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

  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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 19  # along with this program.  If not, see <http://www.gnu.org/licenses/>.       # 
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 21  ############################################################################### 
 22   
 23  # Python module imports. 
 24  from numpy import array, cos, float64, pi, sin, zeros 
 25  from unittest import TestCase 
 26   
 27  # relax module imports. 
 28  from lib.dispersion.dpl94 import r1rho_DPL94 
 29   
 30   
 31 -class Test_dpl94(TestCase): 
 32      """Unit tests for the lib.dispersion.dpl94 relax module.""" 
 33   
 34 -    def setUp(self): 
 35          """Set up for all unit tests.""" 
 36   
 37          # Default parameter values. 
 38   
 39   
 40          # The R1rho_prime parameter value (R1rho with no exchange). 
 41          self.r1rho_prime = 2.5 
 42          # Population of ground state. 
 43          self.pA = 0.95 
 44          # The chemical exchange difference between states A and B in ppm. 
 45          self.dw = 0.5 
 46          self.kex = 1000.0 
 47          # The R1 relaxation rates. 
 48          self.r1 = 1.0 
 49          # The spin-lock field strengths in Hertz. 
 50          self.spin_lock_nu1 = array([ 1000., 1500., 2000., 2500., 3000., 3500., 4000., 4500., 5000., 5500., 6000.]) 
 51          # The rotating frame tilt angles for each dispersion point. 
 52          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]) 
 53   
 54          # The spin Larmor frequencies. 
 55          self.sfrq = 599.8908617*1E6 
 56   
 57          # Required data structures. 
 58          self.num_points = 11 
 59          self.R1rho = zeros(self.num_points, float64) 
 60   
 61   
 62 -    def calc_r1rho(self): 
 63          """Calculate and check the R1rho values.""" 
 64   
 65          # Parameter conversions. 
 66          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) 
 67   
 68          # Calculate the R1rho values. 
 69          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) 
 70   
 71          # Compare to function value. 
 72          r1rho_no_rex = self.r1 * cos(self.theta)**2 + self.r1rho_prime * sin(self.theta)**2 
 73   
 74          # Check all R1rho values. 
 75          if self.kex > 1.e5: 
 76              for i in range(self.num_points): 
 77                  self.assertAlmostEqual(self.R1rho[i], r1rho_no_rex[i], 2) 
 78          else: 
 79              for i in range(self.num_points): 
 80                  self.assertAlmostEqual(self.R1rho[i], r1rho_no_rex[i]) 
 81   
 82   
 83 -    def param_conversion(self, pA=None, dw=None, sfrq=None, spin_lock_nu1=None): 
 84          """Convert the parameters. 
 85   
 86          @keyword pA:            The population of state A. 
 87          @type pA:               float 
 88          @keyword dw:            The chemical exchange difference between states A and B in ppm. 
 89          @type dw:               float 
 90          @keyword sfrq:          The spin Larmor frequencies in Hz. 
 91          @type sfrq:             float 
 92          @keyword spin_lock_nu1: The spin-lock field strengths in Hertz. 
 93          @type spin_lock_nu1:    float 
 94          @return:                The parameters {phi_ex_scaled, k_BA}. 
 95          @rtype:                 tuple of float 
 96          """ 
 97   
 98          # Calculate pB. 
 99          pB = 1.0 - pA 
100   
101          # Calculate spin Larmor frequencies in 2pi. 
102          frqs = sfrq * 2 * pi 
103   
104          # The phi_ex parameter value (pA * pB * delta_omega^2). 
105          phi_ex = pA * pB * (dw / 1.e6)**2 
106   
107          # Convert phi_ex from ppm^2 to (rad/s)^2. 
108          phi_ex_scaled = phi_ex * frqs**2 
109   
110          # The R1rho spin-lock field strengths squared (in rad^2.s^-2). 
111          spin_lock_omega1_squared = (2. * pi * spin_lock_nu1)**2 
112   
113          # Return all values. 
114          return phi_ex_scaled, spin_lock_omega1_squared 
115   
116   
117 -    def test_dpl94_no_rex1(self): 
118          """Test the r1rho_dpl94() function for no exchange when dw = 0.0.""" 
119   
120          # Parameter reset. 
121          self.dw = 0.0 
122   
123          # Calculate and check the R1rho values. 
124          self.calc_r1rho() 
125   
126   
127 -    def test_dpl94_no_rex2(self): 
128          """Test the r1rho_dpl94() function for no exchange when pA = 1.0.""" 
129   
130          # Parameter reset. 
131          self.pA = 1.0 
132   
133          # Calculate and check the R1rho values. 
134          self.calc_r1rho() 
135   
136   
137 -    def test_dpl94_no_rex3(self): 
138          """Test the r1rho_dpl94() function for no exchange when kex = 0.0.""" 
139   
140          # Parameter reset. 
141          self.kex = 0.0 
142   
143          # Calculate and check the R1rho values. 
144          self.calc_r1rho() 
145   
146   
147 -    def test_dpl94_no_rex4(self): 
148          """Test the r1rho_dpl94() function for no exchange when dw = 0.0 and pA = 1.0.""" 
149   
150          # Parameter reset. 
151          self.pA = 1.0 
152          self.dw = 0.0 
153   
154          # Calculate and check the R1rho values. 
155          self.calc_r1rho() 
156   
157   
158 -    def test_dpl94_no_rex5(self): 
159          """Test the r1rho_dpl94() function for no exchange when dw = 0.0 and kex = 0.0.""" 
160   
161          # Parameter reset. 
162          self.dw = 0.0 
163          self.kex = 0.0 
164   
165          # Calculate and check the R1rho values. 
166          self.calc_r1rho() 
167   
168   
169 -    def test_dpl94_no_rex6(self): 
170          """Test the r1rho_dpl94() function for no exchange when pA = 1.0 and kex = 0.0.""" 
171   
172          # Parameter reset. 
173          self.pA = 1.0 
174          self.kex = 0.0 
175   
176          # Calculate and check the R1rho values. 
177          self.calc_r1rho() 
178   
179   
180 -    def test_dpl94_no_rex7(self): 
181          """Test the r1rho_dpl94() function for no exchange when dw = 0.0, pA = 1.0, and kex = 0.0.""" 
182   
183          # Parameter reset. 
184          self.dw = 0.0 
185          self.kex = 0.0 
186   
187          # Calculate and check the R1rho values. 
188          self.calc_r1rho() 
189   
190   
191 -    def test_dpl94_no_rex8(self): 
192          """Test the r1rho_dpl94() function for no exchange when kex = 1e20.""" 
193   
194          # Parameter reset. 
195          self.kex = 1e20 
196   
197          # Calculate and check the R2eff values. 
198          self.calc_r1rho() 
199