0.""" 
178   
179          # Parameter reset. 
180          self.dw = 0.0 
181          self.dwH = 0.0 
182          self.pA = 1.0 
183          self.kex = 0.0 
184   
185          # Calculate and check the R2eff values. 
186          self.calc_r2eff() 
187   
188   
189 -    def test_mmq_cr72_no_rex8(self): 
190          """Test the r2eff_mmq_cr72() function for no exchange when kex = 1e8.""" 
191   
192          # Parameter reset. 
193          self.kex = 1e8 
194   
195          # Calculate and check the R2eff values. 
196          self.calc_r2eff() 
197