Source Code for Module test_suite.unit_tests._lib._dispersion.test_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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 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/>.       # 
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 21  ############################################################################### 
 22   
 23  # Python module imports. 
 24  from numpy import array, float64, pi, ones, zeros 
 25  from unittest import TestCase 
 26   
 27  # relax module imports. 
 28  from lib.dispersion.cr72 import r2eff_CR72 
 29   
 30   
 31 -class Test_cr72(TestCase): 
 32      """Unit tests for the lib.dispersion.cr72 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          self.cpmg_frqs = self.ncyc / relax_times 
 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          # Convert to array. 
 62          a = ones([self.num_points]) 
 63   
 64          r20a=self.r20a*a 
 65          r20a_orig=r20a 
 66          r20b=self.r20b*a 
 67          r20b_orig=r20b 
 68          dw=dw_frq*a 
 69          dw_orig=dw_frq*a 
 70   
 71          # Calculate the R2eff values. 
 72          r2eff_CR72(r20a=r20a, r20a_orig=r20a_orig, r20b=r20b, r20b_orig=r20b_orig, pA=self.pA, dw=dw, dw_orig=dw_orig,  kex=self.kex, cpmg_frqs=self.cpmg_frqs, back_calc=self.R2eff) 
 73   
 74          # Check all R2eff values. 
 75          for i in range(self.num_points): 
 76              self.assertAlmostEqual(self.R2eff[i], self.r20a) 
 77   
 78   
 79 -    def param_conversion(self, pA=None, kex=None, dw=None, sfrq=None): 
 80          """Convert the parameters. 
 81   
 82          @keyword pA:    The population of state A. 
 83          @type pA:       float 
 84          @keyword kex:   The rate of exchange. 
 85          @type kex:      float 
 86          @keyword dw:    The chemical exchange difference between states A and B in ppm. 
 87          @type dw:       float 
 88          @keyword sfrq:  The spin Larmor frequencies in Hz. 
 89          @type sfrq:     float 
 90          @return:        The parameters {k_AB, k_BA, pB, dw_frq}. 
 91          @rtype:         tuple of float 
 92          """ 
 93   
 94          # Calculate pB. 
 95          pB = 1.0 - pA 
 96   
 97          # Exchange rates. 
 98          k_BA = pA * kex 
 99          k_AB = pB * kex 
100   
101          # Calculate spin Larmor frequencies in 2pi. 
102          frqs = sfrq * 2 * pi 
103   
104          # Convert dw from ppm to rad/s. 
105          dw_frq = dw * frqs / 1.e6 
106   
107          # Return all values. 
108          return k_AB, k_BA, pB, dw_frq 
109   
110   
111 -    def test_cr72_no_rex1(self): 
112          """Test the r2eff_cr72() function for no exchange when dw = 0.0.""" 
113   
114          # Parameter reset. 
115          self.dw = 0.0 
116   
117          # Calculate and check the R2eff values. 
118          self.calc_r2eff() 
119   
120   
121 -    def test_cr72_no_rex2(self): 
122          """Test the r2eff_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_cr72_no_rex3(self): 
132          """Test the r2eff_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_cr72_no_rex4(self): 
142          """Test the r2eff_cr72() function for no exchange when dw = 0.0 and pA = 1.0.""" 
143   
144          # Parameter reset. 
145          self.pA = 1.0 
146          self.dw = 0.0 
147   
148          # Calculate and check the R2eff values. 
149          self.calc_r2eff() 
150   
151   
152 -    def test_cr72_no_rex5(self): 
153          """Test the r2eff_cr72() function for no exchange when dw = 0.0 and kex = 0.0.""" 
154   
155          # Parameter reset. 
156          self.dw = 0.0 
157          self.kex = 0.0 
158   
159          # Calculate and check the R2eff values. 
160          self.calc_r2eff() 
161   
162   
163 -    def test_cr72_no_rex6(self): 
164          """Test the r2eff_cr72() function for no exchange when pA = 1.0 and kex = 0.0.""" 
165   
166          # Parameter reset. 
167          self.pA = 1.0 
168          self.kex = 0.0 
169   
170          # Calculate and check the R2eff values. 
171          self.calc_r2eff() 
172   
173   
174 -    def test_cr72_no_rex7(self): 
175          """Test the r2eff_cr72() function for no exchange when dw = 0.0, pA = 1.0, and kex = 0.0.""" 
176   
177          # Parameter reset. 
178          self.dw = 0.0 
179          self.kex = 0.0 
180   
181          # Calculate and check the R2eff values. 
182          self.calc_r2eff() 
183   
184   
185 -    def test_cr72_no_rex8(self): 
186          """Test the r2eff_cr72() function for no exchange when kex = 1e8.""" 
187   
188          # Parameter reset. 
189          self.kex = 1e8 
190   
191          # Calculate and check the R2eff values. 
192          self.calc_r2eff() 
193