r23865 - /branches/disp_spin_speed/lib/dispersion/cr72.py -- June 12, 2014 - 12:13

Author: tlinnet
Date: Thu Jun 12 12:12:59 2014
New Revision: 23865

URL: http://svn.gna.org/viewcvs/relax?rev=23865&view=rev
Log:
Made the lib function of CR72 accept the R20A, R20B and dw of the original 
array.

This is for speed-up.

Task #7807 (https://gna.org/task/index.php?7807): Speed-up of dispersion 
models for Clustered analysis.

Modified:
    branches/disp_spin_speed/lib/dispersion/cr72.py

Modified: branches/disp_spin_speed/lib/dispersion/cr72.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/disp_spin_speed/lib/dispersion/cr72.py?rev=23865&r1=23864&r2=23865&view=diff
==============================================================================
--- branches/disp_spin_speed/lib/dispersion/cr72.py     (original)
+++ branches/disp_spin_speed/lib/dispersion/cr72.py     Thu Jun 12 12:12:59 
2014
@@ -98,7 +98,7 @@
 # Repetitive calculations (to speed up calculations).
 eta_scale = 2.0**(-3.0/2.0)
 
-def r2eff_CR72(r20a=None, r20b=None, pA=None, dw=None, kex=None, 
cpmg_frqs=None, back_calc=None, num_points=None):
+def r2eff_CR72(r20a=None, r20a_orig=None, r20b=None, r20b_orig=None, 
pA=None, dw=None, dw_orig=None, kex=None, cpmg_frqs=None, back_calc=None, 
num_points=None):
     """Calculate the R2eff values for the CR72 model.
 
     See the module docstring for details.
@@ -106,12 +106,18 @@
 
     @keyword r20a:          The R20 parameter value of state A (R2 with no 
exchange).
     @type r20a:             numpy float array of rank [NE][NS][[NM][NO][ND]
+    @keyword r20a_orig:     The R20 parameter value of state A (R2 with no 
exchange). This is only for faster checking of zero value, which result in no 
exchange.
+    @type r20a_orig:        numpy float array of rank-1
     @keyword r20b:          The R20 parameter value of state B (R2 with no 
exchange).
     @type r20b:             numpy float array of rank [NE][NS][[NM][NO][ND]
+    @keyword r20b_orig:     The R20 parameter value of state B (R2 with no 
exchange). This is only for faster checking of zero value, which result in no 
exchange.
+    @type r20b_orig:        numpy float array of rank-1
     @keyword pA:            The population of state A.
     @type pA:               float
     @keyword dw:            The chemical exchange difference between states 
A and B in rad/s.
     @type dw:               numpy array of rank [NE][NS][[NM][NO][ND]
+    @keyword dw_orig:       The chemical exchange difference between states 
A and B in ppm. This is only for faster checking of zero value, which result 
in no exchange.
+    @type dw_orig:          numpy float array of rank-1
     @keyword kex:           The kex parameter value (the exchange rate in 
rad/s).
     @type kex:              float
     @keyword cpmg_frqs:     The CPMG nu1 frequencies.
@@ -133,7 +139,7 @@
             return
 
     # Test if dw is zero. Wait for replacement, since this is spin specific.
-    if min(fabs(dw)) == 0.0:
+    if min(fabs(dw_orig)) == 0.0:
         t_dw_zero = True
         mask_dw_zero = masked_where(dw == 0.0, dw)
 
@@ -147,7 +153,7 @@
     k_AB = pB * kex
 
     # The Psi and zeta values.
-    if sum(r20a - r20b) != 0.0:
+    if sum(r20a_orig - r20b_orig) != 0.0:
         fact = r20a - r20b - k_BA + k_AB
         Psi = fact**2 - dw2 + 4.0*pA*pB*kex**2
         zeta = 2.0*dw * fact