r21870 - in /trunk/lib/dispersion: ns_r1rho_2site.py tp02.py -- December 08, 2013 - 19:48

Author: bugman
Date: Sun Dec  8 19:47:59 2013
New Revision: 21870

URL: http://svn.gna.org/viewcvs/relax?rev=21870&view=rev
Log:
Speed up of the 'TP02' and 'NS R1rho 2-site' dispersion models.

Repetitive calculations have been minimised.


Modified:
    trunk/lib/dispersion/ns_r1rho_2site.py
    trunk/lib/dispersion/tp02.py

Modified: trunk/lib/dispersion/ns_r1rho_2site.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/lib/dispersion/ns_r1rho_2site.py?rev=21870&r1=21869&r2=21870&view=diff
==============================================================================
--- trunk/lib/dispersion/ns_r1rho_2site.py (original)
+++ trunk/lib/dispersion/ns_r1rho_2site.py Sun Dec  8 19:47:59 2013
@@ -81,13 +81,11 @@
     # Repetitive calculations (to speed up calculations).
     Wa = omega                  # Larmor frequency [s^-1].
     Wb = omega + dw             # Larmor frequency [s^-1].
+    dA = Wa - offset            # Offset of spin-lock from A.
+    dB = Wb - offset            # Offset of spin-lock from B.
 
     # Loop over the time points, back calculating the R2eff values.
     for i in range(num_points):
-        Wsl = offset                        # Larmor frequency of spin lock 
[s^-1].
-        dA = Wa - Wsl                       # Offset of spin-lock from A.
-        dB = Wb - Wsl                       # Offset of spin-lock from B.
-
         # The matrix R that contains all the contributions to the evolution, 
i.e. relaxation, exchange and chemical shift evolution.
         R = rr1rho_3d(R1=r1, Rinf=r1rho_prime, pA=pA, pB=pB, wA=dA, wB=dB, 
w1=spin_lock_fields[i], k_AB=k_AB, k_BA=k_BA)
 

Modified: trunk/lib/dispersion/tp02.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/lib/dispersion/tp02.py?rev=21870&r1=21869&r2=21870&view=diff
==============================================================================
--- trunk/lib/dispersion/tp02.py (original)
+++ trunk/lib/dispersion/tp02.py Sun Dec  8 19:47:59 2013
@@ -72,6 +72,13 @@
     Wa = omega                  # Larmor frequency [s^-1].
     Wb = omega + dw             # Larmor frequency [s^-1].
     kex2 = kex**2
+    W = pA*Wa + pB*Wb           # Pop-averaged Larmor frequency [s^-1].
+    da = Wa - offset            # Offset of spin-lock from A.
+    db = Wb - offset            # Offset of spin-lock from B.
+    d = W - offset              # Offset of spin-lock from pop-average.
+    da2 = da**2
+    db2 = db**2
+    d2 = d**2
 
     # The numerator.
     numer = pA * pB * dw**2 * kex
@@ -79,13 +86,9 @@
     # Loop over the dispersion points, back calculating the R1rho values.
     for i in range(num_points):
         # We assume that A resonates at 0 [s^-1], without loss of generality.
-        W = pA*Wa + pB*Wb                           # Pop-averaged Larmor 
frequency [s^-1].
-        da = Wa - offset                            # Offset of spin-lock 
from A.
-        db = Wb - offset                            # Offset of spin-lock 
from B.
-        d = W - offset                              # Offset of spin-lock 
from pop-average.
-        waeff2 = spin_lock_fields2[i] + da**2       # Effective field at A.
-        wbeff2 = spin_lock_fields2[i] + db**2       # Effective field at B.
-        weff2 = spin_lock_fields2[i] + d**2         # Effective field at 
pop-average.
+        waeff2 = spin_lock_fields2[i] + da2       # Effective field at A.
+        wbeff2 = spin_lock_fields2[i] + db2       # Effective field at B.
+        weff2 = spin_lock_fields2[i] + d2         # Effective field at 
pop-average.
 
         # The rotating frame flip angle.
         theta = atan(spin_lock_fields[i] / d)