Author: bugman
Date: Sat Nov 4 08:08:14 2006
New Revision: 2739
URL: http://svn.gna.org/viewcvs/relax?rev=2739&view=rev
Log:
Ported r2738 from the 1.2 line.
The command used was:
svn merge -r2737:2738 svn+ssh://bugman@xxxxxxxxxxx/svn/relax/1.2
This fixes the massively important bug #7616
(https://gna.org/bugs/index.php?7616) which is the
failure of the model selection between the global diffusion models when the
local tm models are
included.
Modified:
1.3/dx/isosurface_3D.py
1.3/generic_fns/model_selection.py
1.3/specific_fns/hybrid.py
1.3/specific_fns/model_free.py
Modified: 1.3/dx/isosurface_3D.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/dx/isosurface_3D.py?rev=2739&r1=2738&r2=2739&view=diff
==============================================================================
--- 1.3/dx/isosurface_3D.py (original)
+++ 1.3/dx/isosurface_3D.py Sat Nov 4 08:08:14 2006
@@ -104,7 +104,7 @@
self.calculate(run=self.run, res_num=self.res_num,
print_flag=0)
# Get the minimisation statistics for the model.
- k, n, chi2 = self.model_stats(run=self.run,
instance=self.index, min_instances=1)
+ k, n, chi2 = self.model_stats(run=self.run,
instance=self.index)
# Set maximum value to 1e20 to stop the OpenDX server
connection from breaking.
if chi2 > 1e20:
Modified: 1.3/generic_fns/model_selection.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/model_selection.py?rev=2739&r1=2738&r2=2739&view=diff
==============================================================================
--- 1.3/generic_fns/model_selection.py (original)
+++ 1.3/generic_fns/model_selection.py Sat Nov 4 08:08:14 2006
@@ -207,8 +207,14 @@
if self.skip_function[run](run=run, instance=i,
min_instances=self.min_instances, num_instances=self.num_instances[j]):
continue
+ # Global stats.
+ if self.num_instances[j] > self.min_instances or
self.num_instances[j] == 1:
+ global_stats = 1
+ else:
+ global_stats = 0
+
# Get the model statistics.
- k, n, chi2 = self.model_statistics[run](run=run,
instance=i, min_instances=self.min_instances)
+ k, n, chi2 = self.model_statistics[run](run=run,
instance=i, global_stats=global_stats)
# Missing data sets.
if k == None or n == None or chi2 == None:
Modified: 1.3/specific_fns/hybrid.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/specific_fns/hybrid.py?rev=2739&r1=2738&r2=2739&view=diff
==============================================================================
--- 1.3/specific_fns/hybrid.py (original)
+++ 1.3/specific_fns/hybrid.py Sat Nov 4 08:08:14 2006
@@ -89,7 +89,7 @@
self.relax.data.hybrid_runs[hybrid] = runs
- def model_statistics(self, run=None, instance=None, min_instances=None):
+ def model_statistics(self, run=None, instance=None, global_stats=None):
"""Function for returning the values k, n, and chi2 of the hybrid.
k - number of parameters.
@@ -116,7 +116,7 @@
# Loop over the instances.
for i in xrange(num):
# Get the statistics.
- k, n, chi2 = model_statistics(run, instance=i)
+ k, n, chi2 = model_statistics(run, instance=i,
global_stats=global_stats)
# Bad stats.
if k == None or n == None or chi2 == None:
Modified: 1.3/specific_fns/model_free.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/specific_fns/model_free.py?rev=2739&r1=2738&r2=2739&view=diff
==============================================================================
--- 1.3/specific_fns/model_free.py (original)
+++ 1.3/specific_fns/model_free.py Sat Nov 4 08:08:14 2006
@@ -2505,7 +2505,7 @@
self.relax.data.res[run][i].params = params
- def model_statistics(self, run=None, instance=None, min_instances=None):
+ def model_statistics(self, run=None, instance=None, global_stats=None):
"""Function for returning k, n, and chi2.
k - number of parameters.
@@ -2517,11 +2517,12 @@
self.run = run
# Determine if local or global statistics will be returned.
- global_stats = 1
- for i in xrange(len(self.relax.data.res[self.run])):
- if hasattr(self.relax.data.res[self.run][i], 'chi2') and
self.relax.data.res[self.run][i].chi2 != None:
- global_stats = 0
- break
+ if global_stats == None:
+ global_stats = 1
+ for i in xrange(len(self.relax.data.res[self.run])):
+ if hasattr(self.relax.data.res[self.run][i], 'chi2') and
self.relax.data.res[self.run][i].chi2 != None:
+ global_stats = 0
+ break
# Determine the parameter set type.
self.param_set = self.determine_param_set_type()
@@ -2554,6 +2555,7 @@
# Count the number of data points.
n = 0
+ chi2 = 0
for i in xrange(len(self.relax.data.res[self.run])):
# Skip unselected residues.
if not self.relax.data.res[self.run][i].select:
@@ -2565,8 +2567,13 @@
n = n + len(self.relax.data.res[self.run][i].relax_data)
+ # Local tm models.
+ if self.param_set == 'local_tm':
+ chi2 = chi2 + self.relax.data.res[self.run][i].chi2
+
# The chi2 value.
- chi2 = self.relax.data.chi2[self.run]
+ if self.param_set != 'local_tm':
+ chi2 = self.relax.data.chi2[self.run]
# Return the data.
return k, n, chi2
r2739 - in /1.3: dx/isosurface_3D.py generic_fns/model_selection.py specific_fns/hybrid.py specific_fns/model_free.py