Package test_suite :: Package unit_tests :: Package _lib :: Package _dispersion :: Module test_cr72
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Source Code for Module test_suite.unit_tests._lib._dispersion.test_cr72

  1  ############################################################################### 
  2  #                                                                             # 
  3  # Copyright (C) 2014 Edward d'Auvergne                                        # 
  4  #                                                                             # 
  5  # This file is part of the program relax (http://www.nmr-relax.com).          # 
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 12  # This program is distributed in the hope that it will be useful,             # 
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 15  # GNU General Public License for more details.                                # 
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 18  # along with this program.  If not, see <http://www.gnu.org/licenses/>.       # 
 19  #                                                                             # 
 20  ############################################################################### 
 21   
 22  # Python module imports. 
 23  from numpy import array, float64, int16, pi, zeros 
 24  from unittest import TestCase 
 25   
 26  # relax module imports. 
 27  from lib.dispersion.cr72 import r2eff_CR72 
 28   
 29   
30 -class Test_cr72(TestCase):
31 """Unit tests for the lib.dispersion.cr72 relax module.""" 32
33 - def setUp(self):
34 """Set up for all unit tests.""" 35 36 # Default parameter values. 37 self.r20a = 2.0 38 self.r20b = 4.0 39 self.pA = 0.95 40 self.dw = 2.0 41 self.kex = 1000.0 42 43 # Required data structures. 44 self.num_points = 7 45 self.ncyc = array([2, 4, 8, 10, 20, 40, 500]) 46 relax_times = 0.04 47 self.cpmg_frqs = self.ncyc / relax_times 48 self.R2eff = zeros(self.num_points, float64) 49 50 # The spin Larmor frequencies. 51 self.sfrq = 200. * 1E6
52 53
54 - def calc_r2eff(self):
55 """Calculate and check the R2eff values.""" 56 57 # Parameter conversions. 58 k_AB, k_BA, pB, dw_frq = self.param_conversion(pA=self.pA, kex=self.kex, dw=self.dw, sfrq=self.sfrq) 59 60 # Calculate the R2eff values. 61 r2eff_CR72(r20a=self.r20a, r20b=self.r20b, pA=self.pA, dw=dw_frq, kex=self.kex, cpmg_frqs=self.cpmg_frqs, back_calc=self.R2eff, num_points=self.num_points) 62 63 # Check all R2eff values. 64 for i in range(self.num_points): 65 self.assertAlmostEqual(self.R2eff[i], self.r20a)
66 67
68 - def param_conversion(self, pA=None, kex=None, dw=None, sfrq=None):
69 """Convert the parameters. 70 71 @keyword pA: The population of state A. 72 @type pA: float 73 @keyword kex: The rate of exchange. 74 @type kex: 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 {k_AB, k_BA, pB, dw_frq}. 80 @rtype: tuple of float 81 """ 82 83 # Calculate pB. 84 pB = 1.0 - pA 85 86 # Exchange rates. 87 k_BA = pA * kex 88 k_AB = pB * kex 89 90 # Calculate spin Larmor frequencies in 2pi. 91 frqs = sfrq * 2 * pi 92 93 # Convert dw from ppm to rad/s. 94 dw_frq = dw * frqs / 1.e6 95 96 # Return all values. 97 return k_AB, k_BA, pB, dw_frq
98 99
100 - def test_cr72_no_rex1(self):
101 """Test the r2eff_cr72() function for no exchange when dw = 0.0.""" 102 103 # Parameter reset. 104 self.dw = 0.0 105 106 # Calculate and check the R2eff values. 107 self.calc_r2eff()
108 109
110 - def test_cr72_no_rex2(self):
111 """Test the r2eff_cr72() function for no exchange when pA = 1.0.""" 112 113 # Parameter reset. 114 self.pA = 1.0 115 116 # Calculate and check the R2eff values. 117 self.calc_r2eff()
118 119
120 - def test_cr72_no_rex3(self):
121 """Test the r2eff_cr72() function for no exchange when kex = 0.0.""" 122 123 # Parameter reset. 124 self.kex = 0.0 125 126 # Calculate and check the R2eff values. 127 self.calc_r2eff()
128 129
130 - def test_cr72_no_rex4(self):
131 """Test the r2eff_cr72() function for no exchange when dw = 0.0 and pA = 1.0.""" 132 133 # Parameter reset. 134 self.pA = 1.0 135 self.dw = 0.0 136 137 # Calculate and check the R2eff values. 138 self.calc_r2eff()
139 140
141 - def test_cr72_no_rex5(self):
142 """Test the r2eff_cr72() function for no exchange when dw = 0.0 and kex = 0.0.""" 143 144 # Parameter reset. 145 self.dw = 0.0 146 self.kex = 0.0 147 148 # Calculate and check the R2eff values. 149 self.calc_r2eff()
150 151
152 - def test_cr72_no_rex6(self):
153 """Test the r2eff_cr72() function for no exchange when pA = 1.0 and kex = 0.0.""" 154 155 # Parameter reset. 156 self.pA = 1.0 157 self.kex = 0.0 158 159 # Calculate and check the R2eff values. 160 self.calc_r2eff()
161 162
163 - def test_cr72_no_rex7(self):
164 """Test the r2eff_cr72() function for no exchange when dw = 0.0, pA = 1.0, and kex = 0.0.""" 165 166 # Parameter reset. 167 self.dw = 0.0 168 self.kex = 0.0 169 170 # Calculate and check the R2eff values. 171 self.calc_r2eff()
172 173
174 - def test_cr72_no_rex8(self):
175 """Test the r2eff_cr72() function for no exchange when kex = 1e5.""" 176 177 # Parameter reset. 178 self.kex = 1e5 179 180 # Calculate and check the R2eff values. 181 self.calc_r2eff()
182