r23724 - /branches/disp_spin_speed/lib/dispersion/cr72.py -- June 07, 2014 - 21:43

Author: tlinnet
Date: Sat Jun  7 21:43:21 2014
New Revision: 23724

URL: http://svn.gna.org/viewcvs/relax?rev=23724&view=rev
Log:
Temporary changed the lib/dispersion/cr72.py function to unsafe state.

This change turns-off all the safety measures, since they have to be 
re-implemented
for higher dimensional structures.

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=23724&r1=23723&r2=23724&view=diff
==============================================================================
--- branches/disp_spin_speed/lib/dispersion/cr72.py     (original)
+++ branches/disp_spin_speed/lib/dispersion/cr72.py     Sat Jun  7 21:43:21 
2014
@@ -92,6 +92,7 @@
 """
 
 # Python module imports.
+import numpy as np
 from numpy import arccosh, array, cos, cosh, isfinite, min, max, sqrt, sum
 
 # Repetitive calculations (to speed up calculations).
@@ -122,9 +123,9 @@
     """
 
     # Catch parameter values that will result in no exchange, returning flat 
R2eff = R20 lines (when kex = 0.0, k_AB = 0.0).
-    if dw == 0.0 or pA == 1.0 or kex == 0.0:
-        back_calc[:] = array([r20a]*num_points)
-        return
+    #if dw == 0.0 or pA == 1.0 or kex == 0.0:
+    #    back_calc[:] = array([r20a]*num_points)
+    #    return
 
     # The B population.
     pB = 1.0 - pA
@@ -136,7 +137,7 @@
     k_AB = pB * kex
 
     # The Psi and zeta values.
-    if r20a != r20b:
+    if not np.allclose(r20a, r20b):
         fact = r20a - r20b - k_BA + k_AB
         Psi = fact**2 - dw2 + 4.0*pA*pB*kex**2
         zeta = 2.0*dw * fact
@@ -158,22 +159,22 @@
 
     # Catch math domain error of cosh(val > 710).
     # This is when etapos > 710.
-    if max(etapos) > 700:
-        back_calc[:] = array([r20a]*num_points)
-        return
+    #if max(etapos) > 700:
+    #    back_calc[:] = array([r20a]*num_points)
+    #    return
 
     # The arccosh argument - catch invalid values.
     fact = Dpos * cosh(etapos) - Dneg * cos(etaneg)
-    if min(fact) < 1.0:
-        back_calc[:] = array([r20_kex]*num_points)
-        return
+    #if min(fact) < 1.0:
+    #    back_calc[:] = array([r20_kex]*num_points)
+    #    return
 
     # Calculate R2eff.
     R2eff = r20_kex - cpmg_frqs * arccosh( fact )
 
     # Catch errors, taking a sum over array is the fastest way to check for
     # +/- inf (infinity) and nan (not a number).
-    if not isfinite(sum(R2eff)):
-        R2eff = array([1e100]*num_points)
+    #if not isfinite(sum(R2eff)):
+    #    R2eff = array([1e100]*num_points)
 
     back_calc[:] = R2eff