Source Code for Module test_suite.unit_tests._lib._dispersion.test_dpl94

  1  ############################################################################### 
  2  #                                                                             # 
  3  # Copyright (C) 2014 Troels E. Linnet                                         # 
  4  #                                                                             # 
  5  # This file is part of the program relax (http://www.nmr-relax.com).          # 
  6  #                                                                             # 
  7  # This program is free software: you can redistribute it and/or modify        # 
  8  # it under the terms of the GNU General Public License as published by        # 
  9  # the Free Software Foundation, either version 3 of the License, or           # 
 10  # (at your option) any later version.                                         # 
 11  #                                                                             # 
 12  # This program is distributed in the hope that it will be useful,             # 
 13  # but WITHOUT ANY WARRANTY; without even the implied warranty of              # 
 14  # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the               # 
 15  # GNU General Public License for more details.                                # 
 16  #                                                                             # 
 17  # You should have received a copy of the GNU General Public License           # 
 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, cos, float64, pi, sin, zeros 
 24  from unittest import TestCase 
 25   
 26  # relax module imports. 
 27  from lib.dispersion.dpl94 import r1rho_DPL94 
 28   
 29   
 30 -class Test_dpl94(TestCase): 
 31      """Unit tests for the lib.dispersion.dpl94 relax module.""" 
 32   
 33 -    def setUp(self): 
 34          """Set up for all unit tests.""" 
 35   
 36          # Default parameter values. 
 37   
 38   
 39          # The R1rho_prime parameter value (R1rho with no exchange). 
 40          self.r1rho_prime = 2.5 
 41          # Population of ground state. 
 42          self.pA = 0.95 
 43          # The chemical exchange difference between states A and B in ppm. 
 44          self.dw = 0.5 
 45          self.kex = 1000.0 
 46          # The R1 relaxation rates. 
 47          self.r1 = 1.0 
 48          # The spin-lock field strengths in Hertz. 
 49          self.spin_lock_nu1 = array([ 1000., 1500., 2000., 2500., 3000., 3500., 4000., 4500., 5000., 5500., 6000.]) 
 50          # The rotating frame tilt angles for each dispersion point. 
 51          self.theta = array([1.5707963267948966, 1.5707963267948966, 1.5707963267948966, 1.5707963267948966, 1.5707963267948966, 1.5707963267948966, 1.5707963267948966, 1.5707963267948966, 1.5707963267948966, 1.5707963267948966, 1.5707963267948966]) 
 52   
 53          # The spin Larmor frequencies. 
 54          self.sfrq = 599.8908617*1E6 
 55   
 56          # Required data structures. 
 57          self.num_points = 11 
 58          self.R1rho = zeros(self.num_points, float64) 
 59   
 60   
 61 -    def calc_r1rho(self): 
 62          """Calculate and check the R1rho values.""" 
 63   
 64          # Parameter conversions. 
 65          phi_ex_scaled, spin_lock_omega1_squared = self.param_conversion(pA=self.pA, dw=self.dw, sfrq=self.sfrq, spin_lock_nu1=self.spin_lock_nu1) 
 66   
 67          # Calculate the R1rho values. 
 68          r1rho_DPL94(r1rho_prime=self.r1rho_prime, phi_ex=phi_ex_scaled, kex=self.kex, theta=self.theta, R1=self.r1, spin_lock_fields2=spin_lock_omega1_squared, back_calc=self.R1rho) 
 69   
 70          # Compare to function value. 
 71          r1rho_no_rex = self.r1 * cos(self.theta)**2 + self.r1rho_prime * sin(self.theta)**2 
 72   
 73          # Check all R1rho values. 
 74          if self.kex > 1.e5: 
 75              for i in range(self.num_points): 
 76                  self.assertAlmostEqual(self.R1rho[i], r1rho_no_rex[i], 2) 
 77          else: 
 78              for i in range(self.num_points): 
 79                  self.assertAlmostEqual(self.R1rho[i], r1rho_no_rex[i]) 
 80   
 81   
 82 -    def param_conversion(self, pA=None, dw=None, sfrq=None, spin_lock_nu1=None): 
 83          """Convert the parameters. 
