Author: bugman
Date: Wed Jan 2 12:22:57 2008
New Revision: 4243
URL: http://svn.gna.org/viewcvs/relax?rev=4243&view=rev
Log:
Implemented the generic_fns.minimise.reset_min_stats() function using the new
relax design.
This was copied from the old reset_min_stats() class method but has had a few
significant changes
made to it. Now both the sequence specific and global min stats are reset
all together by one call
to the function.
Modified:
1.3/generic_fns/minimise.py
1.3/generic_fns/value.py
Modified: 1.3/generic_fns/minimise.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/minimise.py?rev=4243&r1=4242&r2=4243&view=diff
==============================================================================
--- 1.3/generic_fns/minimise.py (original)
+++ 1.3/generic_fns/minimise.py Wed Jan 2 12:22:57 2008
@@ -1,6 +1,6 @@
###############################################################################
#
#
-# Copyright (C) 2003-2005, 2007 Edward d'Auvergne
#
+# Copyright (C) 2003-2005, 2007-2008 Edward d'Auvergne
#
#
#
# This file is part of the program relax.
#
#
#
@@ -25,12 +25,80 @@
from re import search
# relax module imports.
-from data import Data as elax_data_store
+from data import Data as relax_data_store
+from selection import spin_loop
#from processes import RelaxPopen3
from relax_errors import RelaxError, RelaxNoPipeError
from thread_classes import RelaxParentThread, RelaxThread
+def reset_min_stats(data_pipe=None, index=None):
+ """Function for resetting the minimisation statistics."""
+
+ # The data pipe.
+ if data_pipe == None:
+ data_pipe = relax_data_store.current_pipe
+
+ # Alias the current data pipe.
+ cdp = relax_data_store[data_pipe]
+
+
+ # Global minimisation statistics.
+ #################################
+
+ # Chi-squared.
+ if hasattr(cdp, 'chi2'):
+ cdp.chi2 = None
+
+ # Iteration count.
+ if hasattr(cdp, 'iter'):
+ cdp.iter = None
+
+ # Function count.
+ if hasattr(cdp, 'f_count'):
+ cdp.f_count = None
+
+ # Gradient count.
+ if hasattr(cdp, 'g_count'):
+ cdp.g_count = None
+
+ # Hessian count.
+ if hasattr(cdp, 'h_count'):
+ cdp.h_count = None
+
+ # Warning.
+ if hasattr(cdp, 'warning'):
+ cdp.warning = None
+
+
+ # Sequence specific minimisation statistics.
+ ############################################
+
+ # Loop over all spins.
+ for spin in spin_loop():
+ # Chi-squared.
+ if hasattr(spin, 'chi2'):
+ spin.chi2 = None
+
+ # Iteration count.
+ if hasattr(spin, 'iter'):
+ spin.iter = None
+
+ # Function count.
+ if hasattr(spin, 'f_count'):
+ spin.f_count = None
+
+ # Gradient count.
+ if hasattr(spin, 'g_count'):
+ spin.g_count = None
+
+ # Hessian count.
+ if hasattr(spin, 'h_count'):
+ spin.h_count = None
+
+ # Warning.
+ if hasattr(spin, 'warning'):
+ spin.warning = None
@@ -143,65 +211,6 @@
# Standard minimisation.
else:
minimise(run=run, min_algor=min_algor, min_options=min_options,
func_tol=func_tol, grad_tol=grad_tol, max_iterations=max_iterations,
constraints=constraints, scaling=scaling, print_flag=print_flag)
-
-
- def reset_min_stats(self, run, index=None):
- """Function for resetting the minimisation statistics."""
-
- # Arguments.
- self.run = run
-
- # Global minimisation statistics.
- if index == None:
- # Chi-squared.
- if hasattr(relax_data_store, 'chi2') and
relax_data_store.chi2.has_key(self.run):
- relax_data_store.chi2[self.run] = None
-
- # Iteration count.
- if hasattr(relax_data_store, 'iter') and
relax_data_store.iter.has_key(self.run):
- relax_data_store.iter[self.run] = None
-
- # Function count.
- if hasattr(relax_data_store, 'f_count') and
relax_data_store.f_count.has_key(self.run):
- relax_data_store.f_count[self.run] = None
-
- # Gradient count.
- if hasattr(relax_data_store, 'g_count') and
relax_data_store.g_count.has_key(self.run):
- relax_data_store.g_count[self.run] = None
-
- # Hessian count.
- if hasattr(relax_data_store, 'h_count') and
relax_data_store.h_count.has_key(self.run):
- relax_data_store.h_count[self.run] = None
-
- # Warning.
- if hasattr(relax_data_store, 'warning') and
relax_data_store.warning.has_key(self.run):
- relax_data_store.warning[self.run] = None
-
- # Sequence specific minimisation statistics.
- else:
- # Chi-squared.
- if hasattr(relax_data_store.res[self.run][index], 'chi2'):
- relax_data_store.res[self.run][index].chi2 = None
-
- # Iteration count.
- if hasattr(relax_data_store.res[self.run][index], 'iter'):
- relax_data_store.res[self.run][index].iter = None
-
- # Function count.
- if hasattr(relax_data_store.res[self.run][index], 'f_count'):
- relax_data_store.res[self.run][index].f_count = None
-
- # Gradient count.
- if hasattr(relax_data_store.res[self.run][index], 'g_count'):
- relax_data_store.res[self.run][index].g_count = None
-
- # Hessian count.
- if hasattr(relax_data_store.res[self.run][index], 'h_count'):
- relax_data_store.res[self.run][index].h_count = None
-
- # Warning.
- if hasattr(relax_data_store.res[self.run][index], 'warning'):
- relax_data_store.res[self.run][index].warning = None
def return_conversion_factor(self, stat_type):
Modified: 1.3/generic_fns/value.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/value.py?rev=4243&r1=4242&r2=4243&view=diff
==============================================================================
--- 1.3/generic_fns/value.py (original)
+++ 1.3/generic_fns/value.py Wed Jan 2 12:22:57 2008
@@ -288,18 +288,8 @@
set(run=run, value=spin_values[j], error=None,
param=spin_params[j], index=i)
- # Reset the minimisation statistics.
- ####################################
-
- # Reset the global minimisation statistics.
- reset_min_stats(run)
-
- # Reset the sequence specific minimisation statistics.
- if relax_data_store.res.has_key(run):
- for i in xrange(len(relax_data_store.res[run])):
- reset_min_stats(run, i)
-
-
+ # Reset all minimisation statistics.
+ reset_min_stats()
r4243 - in /1.3/generic_fns: minimise.py value.py