Author: bugman
Date: Sun Apr 13 16:17:09 2008
New Revision: 5622
URL: http://svn.gna.org/viewcvs/relax?rev=5622&view=rev
Log:
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:
1.3/maths_fns/ri.py
Modified: 1.3/maths_fns/ri.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/maths_fns/ri.py?rev=5622&r1=5621&r2=5622&view=diff
==============================================================================
--- 1.3/maths_fns/ri.py (original)
+++ 1.3/maths_fns/ri.py Sun Apr 13 16:17:09 2008
@@ -39,7 +39,9 @@
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])
@@ -53,7 +55,9 @@
# 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])
@@ -67,7 +71,9 @@
# 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])
r5622 - /1.3/maths_fns/ri.py