r5624 - in /1.2: ./ maths_fns/ri.py -- April 13, 2008 - 16:18

Author: bugman
Date: Sun Apr 13 16:18:53 2008
New Revision: 5624

URL: http://svn.gna.org/viewcvs/relax?rev=5624&view=rev
Log:
Merged revisions 5622 via svnmerge from 
svn+ssh://bugman@xxxxxxxxxxx/svn/relax/1.3

........
  r5622 | bugman | 2008-04-13 16:17:09 +0200 (Sun, 13 Apr 2008) | 7 lines
  
  Bug fix for optimisation when order parameters of exactly zero are 
encountered.
  
  The steady-state NOE value, gradient, and Hessian is properly calculated 
when an order parameter of
  0.0 is encountered.  The 0.0/0.0 is avoided and instead the value, 
gradient, and Hessian components
  of 1.0, 0.0, and 0.0 respectively are set.
........

Modified:
    1.2/   (props changed)
    1.2/maths_fns/ri.py

Propchange: 1.2/
------------------------------------------------------------------------------
--- svnmerge-integrated (original)
+++ svnmerge-integrated Sun Apr 13 16:18:53 2008
@@ -1,1 +1,1 @@
-/1.3:1-2505,2941,2947,2950,2974,2976,2979,2984,2988,3076,3083-3084,3087,3117,3299,3309,3312,3314,3318,3345,3372,4145,4473,4476,4939,5117,5255,5396-5398,5462-5465,5611-5612
+/1.3:1-2505,2941,2947,2950,2974,2976,2979,2984,2988,3076,3083-3084,3087,3117,3299,3309,3312,3314,3318,3345,3372,4145,4473,4476,4939,5117,5255,5396-5398,5462-5465,5611-5612,5622

Modified: 1.2/maths_fns/ri.py
URL: 
http://svn.gna.org/viewcvs/relax/1.2/maths_fns/ri.py?rev=5624&r1=5623&r2=5624&view=diff
==============================================================================
--- 1.2/maths_fns/ri.py (original)
+++ 1.2/maths_fns/ri.py Sun Apr 13 16:18:53 2008
@@ -38,7 +38,9 @@
     data.r1[i] = get_r1[i](data, i, frq_num, params)
 
     # Calculate the NOE.
-    if data.r1[i] == 0.0:
+    if data.r1[i] == 0.0 and data.ri_prime[i] == 0.0:
+        data.ri[i] = 1.0
+    elif data.r1[i] == 0.0:
         data.ri[i] = 1e99
     else:
         data.ri[i] = 1.0 + data.g_ratio*(data.ri_prime[i] / data.r1[i])
@@ -52,7 +54,9 @@
 
     # Calculate the NOE derivative.
     data.dr1[j, i] = get_dr1[i](data, i, frq_num, params, j)
-    if data.r1[i] == 0.0:
+    if data.r1[i] == 0.0 and data.ri_prime[i] == 0.0:
+        data.dri[j, i] = 0.0
+    elif data.r1[i] == 0.0:
         data.dri[j, i] = 1e99
     else:
         data.dri[j, i] = data.g_ratio * (1.0 / data.r1[i]**2) * (data.r1[i] 
* data.dri_prime[j, i] - data.ri_prime[i] * data.dr1[j, i])
@@ -66,7 +70,9 @@
 
     # Calculate the NOE second derivative.
     data.d2r1[j, k, i] = get_d2r1[i](data, i, frq_num, params, j, k)
-    if data.r1[i] == 0.0:
+    if data.r1[i] == 0.0 and data.ri_prime[i] == 0.0:
+        data.d2ri[j, k, i] = 0.0
+    elif data.r1[i] == 0.0:
         data.d2ri[j, k, i] = 1e99
     else:
         a = data.ri_prime[i] * (2.0 * data.dr1[j, i] * data.dr1[k, i] - 
data.r1[i] * data.d2r1[j, k, i])