Author: bugman
Date: Sat Nov 4 08:04:42 2006
New Revision: 2738
URL: http://svn.gna.org/viewcvs/relax?rev=2738&view=rev
Log:
Fix for bug #7616 (https://gna.org/bugs/index.php?7616).
This fixes the failure of the model selection between the global diffusion
models when the local tm
models are included. This is a very important bug fix.
The 'model_statistics()' function in the model-free and hybrid files have
been modified. The
'min_instances' argument to the function was not being utilised at all since
r2516
(https://mail.gna.org/public/relax-commits/2006-07/msg00010.html) which
introduced this bug. The
argument has been renamed to 'global_stats'. This 'global_stats' argument is
feed in solely by the
model selection code. That code decides if global statistics (which are
summed for the local tm
models) should be utilised using the test:
if self.num_instances[j] > self.min_instances or self.num_instances[j] ==
1:
The model selection function, if the global stats argument is 1 and
'self.param_set' is equal to
'local_tm', will sum the chi2 values of the individual local tm models and
return that value.
To fix an issue with the OpenDX code causing a failure of the test suite, the
'min_instances'
argument in the call to the model statistics function has been dropped.
Modified:
1.2/dx/isosurface_3D.py
1.2/generic_fns/model_selection.py
1.2/specific_fns/hybrid.py
1.2/specific_fns/model_free.py
Modified: 1.2/dx/isosurface_3D.py
URL:
http://svn.gna.org/viewcvs/relax/1.2/dx/isosurface_3D.py?rev=2738&r1=2737&r2=2738&view=diff
==============================================================================
--- 1.2/dx/isosurface_3D.py (original)
+++ 1.2/dx/isosurface_3D.py Sat Nov 4 08:04:42 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: 1.2/generic_fns/model_selection.py
URL:
http://svn.gna.org/viewcvs/relax/1.2/generic_fns/model_selection.py?rev=2738&r1=2737&r2=2738&view=diff
==============================================================================
--- 1.2/generic_fns/model_selection.py (original)
+++ 1.2/generic_fns/model_selection.py Sat Nov 4 08:04:42 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: 1.2/specific_fns/hybrid.py
URL:
http://svn.gna.org/viewcvs/relax/1.2/specific_fns/hybrid.py?rev=2738&r1=2737&r2=2738&view=diff
==============================================================================
--- 1.2/specific_fns/hybrid.py (original)
+++ 1.2/specific_fns/hybrid.py Sat Nov 4 08:04:42 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: 1.2/specific_fns/model_free.py
URL:
http://svn.gna.org/viewcvs/relax/1.2/specific_fns/model_free.py?rev=2738&r1=2737&r2=2738&view=diff
==============================================================================
--- 1.2/specific_fns/model_free.py (original)
+++ 1.2/specific_fns/model_free.py Sat Nov 4 08:04:42 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
r2738 - in /1.2: dx/isosurface_3D.py generic_fns/model_selection.py specific_fns/hybrid.py specific_fns/model_free.py