Source Code for Module test_suite.unit_tests._lib._dispersion.test_m61

  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/>.       # 
 20  #                                                                             # 
 21  ############################################################################### 
 22   
 23  # Python module imports. 
 24  from numpy import array, float64, int16, pi, zeros 
 25  from unittest import TestCase 
 26   
 27  # relax module imports. 
 28  from lib.dispersion.m61 import r1rho_M61 
 29   
 30   
 31 -class Test_m61(TestCase): 
 32      """Unit tests for the lib.dispersion.m61 relax module.""" 
 33   
 34 -    def setUp(self): 
 35          """Set up for all unit tests.""" 
 36   
 37          # The R1rho_prime parameter value (R1rho with no exchange). 
 38          self.r1rho_prime = 2.5 
 39          # Population of ground state. 
 40          self.pA = 0.95 
 41          # The chemical exchange difference between states A and B in ppm. 
 42          self.dw = 0.5 
 43          self.kex = 1000.0 
 44          # The R1 relaxation rates. 
 45          self.r1 = 1.0 
 46          # The spin-lock field strengths in Hertz. 
 47          self.spin_lock_nu1 = array([ 1000., 1500., 2000., 2500., 3000., 3500., 4000., 4500., 5000., 5500., 6000.]) 
 48          # The rotating frame tilt angles for each dispersion point. 
 49          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]) 
 50   
 51          # The spin Larmor frequencies. 
 52          self.sfrq = 599.8908617*1E6 
 53   
 54          # Required data structures. 
 55          self.num_points = 11 
 56          self.R1rho = zeros(self.num_points, float64) 
 57   
 58   
 59 -    def calc_r1rho(self): 
 60          """Calculate and check the R1rho values.""" 
 61   
 62          # Parameter conversions. 
 63          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) 
 64   
 65          # Calculate the R1rho values. 
 66          r1rho_M61(r1rho_prime=self.r1rho_prime, phi_ex=phi_ex_scaled, kex=self.kex, spin_lock_fields2=spin_lock_omega1_squared, back_calc=self.R1rho, num_points=self.num_points) 
 67   
 68   
 69          # Check all R1rho values. 
 70          if self.kex > 1.e5: 
 71              for i in range(self.num_points): 
 72                  self.assertAlmostEqual(self.R1rho[i], self.r1rho_prime, 2) 
 73          else: 
 74              for i in range(self.num_points): 
 75                  self.assertAlmostEqual(self.R1rho[i], self.r1rho_prime) 
 76   
 77   
 78 -    def param_conversion(self, pA=None, dw=None, sfrq=None, spin_lock_nu1=None): 
 79          """Convert the parameters. 
 80   
 81          @keyword pA:            The population of state A. 
 82          @type pA:               float 
 83          @keyword dw:            The chemical exchange difference between states A and B in ppm. 
 84          @type dw:               float 
 85          @keyword sfrq:          The spin Larmor frequencies in Hz. 
 86          @type sfrq:             float 
 87          @keyword spin_lock_nu1: The spin-lock field strengths in Hertz. 
 88          @type spin_lock_nu1:    float 
 89          @return:                The parameters {phi_ex_scaled, k_BA}. 
 90          @rtype:                 tuple of float 
 91          """ 
 92   
 93          # Calculate pB. 
 94          pB = 1.0 - pA 
 95   
 96          # Calculate spin Larmor frequencies in 2pi. 
 97          frqs = sfrq * 2 * pi 
 98   
 99          # The phi_ex parameter value (pA * pB * delta_omega^2). 
100          phi_ex = pA * pB * (dw / 1.e6)**2 
101   
102          # Convert phi_ex from ppm^2 to (rad/s)^2. 
103          phi_ex_scaled = phi_ex * frqs**2 
104   
105          # The R1rho spin-lock field strengths squared (in rad^2.s^-2). 
106          spin_lock_omega1_squared = (2. * pi * spin_lock_nu1)**2 
107   
108          # Return all values. 
109          return phi_ex_scaled, spin_lock_omega1_squared 
110   
111   
112 -    def test_m61_no_rex1(self): 
113          """Test the r1rho_m61() function for no exchange when dw = 0.0.""" 
114   
115          # Parameter reset. 
116          self.dw = 0.0 
117   
118          # Calculate and check the R1rho values. 
119          self.calc_r1rho() 
120   
121   
122 -    def test_m61_no_rex2(self): 
123          """Test the r1rho_m61() function for no exchange when pA = 1.0.""" 
124   
125          # Parameter reset. 
126          self.pA = 1.0 
127   
128          # Calculate and check the R1rho values. 
129          self.calc_r1rho() 
130   
131   
132 -    def test_m61_no_rex3(self): 
133          """Test the r1rho_m61() function for no exchange when kex = 0.0.""" 
134   
135          # Parameter reset. 
136          self.kex = 0.0 
137   
138          # Calculate and check the R1rho values. 
139          self.calc_r1rho() 
140   
141   
142 -    def test_m61_no_rex4(self): 
143          """Test the r1rho_m61() function for no exchange when dw = 0.0 and pA = 1.0.""" 
144   
145          # Parameter reset. 
146          self.pA = 1.0 
147          self.dw = 0.0 
148   
149          # Calculate and check the R1rho values. 
150          self.calc_r1rho() 
151   
152   
153 -    def test_m61_no_rex5(self): 
154          """Test the r1rho_m61() function for no exchange when dw = 0.0 and kex = 0.0.""" 
155   
156          # Parameter reset. 
157          self.dw = 0.0 
158          self.kex = 0.0 
159   
160          # Calculate and check the R1rho values. 
161          self.calc_r1rho() 
162   
163   
164 -    def test_m61_no_rex6(self): 
165          """Test the r1rho_m61() function for no exchange when pA = 1.0 and kex = 0.0.""" 
166   
167          # Parameter reset. 
168          self.pA = 1.0 
169          self.kex = 0.0 
170   
171          # Calculate and check the R1rho values. 
172          self.calc_r1rho() 
173   
174   
175 -    def test_m61_no_rex7(self): 
176          """Test the r1rho_m61() function for no exchange when dw = 0.0, pA = 1.0, and kex = 0.0.""" 
177   
178          # Parameter reset. 
179          self.dw = 0.0 
180          self.kex = 0.0 
181   
182          # Calculate and check the R1rho values. 
183          self.calc_r1rho() 
184   
185   
186 -    def test_m61_no_rex8(self): 
187          """Test the r1rho_m61() function for no exchange when kex = 1e20.""" 
188   
189          # Parameter reset. 
190          self.kex = 1e20 
191   
192          # Calculate and check the R2eff values. 
193          self.calc_r1rho() 
194