r18582 - /trunk/generic_fns/structure/main.py -- March 01, 2013 - 14:05

Author: bugman
Date: Fri Mar  1 14:05:26 2013
New Revision: 18582

URL: http://svn.gna.org/viewcvs/relax?rev=18582&view=rev
Log:
The structure.find_pivot user function now accepts the func_tol argument.

This is used to terminate the simplex optimisation when this function 
tolerance value is reached.


Modified:
    trunk/generic_fns/structure/main.py

Modified: trunk/generic_fns/structure/main.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/generic_fns/structure/main.py?rev=18582&r1=18581&r2=18582&view=diff
==============================================================================
--- trunk/generic_fns/structure/main.py (original)
+++ trunk/generic_fns/structure/main.py Fri Mar  1 14:05:26 2013
@@ -206,7 +206,7 @@
             cdp.structure.displacements._calculate(model_from=model_from[i], 
model_to=model_to[j], coord_from=array(coord_from), coord_to=array(coord_to), 
centroid=centroid)
 
 
-def find_pivot(models=None, atom_id=None, init_pos=None):
+def find_pivot(models=None, atom_id=None, init_pos=None, func_tol=1e-5):
     """Superimpose a set of structural models.
 
     @keyword models:    The list of models to use.  If set to None, then all 
models will be used.
@@ -215,6 +215,8 @@
     @type atom_id:      str or None
     @keyword init_pos:  The starting pivot position for the pivot point 
optimisation.
     @type init_pos:     list of float or numpy rank-1, 3D array
+    @keyword func_tol:  The function tolerance which, when reached, 
terminates optimisation.  Setting this to None turns of the check.
+    @type func_tol:     None or float
     """
 
     # Test if the current data pipe exists.
@@ -245,7 +247,7 @@
 
     # The target function.
     finder = Pivot_finder(models, coord)
-    results = generic_minimise(func=finder.func, x0=init_pos, 
min_algor='simplex', print_flag=1)
+    results = generic_minimise(func=finder.func, x0=init_pos, 
min_algor='simplex', func_tol=func_tol, print_flag=2)
 
     # No result.
     if results == None: