Source Code for Module test_suite.unit_tests._lib._dispersion.test_lm63

  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, int16, pi, zeros 
 25  from unittest import TestCase 
 26   
 27  # relax module imports. 
 28  from lib.dispersion.lm63 import r2eff_LM63 
 29   
 30   
 31 -class Test_lm63(TestCase): 
 32      """Unit tests for the lib.dispersion.lm63 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 = 0.5 
 41          self.kex = 100.0 
 42   
 43          # The spin Larmor frequencies. 
 44          self.sfrq = 599.8908617*1E6 
 45   
 46          # Required data structures. 
 47          self.num_points = 3 
 48          self.cpmg_frqs = array([2.5, 1.25, 0.83], float64) 
 49          self.R2eff = zeros(self.num_points, float64) 
 50   
 51   
 52 -    def calc_r2eff(self): 
 53          """Calculate and check the R2eff values.""" 
 54   
 55          # Parameter conversions. 
 56          phi_ex_scaled = self.param_conversion(pA=self.pA, dw=self.dw, sfrq=self.sfrq) 
 57   
 58          # Calculate the R2eff values. 
 59          R2eff = r2eff_LM63(r20=self.r20, phi_ex=phi_ex_scaled, kex=self.kex, cpmg_frqs=self.cpmg_frqs, back_calc=self.R2eff, num_points=self.num_points) 
 60   
 61          # Check all R2eff values. 
 62          if self.kex > 1.e5: 
 63              for i in range(self.num_points): 
 64                  self.assertAlmostEqual(self.R2eff[i], self.r20, 2) 
 65          else: 
 66              for i in range(self.num_points): 
 67                  self.assertAlmostEqual(self.R2eff[i], self.r20) 
 68   
 69   
 70 -    def param_conversion(self, pA=None, dw=None, sfrq=None): 
 71          """Convert the parameters. 
 72   
 73          @keyword pA:    The population of state A. 
 74          @type pA:       float 
 75          @keyword dw:    The chemical exchange difference between states A and B in ppm. 
 76          @type dw:       float 
 77          @keyword sfrq:  The spin Larmor frequencies in Hz. 
 78          @type sfrq:     float 
 79          @return:        The parameters phi_ex_scaled 
 80          @rtype:         float 
 81          """ 
 82   
 83          # Calculate pB. 
 84          pB = 1.0 - pA 
 85   
 86          # Calculate spin Larmor frequencies in 2pi. 
 87          frqs = sfrq * 2 * pi 
 88   
 89          # The phi_ex parameter value (pA * pB * delta_omega^2). 
 90          phi_ex = pA * pB * (dw / 1.e6)**2 
 91   
 92          # Convert phi_ex from ppm^2 to (rad/s)^2. 
 93          phi_ex_scaled = phi_ex * frqs**2 
 94   
 95          # Return all values. 
 96          return phi_ex_scaled 
 97   
 98   
 99 -    def test_lm63_no_rex1(self): 
100          """Test the r2eff_lm63() function for no exchange when dw = 0.0.""" 
101   
102          # Parameter reset. 
103          self.dw = 0.0 
104   
105          # Calculate and check the R2eff values. 
106          self.calc_r2eff() 
107   
108   
109 -    def test_lm63_no_rex2(self): 
110          """Test the r2eff_lm63() function for no exchange when pA = 1.0.""" 
111   
112          # Parameter reset. 
113          self.pA = 1.0 
114   
115          # Calculate and check the R2eff values. 
116          self.calc_r2eff() 
117   
118   
119 -    def test_lm63_no_rex3(self): 
120          """Test the r2eff_lm63() function for no exchange when kex = 0.0.""" 
121   
122          # Parameter reset. 
123          self.kex = 0.0 
124   
125          # Calculate and check the R2eff values. 
126          self.calc_r2eff() 
127   
128   
129 -    def test_lm63_no_rex4(self): 
130          """Test the r2eff_lm63() function for no exchange when dw = 0.0 and pA = 1.0.""" 
131   
132          # Parameter reset. 
133          self.pA = 1.0 
134          self.dw = 0.0 
135   
136          # Calculate and check the R2eff values. 
137          self.calc_r2eff() 
138   
139   
140 -    def test_lm63_no_rex5(self): 
141          """Test the r2eff_lm63() function for no exchange when dw = 0.0 and kex = 0.0.""" 
142   
143          # Parameter reset. 
144          self.dw = 0.0 
145          self.kex = 0.0 
146   
147          # Calculate and check the R2eff values. 
148          self.calc_r2eff() 
149   
150   
151 -    def test_lm63_no_rex6(self): 
152          """Test the r2eff_lm63() function for no exchange when pA = 1.0 and kex = 0.0.""" 
153   
154          # Parameter reset. 
155          self.pA = 1.0 
156          self.kex = 0.0 
157   
158          # Calculate and check the R2eff values. 
159          self.calc_r2eff() 
160   
161   
162 -    def test_lm63_no_rex7(self): 
163          """Test the r2eff_lm63() function for no exchange when dw = 0.0, pA = 1.0, and kex = 0.0.""" 
164   
165          # Parameter reset. 
166          self.dw = 0.0 
167          self.kex = 0.0 
168   
169          # Calculate and check the R2eff values. 
170          self.calc_r2eff() 
171   
172   
173 -    def test_lm63_no_rex8(self): 
174          """Test the r2eff_lm63() function for no exchange when kex = 1e20.""" 
175   
176          # Parameter reset. 
177          self.kex = 1e20 
178   
179          # Calculate and check the R2eff values. 
180          self.calc_r2eff() 
181