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, ones, 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          a = ones([self.num_points]) 
 59   
 60          # Calculate the R2eff values. 
 61          R2eff = r2eff_LM63(r20=self.r20*a, phi_ex=phi_ex_scaled*a, kex=self.kex, cpmg_frqs=self.cpmg_frqs, back_calc=self.R2eff) 
 62   
 63          # Check all R2eff values. 
 64          if self.kex > 1.e5: 
 65              for i in range(self.num_points): 
 66                  self.assertAlmostEqual(self.R2eff[i], self.r20, 2) 
 67          else: 
 68              for i in range(self.num_points): 
 69                  self.assertAlmostEqual(self.R2eff[i], self.r20) 
 70   
 71   
 72 -    def param_conversion(self, pA=None, dw=None, sfrq=None): 
 73          """Convert the parameters. 
 74   
 75          @keyword pA:    The population of state A. 
 76          @type pA:       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 phi_ex_scaled 
 82          @rtype:         float 
 83          """ 
 84   
 85          # Calculate pB. 
 86          pB = 1.0 - pA 
 87   
 88          # Calculate spin Larmor frequencies in 2pi. 
 89          frqs = sfrq * 2 * pi 
 90   
 91          # The phi_ex parameter value (pA * pB * delta_omega^2). 
 92          phi_ex = pA * pB * (dw / 1.e6)**2 
 93   
 94          # Convert phi_ex from ppm^2 to (rad/s)^2. 
 95          phi_ex_scaled = phi_ex * frqs**2 
 96   
 97          # Return all values. 
 98          return phi_ex_scaled 
 99   
100   
101 -    def test_lm63_no_rex1(self): 
102          """Test the r2eff_lm63() function for no exchange when dw = 0.0.""" 
103   
104          # Parameter reset. 
105          self.dw = 0.0 
106   
107          # Calculate and check the R2eff values. 
108          self.calc_r2eff() 
109   
110   
111 -    def test_lm63_no_rex2(self): 
112          """Test the r2eff_lm63() function for no exchange when pA = 1.0.""" 
113   
114          # Parameter reset. 
115          self.pA = 1.0 
116   
117          # Calculate and check the R2eff values. 
118          self.calc_r2eff() 
119   
120   
121 -    def test_lm63_no_rex3(self): 
122          """Test the r2eff_lm63() function for no exchange when kex = 0.0.""" 
123   
124          # Parameter reset. 
125          self.kex = 0.0 
126   
127          # Calculate and check the R2eff values. 
128          self.calc_r2eff() 
129   
130   
131 -    def test_lm63_no_rex4(self): 
132          """Test the r2eff_lm63() function for no exchange when dw = 0.0 and pA = 1.0.""" 
133   
134          # Parameter reset. 
135          self.pA = 1.0 
136          self.dw = 0.0 
137   
138          # Calculate and check the R2eff values. 
139          self.calc_r2eff() 
140   
141   
142 -    def test_lm63_no_rex5(self): 
143          """Test the r2eff_lm63() function for no exchange when dw = 0.0 and kex = 0.0.""" 
144   
145          # Parameter reset. 
146          self.dw = 0.0 
147          self.kex = 0.0 
148   
149          # Calculate and check the R2eff values. 
150          self.calc_r2eff() 
151   
152   
153 -    def test_lm63_no_rex6(self): 
154          """Test the r2eff_lm63() function for no exchange when pA = 1.0 and kex = 0.0.""" 
155   
156          # Parameter reset. 
157          self.pA = 1.0 
158          self.kex = 0.0 
159   
160          # Calculate and check the R2eff values. 
161          self.calc_r2eff() 
162   
163   
164 -    def test_lm63_no_rex7(self): 
165          """Test the r2eff_lm63() function for no exchange when dw = 0.0, pA = 1.0, and kex = 0.0.""" 
166   
167          # Parameter reset. 
168          self.dw = 0.0 
169          self.kex = 0.0 
170   
171          # Calculate and check the R2eff values. 
172          self.calc_r2eff() 
173   
174   
175 -    def test_lm63_no_rex8(self): 
176          """Test the r2eff_lm63() function for no exchange when kex = 1e20.""" 
177   
178          # Parameter reset. 
179          self.kex = 1e20 
180   
181          # Calculate and check the R2eff values. 
182          self.calc_r2eff() 
183