 84   
 85          @keyword pA:            The population of state A. 
 86          @type pA:               float 
 87          @keyword dw:            The chemical exchange difference between states A and B in ppm. 
 88          @type dw:               float 
 89          @keyword sfrq:          The spin Larmor frequencies in Hz. 
 90          @type sfrq:             float 
 91          @keyword spin_lock_nu1: The spin-lock field strengths in Hertz. 
 92          @type spin_lock_nu1:    float 
 93          @return:                The parameters {phi_ex_scaled, k_BA}. 
 94          @rtype:                 tuple of float 
 95          """ 
 96   
 97          # Calculate pB. 
 98          pB = 1.0 - pA 
 99   
100          # Calculate spin Larmor frequencies in 2pi. 
101          frqs = sfrq * 2 * pi 
102   
103          # The phi_ex parameter value (pA * pB * delta_omega^2). 
104          phi_ex = pA * pB * (dw / 1.e6)**2 
105   
106          # Convert phi_ex from ppm^2 to (rad/s)^2. 
107          phi_ex_scaled = phi_ex * frqs**2 
108   
109          # The R1rho spin-lock field strengths squared (in rad^2.s^-2). 
110          spin_lock_omega1_squared = (2. * pi * spin_lock_nu1)**2 
111   
112          # Return all values. 
113          return phi_ex_scaled, spin_lock_omega1_squared 
114   
115   
116 -    def test_dpl94_no_rex1(self): 
117          """Test the r1rho_dpl94() function for no exchange when dw = 0.0.""" 
118   
119          # Parameter reset. 
120          self.dw = 0.0 
121   
122          # Calculate and check the R1rho values. 
123          self.calc_r1rho() 
124   
125   
126 -    def test_dpl94_no_rex2(self): 
127          """Test the r1rho_dpl94() function for no exchange when pA = 1.0.""" 
128   
129          # Parameter reset. 
130          self.pA = 1.0 
131   
132          # Calculate and check the R1rho values. 
133          self.calc_r1rho() 
134   
135   
136 -    def test_dpl94_no_rex3(self): 
137          """Test the r1rho_dpl94() function for no exchange when kex = 0.0.""" 
138   
139          # Parameter reset. 
140          self.kex = 0.0 
141   
142          # Calculate and check the R1rho values. 
143          self.calc_r1rho() 
144   
145   
146 -    def test_dpl94_no_rex4(self): 
147          """Test the r1rho_dpl94() function for no exchange when dw = 0.0 and pA = 1.0.""" 
148   
149          # Parameter reset. 
150          self.pA = 1.0 
151          self.dw = 0.0 
152   
153          # Calculate and check the R1rho values. 
154          self.calc_r1rho() 
155   
156   
157 -    def test_dpl94_no_rex5(self): 
158          """Test the r1rho_dpl94() function for no exchange when dw = 0.0 and kex = 0.0.""" 
159   
160          # Parameter reset. 
161          self.dw = 0.0 
162          self.kex = 0.0 
163   
164          # Calculate and check the R1rho values. 
165          self.calc_r1rho() 
166   
167   
168 -    def test_dpl94_no_rex6(self): 
169          """Test the r1rho_dpl94() function for no exchange when pA = 1.0 and kex = 0.0.""" 
170   
171          # Parameter reset. 
172          self.pA = 1.0 
173          self.kex = 0.0 
174   
175          # Calculate and check the R1rho values. 
176          self.calc_r1rho() 
177   
178   
179 -    def test_dpl94_no_rex7(self): 
180          """Test the r1rho_dpl94() function for no exchange when dw = 0.0, pA = 1.0, and kex = 0.0.""" 
181   
182          # Parameter reset. 
183          self.dw = 0.0 
184          self.kex = 0.0 
185   
186          # Calculate and check the R1rho values. 
187          self.calc_r1rho() 
188   
189   
190 -    def test_dpl94_no_rex8(self): 
191          """Test the r1rho_dpl94() function for no exchange when kex = 1e20.""" 
192   
193          # Parameter reset. 
194          self.kex = 1e20 
195   
196          # Calculate and check the R2eff values. 
197          self.calc_r1rho() 
198