r12263 - /1.3/test_suite/shared_data/model_free/back_calc.py -- January 12, 2011 - 18:49

Author: bugman
Date: Wed Jan 12 18:49:18 2011
New Revision: 12263

URL: http://svn.gna.org/viewcvs/relax?rev=12263&view=rev
Log:
Chemical exchange relaxation is now handled properly in the relaxation_data() 
function.

The back-calculated relaxation data is now correct for model-free models with 
Rex.


Modified:
    1.3/test_suite/shared_data/model_free/back_calc.py

Modified: 1.3/test_suite/shared_data/model_free/back_calc.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/model_free/back_calc.py?rev=12263&r1=12262&r2=12263&view=diff
==============================================================================
--- 1.3/test_suite/shared_data/model_free/back_calc.py (original)
+++ 1.3/test_suite/shared_data/model_free/back_calc.py Wed Jan 12 18:49:18 
2011
@@ -68,7 +68,7 @@
     return 0.25 * (mu0 / (4.0*pi))**2 * (gX * g1H * h_bar)**2 / r**6
 
 
-def relaxation_data(J, frq=None, heteronuc='15N', r=1.02e-10, csa=-172e-6, 
Rex=0.0):
+def relaxation_data(J, frq=None, heteronuc='15N', rex=0.0, r=1.02e-10, 
csa=-172e-6):
     """Calculate the R1, R2, and NOE values for the given spectral density 
values.
 
     @param J:           The spectral density values.  The first dimension of 
this 2D array are the different proton frequencies.  The second dimension is 
the 5 frequencies.
@@ -77,10 +77,10 @@
     @type frq:          numpy rank-1 array
     @keyword heteronuc: The heteronucleus type, i.e. 15N, 13C, etc.
     @type heteronuc:    str
+    @keyword rex:       The chemical exchange factor.
+    @type rex:          float
     @keyword r:         The heteronucleus-proton bond length in meters.
     @type r:            float
-    @keyword Rex:       The chemical exchange relaxation value.
-    @type Rex:          float
     @keyword csa:       The chemical shift anisotropy (unitless).
     @type csa:          float
     @return:            The R1, R2, and NOE relaxation values at all 
spectrometer frequencies.  The first dimension are the different spectrometer 
frequencies.  The second dimension is the R1, R2, and NOE.
@@ -112,7 +112,7 @@
         Ri[i, 0] = Ri_prime[i, 0] = d * (3.0*J[i, 1] + J[i, 2] + 6.0*J[i, 
4])  +  c * J[i, 1]
 
         # The R2.
-        Ri[i, 1] = Ri_prime[i, 1] = 0.5 * d * (4.0*J[i, 0] + 3.0*J[i, 1] + 
J[i, 2] + 6.0*J[i, 3] + 6.0*J[i, 4])  +  c/6.0 * (4.0*J[i, 0] + 3.0*J[i, 1])  
+  Rex
+        Ri[i, 1] = Ri_prime[i, 1] = 0.5 * d * (4.0*J[i, 0] + 3.0*J[i, 1] + 
J[i, 2] + 6.0*J[i, 3] + 6.0*J[i, 4])  +  c/6.0 * (4.0*J[i, 0] + 3.0*J[i, 1])  
+  rex * (2.0 * pi * omega[3])**2
 
         # The sigma NOE.
         Ri_prime[i, 2] = d * (6.0*J[i, 4] - J[i, 2])
@@ -172,6 +172,8 @@
     @type S2:           float
     @keyword te:        The effective internal correlation time.
     @type te:           float
+    @keyword rex:       The chemical exchange factor.
+    @type rex:          float
     @keyword heteronuc: The heteronucleus type, i.e. 15N, 13C, etc.
     @type heteronuc:    str
     @return:            The spectral density values.  The first dimension of 
this 2D array are the different proton frequencies.  The second dimension is 
the 5 frequencies.