Source Code for Module test_suite.unit_tests._lib._dispersion.test_mp05

  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 arctan2, array, cos, float64, int16, pi, sin, zeros 
 25  from unittest import TestCase 
 26   
 27  # relax module imports. 
 28  from lib.dispersion.mp05 import r1rho_MP05 
 29   
 30   
 31 -class Test_mp05(TestCase): 
 32      """Unit tests for the lib.dispersion.mp05 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 = 5.0 
 39          # The chemical shifts in rad/s.  This is only used for off-resonance R1rho models. 
 40          self.omega = -35670.44192 
 41          # The structure of spin-lock or hard pulse offsets in rad/s. 
 42          self.offset = -35040.3526693 
 43   
 44          # Population of ground state. 
 45          self.pA = 0.95 
 46          # The chemical exchange difference between states A and B in ppm. 
 47          self.dw = 0.5 
 48          self.kex = 1000.0 
 49          # The R1 relaxation rates. 
 50          self.r1 = 1.0 
 51          # The spin-lock field strengths in Hertz. 
 52          self.spin_lock_nu1 = array([ 1000., 1500., 2000., 2500., 3000., 3500., 4000., 4500., 5000., 5500., 6000.]) 
 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          pB, dw_frq, spin_lock_omega1, 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 = r1rho_MP05(r1rho_prime=self.r1rho_prime, omega=self.omega, offset=self.offset, pA=self.pA, pB=pB, dw=dw_frq, kex=self.kex, R1=self.r1, spin_lock_fields=spin_lock_omega1, spin_lock_fields2=spin_lock_omega1_squared, back_calc=self.R1rho, num_points=self.num_points) 
 70   
 71          # Compare to function value. 
 72          # Larmor frequency [s^-1]. 
 73          Wa = self.omega 
 74   
 75          # Larmor frequency [s^-1]. 
 76          Wb = self.omega + dw_frq 
 77   
 78          # Pop-averaged Larmor frequency [s^-1]. 
 79          W = self.pA * Wa + pB * Wb 
 80   
 81          # Offset of spin-lock from pop-average. 
 82          d = W - self.offset 
 83   
 84          # The rotating frame flip angle. 
 85          theta = arctan2(spin_lock_omega1, d) 
 86          r1rho_no_rex = self.r1 * cos(theta)**2 + self.r1rho_prime * sin(theta)**2 
 87   
 88          # Check all R1rho values. 
 89          for i in range(self.num_points): 
 90              self.assertAlmostEqual(self.R1rho[i], r1rho_no_rex[i]) 
 91   
 92   
 93 -    def param_conversion(self, pA=None, dw=None, sfrq=None, spin_lock_nu1=None): 
 94          """Convert the parameters. 
 95   
 96          @keyword pA:            The population of state A. 
 97          @type pA:               float 
 98          @keyword dw:            The chemical exchange difference between states A and B in ppm. 
 99          @type dw:               float 
100          @keyword sfrq:          The spin Larmor frequencies in Hz. 
101          @type sfrq:             float 
102          @keyword spin_lock_nu1: The spin-lock field strengths in Hertz. 
103          @type spin_lock_nu1:    float 
104          @return:                The parameters {pB, dw_frq, spin_lock_omega1, spin_lock_omega1_squared}. 
105          @rtype:                 tuple of float 
106          """ 
107   
108          # Calculate pB. 
109          pB = 1.0 - pA 
110   
111          # Calculate spin Larmor frequencies in 2pi. 
112          frqs = sfrq * 2 * pi 
113   
114          # Convert dw from ppm to rad/s. 
115          dw_frq = dw * frqs / 1.e6 
116   
117          # The R1rho spin-lock field strengths (in rad.s-1). 
118          spin_lock_omega1 = (2. * pi * spin_lock_nu1) 
119   
120          # The R1rho spin-lock field strengths squared (in rad^2.s^-2). 
121          spin_lock_omega1_squared = spin_lock_omega1**2 
122   
123          # Return all values. 
124          return pB, dw_frq, spin_lock_omega1, spin_lock_omega1_squared 
125   
126   
127 -    def test_mp05_no_rex1(self): 
128          """Test the r1rho_mp05() function for no exchange when dw = 0.0.""" 
129   
130          # Parameter reset. 
131          self.dw = 0.0 
132   
133          # Calculate and check the R1rho values. 
134          self.calc_r1rho() 
135   
136   
137 -    def test_mp05_no_rex2(self): 
138          """Test the r1rho_mp05() function for no exchange when pA = 1.0.""" 
139   
140          # Parameter reset. 
141          self.pA = 1.0 
142   
143          # Calculate and check the R1rho values. 
144          self.calc_r1rho() 
145   
146   
147 -    def test_mp05_no_rex3(self): 
148          """Test the r1rho_mp05() function for no exchange when kex = 0.0.""" 
149   
150          # Parameter reset. 
151          self.kex = 0.0 
152   
153          # Calculate and check the R1rho values. 
154          self.calc_r1rho() 
155   
156   
157 -    def test_mp05_no_rex4(self): 
158          """Test the r1rho_mp05() function for no exchange when dw = 0.0 and pA = 1.0.""" 
159   
160          # Parameter reset. 
161          self.pA = 1.0 
162          self.dw = 0.0 
163   
164          # Calculate and check the R1rho values. 
165          self.calc_r1rho() 
166   
167   
168 -    def test_mp05_no_rex5(self): 
169          """Test the r1rho_mp05() function for no exchange when dw = 0.0 and kex = 0.0.""" 
170   
171          # Parameter reset. 
172          self.dw = 0.0 
173          self.kex = 0.0 
174   
175          # Calculate and check the R1rho values. 
176          self.calc_r1rho() 
177   
178   
179 -    def test_mp05_no_rex6(self): 
180          """Test the r1rho_mp05() function for no exchange when pA = 1.0 and kex = 0.0.""" 
181   
182          # Parameter reset. 
183          self.pA = 1.0 
184          self.kex = 0.0 
185   
186          # Calculate and check the R1rho values. 
187          self.calc_r1rho() 
188   
189   
190 -    def test_mp05_no_rex7(self): 
191          """Test the r1rho_mp05() function for no exchange when dw = 0.0, pA = 1.0, and kex = 0.0.""" 
192   
193          # Parameter reset. 
194          self.dw = 0.0 
195          self.kex = 0.0 
196   
197          # Calculate and check the R1rho values. 
198          self.calc_r1rho() 
199   
200   
201 -    def test_mp05_no_rex8(self): 
202          """Test the r1rho_mp05() function for no exchange when kex = 1e20.""" 
203   
204          # Parameter reset. 
205          self.kex = 1e20 
206   
207          # Calculate and check the R2eff values. 
208          self.calc_r1rho() 
209