Source Code for Module test_suite.unit_tests._lib._dispersion.test_ns_cpmg_2site_expanded

  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, ones, pi, zeros 
 25  from unittest import TestCase 
 26   
 27  # relax module imports. 
 28  from lib.dispersion.ns_cpmg_2site_expanded import r2eff_ns_cpmg_2site_expanded 
 29   
 30   
 31 -class Test_ns_cpmg_2site_expanded(TestCase): 
 32      """Unit tests for the lib.dispersion.ns_cpmg_2site_expanded 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          # Required data structures. 
 44          self.num_points = 3 
 45          self.tcp = array([0.1, 0.2, 0.3], float64) 
 46          self.num_cpmg = array([1, 2, 3], int16) 
 47          self.R2eff = zeros(self.num_points, float64) 
 48   
 49          # The spin Larmor frequencies. 
 50          self.sfrq = 200. * 1E6 
 51   
 52   
 53 -    def calc_r2eff(self): 
 54          """Calculate and check the R2eff values.""" 
 55   
 56          # Parameter conversions. 
 57          k_AB, k_BA, dw_frq = self.param_conversion(pA=self.pA, kex=self.kex, dw=self.dw, sfrq=self.sfrq) 
 58   
 59          a = ones([self.num_points]) 
 60   
 61          # Calculate the R2eff values. 
 62          r2eff_ns_cpmg_2site_expanded(r20=self.r20*a, pA=self.pA, dw=dw_frq*a, dw_orig=dw_frq*a, kex=self.kex, relax_time=0.3, inv_relax_time=1/0.3, tcp=self.tcp, back_calc=self.R2eff, num_cpmg=self.num_cpmg) 
 63   
 64          # Check all R2eff values. 
 65          if self.kex >= 1.e5: 
 66              for i in range(self.num_points): 
 67                  self.assertAlmostEqual(self.R2eff[i], self.r20, 5) 
 68          else: 
 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, 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 sfrq:  The spin Larmor frequencies in Hz. 
 83          @type sfrq:     float 
 84          @return:        The parameters {k_AB, k_BA, dw_frq}. 
 85          @rtype:         tuple of float 
 86          """ 
 87   
 88          # Calculate pB. 
 89          pB = 1.0 - pA 
 90   
 91          # Exchange rates. 
 92          k_BA = pA * kex 
 93          k_AB = pB * kex 
 94   
 95          # Calculate spin Larmor frequencies in 2pi. 
 96          frqs = sfrq * 2 * pi 
 97   
 98          # Convert dw from ppm to rad/s. 
 99          dw_frq = dw * frqs / 1.e6 
100   
101          # Return all values. 
102          return k_AB, k_BA, dw_frq 
103   
104   
105 -    def test_ns_cpmg_2site_expanded_no_rex1(self): 
106          """Test the r2eff_ns_cpmg_2site_expanded() function for no exchange when dw = 0.0.""" 
107   
108          # Parameter reset. 
109          self.dw = 0.0 
110   
111          # Calculate and check the R2eff values. 
112          self.calc_r2eff() 
113   
114   
115 -    def test_ns_cpmg_2site_expanded_no_rex2(self): 
116          """Test the r2eff_ns_cpmg_2site_expanded() function for no exchange when pA = 1.0.""" 
117   
118          # Parameter reset. 
119          self.pA = 1.0 
120   
121          # Calculate and check the R2eff values. 
122          self.calc_r2eff() 
123   
124   
125 -    def test_ns_cpmg_2site_expanded_no_rex3(self): 
126          """Test the r2eff_ns_cpmg_2site_expanded() function for no exchange when kex = 0.0.""" 
127   
128          # Parameter reset. 
129          self.kex = 0.0 
130   
131          # Calculate and check the R2eff values. 
132          self.calc_r2eff() 
133   
134   
135 -    def test_ns_cpmg_2site_expanded_no_rex4(self): 
136          """Test the r2eff_ns_cpmg_2site_expanded() function for no exchange when dw = 0.0 and pA = 1.0.""" 
137   
138          # Parameter reset. 
139          self.pA = 1.0 
140          self.dw = 0.0 
141   
142          # Calculate and check the R2eff values. 
143          self.calc_r2eff() 
144   
145   
146 -    def test_ns_cpmg_2site_expanded_no_rex5(self): 
147          """Test the r2eff_ns_cpmg_2site_expanded() function for no exchange when dw = 0.0 and kex = 0.0.""" 
148   
149          # Parameter reset. 
150          self.dw = 0.0 
151          self.kex = 0.0 
152   
153          # Calculate and check the R2eff values. 
154          self.calc_r2eff() 
155   
156   
157 -    def test_ns_cpmg_2site_expanded_no_rex6(self): 
158          """Test the r2eff_ns_cpmg_2site_expanded() function for no exchange when pA = 1.0 and kex = 0.0.""" 
159   
160          # Parameter reset. 
161          self.pA = 1.0 
162          self.kex = 0.0 
163   
164          # Calculate and check the R2eff values. 
165          self.calc_r2eff() 
166   
167   
168 -    def test_ns_cpmg_2site_expanded_no_rex7(self): 
169          """Test the r2eff_ns_cpmg_2site_expanded() function for no exchange when dw = 0.0, pA = 1.0, and kex = 0.0.""" 
170   
171          # Parameter reset. 
172          self.dw = 0.0 
173          self.kex = 0.0 
174   
175          # Calculate and check the R2eff values. 
176          self.calc_r2eff() 
177