r19977 - in /branches/relax_disp/lib/dispersion: cr72.py lm63.py m61.py m61b.py -- June 08, 2013 - 23:51

Author: bugman
Date: Sat Jun  8 23:51:26 2013
New Revision: 19977

URL: http://svn.gna.org/viewcvs/relax?rev=19977&view=rev
Log:
Big speeds ups of the lib.dispersion modules.

Many replicated calculations have been shifted outside of the dispersion 
point loop, as these only
need to be calculated once per function call.  Some if statements have 
consequently been simplified.


Modified:
    branches/relax_disp/lib/dispersion/cr72.py
    branches/relax_disp/lib/dispersion/lm63.py
    branches/relax_disp/lib/dispersion/m61.py
    branches/relax_disp/lib/dispersion/m61b.py

Modified: branches/relax_disp/lib/dispersion/cr72.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/relax_disp/lib/dispersion/cr72.py?rev=19977&r1=19976&r2=19977&view=diff
==============================================================================
--- branches/relax_disp/lib/dispersion/cr72.py (original)
+++ branches/relax_disp/lib/dispersion/cr72.py Sat Jun  8 23:51:26 2013
@@ -86,6 +86,7 @@
 
     # Repetitive calculations (to speed up calculations).
     dw2 = dw**2
+    r20_kex = r20 + 0.5*kex
 
     # The Psi value.
     Psi = kex**2 - dw2
@@ -119,9 +120,9 @@
 
         # Part of the equation (catch values < 1 to prevent math domain 
errors).
         part = Dpos * cosh(etapos) - Dneg * cos(etaneg)
-        if part < 1:
+        if part < 1.0:
             back_calc[i] = 1e100
             continue
 
         # The full formula.
-        back_calc[i] = r20 + 0.5*kex - cpmg_frqs[i] * acosh(part)
+        back_calc[i] = r20_kex - cpmg_frqs[i] * acosh(part)

Modified: branches/relax_disp/lib/dispersion/lm63.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/relax_disp/lib/dispersion/lm63.py?rev=19977&r1=19976&r2=19977&view=diff
==============================================================================
--- branches/relax_disp/lib/dispersion/lm63.py (original)
+++ branches/relax_disp/lib/dispersion/lm63.py Sat Jun  8 23:51:26 2013
@@ -64,6 +64,10 @@
     @type num_poinst:       int
     """
 
+    # Repetitive calculations (to speed up calculations).
+    rex = phi_ex / kex
+    kex_4 = 4.0 / kex
+
     # Loop over the time points, back calculating the R2eff values.
     for i in range(num_points):
         # Catch zeros.
@@ -76,4 +80,4 @@
 
         # The full formula.
         else:
-            back_calc[i] = r20 + phi_ex / kex * (1.0 - (4.0 * cpmg_frqs[i] / 
kex) * tanh(kex / (4 * cpmg_frqs[i])))
+            back_calc[i] = r20 + rex * (1.0 - kex_4 * cpmg_frqs[i] * 
tanh(kex / (4.0 * cpmg_frqs[i])))

Modified: branches/relax_disp/lib/dispersion/m61.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/relax_disp/lib/dispersion/m61.py?rev=19977&r1=19976&r2=19977&view=diff
==============================================================================
--- branches/relax_disp/lib/dispersion/m61.py (original)
+++ branches/relax_disp/lib/dispersion/m61.py Sat Jun  8 23:51:26 2013
@@ -66,15 +66,21 @@
     @type num_poinst:           int
     """
 
+    # Repetitive calculations (to speed up calculations).
+    kex2 = kex**2
+
+    # The numerator.
+    numer = sin(theta)**2 * phi_ex * kex
+
     # Loop over the dispersion points, back calculating the R1rho values.
     for i in range(num_points):
         # Catch zeros (to avoid pointless mathematical operations).
-        if phi_ex == 0.0 or kex == 0.0:
+        if numer == 0.0:
             back_calc[i] = r1rho_prime
             continue
 
         # Denominator.
-        denom = kex**2 + (2.0*pi*spin_lock_fields[i])**2
+        denom = kex2 + (2.0*pi*spin_lock_fields[i])**2
 
         # Avoid divide by zero.
         if denom == 0.0:
@@ -82,4 +88,4 @@
             continue
 
         # R1rho calculation.
-        back_calc[i] = r1rho_prime + sin(theta)**2 * phi_ex * kex / denom
+        back_calc[i] = r1rho_prime + numer / denom

Modified: branches/relax_disp/lib/dispersion/m61b.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/relax_disp/lib/dispersion/m61b.py?rev=19977&r1=19976&r2=19977&view=diff
==============================================================================
--- branches/relax_disp/lib/dispersion/m61b.py (original)
+++ branches/relax_disp/lib/dispersion/m61b.py Sat Jun  8 23:51:26 2013
@@ -62,18 +62,26 @@
     @type num_poinst:           int
     """
 
+    # The B population.
+    pB = 1.0 - pA
+
+    # Repetitive calculations (to speed up calculations).
+    pA2dw2 = pA**2 * delta_omega**2
+    kex2 = kex**2
+    kex2_pA2dw2 = kex2 + pA2dw2
+
+    # The numerator.
+    numer = pA2dw2 * pB * kex
+
     # Loop over the dispersion points, back calculating the R1rho values.
     for i in range(num_points):
         # Catch zeros (to avoid pointless mathematical operations).
-        if pA == 0.0 or delta_omega == 0.0 or kex == 0.0:
+        if numer == 0.0:
             back_calc[i] = r1rho_prime
             continue
 
-        # Replicated calculation.
-        pA2dw2 = pA**2 * delta_omega**2
-
         # Denominator.
-        denom = kex**2 + pA2dw2 + (2.0*pi*spin_lock_fields[i])**2
+        denom = kex2_pA2dw2 + (2.0*pi*spin_lock_fields[i])**2
 
         # Avoid divide by zero.
         if denom == 0.0:
@@ -81,4 +89,4 @@
             continue
 
         # R1rho calculation.
-        back_calc[i] = r1rho_prime + pA2dw2 * pB * kex / denom
+        back_calc[i] = r1rho_prime + numer / denom