Author: bugman
Date: Fri Mar 22 16:55:10 2013
New Revision: 18985
URL: http://svn.gna.org/viewcvs/relax?rev=18985&view=rev
Log:
Next block of the manual merger of the frame_order_testing branch.
The commands used were:
svn merge -r17990:17991
svn+ssh://bugman@xxxxxxxxxxx/svn/relax/branches/frame_order_testing .
svn merge -r17991:17992
svn+ssh://bugman@xxxxxxxxxxx/svn/relax/branches/frame_order_testing .
svn merge -r17992:17993
svn+ssh://bugman@xxxxxxxxxxx/svn/relax/branches/frame_order_testing .
svn merge -r17995:17996
svn+ssh://bugman@xxxxxxxxxxx/svn/relax/branches/frame_order_testing .
The console messages were:
[edau@localhost relax-trunk]$ svn merge -r17990:17991
svn+ssh://bugman@xxxxxxxxxxx/svn/relax/branches/frame_order_testing .
--- Merging r17991 into '.':
U specific_fns/frame_order.py
[edau@localhost relax-trunk]$ svn merge -r17991:17992
svn+ssh://bugman@xxxxxxxxxxx/svn/relax/branches/frame_order_testing .
--- Merging r17992 into '.':
G specific_fns/frame_order.py
[edau@localhost relax-trunk]$ svn merge -r17992:17993
svn+ssh://bugman@xxxxxxxxxxx/svn/relax/branches/frame_order_testing .
--- Merging r17993 into '.':
G specific_fns/frame_order.py
[edau@localhost relax-trunk]$ svn merge -r17995:17996
svn+ssh://bugman@xxxxxxxxxxx/svn/relax/branches/frame_order_testing .
--- Merging r17996 into '.':
U auto_analyses/frame_order.py
[edau@localhost relax-trunk]$
Modified:
trunk/auto_analyses/frame_order.py
trunk/specific_fns/frame_order.py
Modified: trunk/auto_analyses/frame_order.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/auto_analyses/frame_order.py?rev=18985&r1=18984&r2=18985&view=diff
==============================================================================
--- trunk/auto_analyses/frame_order.py (original)
+++ trunk/auto_analyses/frame_order.py Fri Mar 22 16:55:10 2013
@@ -80,6 +80,7 @@
# A dictionary of the data pipe names.
self.models = {}
+ self.pipes = []
# Project directory (i.e. directory containing the model-free model
results and the newly generated files)
if results_dir:
@@ -101,7 +102,7 @@
self.optimise()
# Model selection.
- self.interpreter.model_selection(method='AIC',
modsel_pipe='final')
+ self.interpreter.model_selection(method='AIC',
modsel_pipe='final', pipes=self.pipes)
# Monte Carlo simulations.
self.interpreter.monte_carlo.setup(number=self.mc_sim_num)
@@ -250,6 +251,7 @@
# The data pipe name.
self.models[model] = '%s - %s' % (title, self.pipe_bundle)
+ self.pipes.append(self.models[model])
# The results file already exists, so read its contents instead.
if self.read_results(model=model, pipe_name=self.models[model]):
@@ -315,6 +317,7 @@
# The data pipe name.
self.models[model] = '%s - %s' % (title, self.pipe_bundle)
+ self.pipes.append(self.models[model])
# The results file already exists, so read its contents instead.
if self.read_results(model=model, pipe_name=self.models[model]):
Modified: trunk/specific_fns/frame_order.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/specific_fns/frame_order.py?rev=18985&r1=18984&r2=18985&view=diff
==============================================================================
--- trunk/specific_fns/frame_order.py (original)
+++ trunk/specific_fns/frame_order.py Fri Mar 22 16:55:10 2013
@@ -1647,6 +1647,19 @@
return mc_data
+ def deselect(self, model_info, sim_index=None):
+ """Deselect models or simulations.
+
+ @param model_info: The model index from model_loop(). This is
zero for the global models or equal to the global spin index (which covers
the molecule, residue, and spin indices).
+ @type model_info: int
+ @keyword sim_index: The optional Monte Carlo simulation index.
If None, then models will be deselected, otherwise the given simulation will.
+ @type sim_index: None or int
+ """
+
+ # Set the deselection flag.
+ cdp.select = False
+
+
def eliminate(self, name, value, model_info, args, sim=None):
"""Model elimination method.
@@ -1688,7 +1701,6 @@
if cdp.cone_theta < 0.0:
print(text % ("cone opening angle theta", cdp.cone_theta,
"less", 0))
return True
- return True
# Pseudo-ellipse cone angles out of range (0.001 instead of 0.0
because of truncation in the numerical integration).
if name == 'cone_theta_x' and hasattr(cdp, 'cone_theta_x'):
@@ -1698,7 +1710,6 @@
if cdp.cone_theta_x < 0.001:
print(text % ("cone opening angle theta x",
cdp.cone_theta_x, "less", 0.001))
return True
- return True
if name == 'cone_theta_y' and hasattr(cdp, 'cone_theta_y'):
if cdp.cone_theta_y >= pi:
print(text % ("cone opening angle theta y",
cdp.cone_theta_y, "greater", pi))
@@ -1706,7 +1717,6 @@
if cdp.cone_theta_y < 0.001:
print(text % ("cone opening angle theta y",
cdp.cone_theta_y, "less", 0.001))
return True
- return True
# Torsion angle out of range.
if name == 'cone_sigma_max' and hasattr(cdp, 'cone_sigma_max'):
@@ -1716,7 +1726,6 @@
if cdp.cone_sigma_max < 0.0:
print(text % ("torsion angle sigma_max", cdp.cone_sigma_max,
"less", 0.0))
return True
- return True
# No failure.
return False
@@ -2004,6 +2013,17 @@
self._store_bc_data(model)
+ def model_desc(self, model_info):
+ """Return a description of the model.
+
+ @param model_info: The model index from model_loop().
+ @type model_info: int
+ @return: The model description.
+ @rtype: str
+ """
+
+ return ""
+
def model_loop(self):
"""Dummy generator method.
@@ -2056,6 +2076,16 @@
return k, n, chi2
+ def model_type(self):
+ """Return the type of the model, either being 'local' or 'global'.
+
+ @return: The model type, one of 'local' or 'global'.
+ @rtype: str
+ """
+
+ return 'global'
+
+
def return_error(self, data_id):
"""Return the alignment tensor error structure.
r18985 - in /trunk: auto_analyses/frame_order.py specific_fns/frame_order.py