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23 from numpy import array, float64, ones, pi, zeros
24 from unittest import TestCase
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27 from lib.dispersion.b14 import r2eff_B14
28
29
31 """Unit tests for the lib.dispersion.b14 relax module."""
32
34 """Set up for all unit tests."""
35
36
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
44 self.num_points = 7
45 self.ncyc = array([2, 4, 8, 10, 20, 40, 500])
46 relax_times = 0.04
47 cpmg_frqs = self.ncyc / relax_times
48 self.inv_relax_times = 1.0 / relax_times
49 self.tau_cpmg = 0.25 / cpmg_frqs
50 self.R2eff = zeros(self.num_points, float64)
51
52
53 self.sfrq = 200. * 1E6
54
55
57 """Calculate and check the R2eff values."""
58
59
60 k_AB, k_BA, pB, dw_frq = self.param_conversion(pA=self.pA, kex=self.kex, dw=self.dw, sfrq=self.sfrq)
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63 a = ones([self.num_points])
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66 r2eff_B14(r20a=self.r20a*a, r20b=self.r20b*a, pA=self.pA, dw=dw_frq*a, dw_orig=dw_frq*a, kex=self.kex, ncyc=self.ncyc, inv_tcpmg=self.inv_relax_times, tcp=self.tau_cpmg, back_calc=self.R2eff)
67
68
69 for i in range(self.num_points):
70 self.assertAlmostEqual(self.R2eff[i], self.r20a)
71
72
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, pB, dw_frq}.
85 @rtype: tuple of float
86 """
87
88
89 pB = 1.0 - pA
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92 k_BA = pA * kex
93 k_AB = pB * kex
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95
96 frqs = sfrq * 2 * pi
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99 dw_frq = dw * frqs / 1.e6
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102 return k_AB, k_BA, pB, dw_frq
103
104
106 """Test the r2eff_b14() function for no exchange when dw = 0.0."""
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109 self.dw = 0.0
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112 self.calc_r2eff()
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114
116 """Test the r2eff_b14() function for no exchange when pA = 1.0."""
117
118
119 self.pA = 1.0
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122 self.calc_r2eff()
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124
126 """Test the r2eff_b14() function for no exchange when kex = 0.0."""
127
128
129 self.kex = 0.0
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132 self.calc_r2eff()
133
134
136 """Test the r2eff_b14() function for no exchange when dw = 0.0 and pA = 1.0."""
137
138
139 self.pA = 1.0
140 self.dw = 0.0
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142
143 self.calc_r2eff()
144
145
147 """Test the r2eff_b14() function for no exchange when dw = 0.0 and kex = 0.0."""
148
149
150 self.dw = 0.0
151 self.kex = 0.0
152
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154 self.calc_r2eff()
155
156
158 """Test the r2eff_b14() function for no exchange when pA = 1.0 and kex = 0.0."""
159
160
161 self.pA = 1.0
162 self.kex = 0.0
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165 self.calc_r2eff()
166
167
169 """Test the r2eff_b14() function for no exchange when dw = 0.0, pA = 1.0, and kex = 0.0."""
170
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172 self.dw = 0.0
173 self.kex = 0.0
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176 self.calc_r2eff()
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178
180 """Test the r2eff_b14() function for no exchange when kex = 1e8."""
181
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183 self.kex = 1e8
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186 self.calc_r2eff()
187