Author: bugman
Date: Fri Nov 16 10:45:28 2012
New Revision: 17986
URL: http://svn.gna.org/viewcvs/relax?rev=17986&view=rev
Log:
Implemented model elimination for the frame order theory.
The specific analysis eliminate() method is derived from the now deleted
model_failure() method of
the frame order auto-analysis protocol.
Modified:
branches/frame_order_testing/auto_analyses/frame_order.py
branches/frame_order_testing/specific_fns/frame_order.py
Modified: branches/frame_order_testing/auto_analyses/frame_order.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/auto_analyses/frame_order.py?rev=17986&r1=17985&r2=17986&view=diff
==============================================================================
--- branches/frame_order_testing/auto_analyses/frame_order.py (original)
+++ branches/frame_order_testing/auto_analyses/frame_order.py Fri Nov 16
10:45:28 2012
@@ -182,31 +182,6 @@
return [None, None, None, self.grid_inc, self.grid_inc,
self.grid_inc, self.grid_inc, None, None]
- def model_failure(self):
- """Check if the model has failed."""
-
- # Isotropic order parameter out of range.
- if hasattr(cdp, 'cone_s1') and (cdp.cone_s1 > 1.0 or cdp.cone_s1 <
-0.125):
- return True
-
- # Isotropic cone angle out of range.
- if hasattr(cdp, 'cone_theta') and (cdp.cone_theta >= pi or
cdp.cone_theta < 0.0):
- return True
-
- # Pseudo-ellipse cone angles out of range (0.001 instead of 0.0
because of truncation in the numerical integration).
- if hasattr(cdp, 'cone_theta_x') and (cdp.cone_theta_x >= pi or
cdp.cone_theta_x < 0.001):
- return True
- if hasattr(cdp, 'cone_theta_y') and (cdp.cone_theta_y >= pi or
cdp.cone_theta_y < 0.001):
- return True
-
- # Torsion angle out of range.
- if hasattr(cdp, 'cone_sigma_max') and (cdp.cone_sigma_max >= pi or
cdp.cone_sigma_max < 0.0):
- return True
-
- # No failure.
- return False
-
-
def nested_params(self, model):
"""Copy the parameters from the simpler nested models for faster
optimisation.
Modified: branches/frame_order_testing/specific_fns/frame_order.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/specific_fns/frame_order.py?rev=17986&r1=17985&r2=17986&view=diff
==============================================================================
--- branches/frame_order_testing/specific_fns/frame_order.py (original)
+++ branches/frame_order_testing/specific_fns/frame_order.py Fri Nov 16
10:45:28 2012
@@ -66,7 +66,6 @@
super(Frame_order, self).__init__()
# Place methods into the API.
- self.eliminate = self._eliminate_false
self.overfit_deselect = self._overfit_deselect_dummy
self.return_conversion_factor = self._return_no_conversion_factor
self.set_param_values = self._set_param_values_global
@@ -1649,6 +1648,81 @@
return mc_data
+ def eliminate(self, name, value, model_info, args, sim=None):
+ """Model elimination method.
+
+ @param name: The parameter name.
+ @type name: str
+ @param value: The parameter value.
+ @type value: float
+ @param model_info: The model index from model_info().
+ @type model_info: int
+ @param args: The elimination constant overrides.
+ @type args: None or tuple of float
+ @keyword sim: The Monte Carlo simulation index.
+ @type sim: int
+ @return: True if the model is to be eliminated, False
otherwise.
+ @rtype: bool
+ """
+
+ # Text to print out if a model failure occurs.
+ text = "The %s parameter of %.5g is %s than %.5g, eliminating "
+ if sim == None:
+ text += "the model."
+ else:
+ text += "simulation %i." % sim
+
+ # Isotropic order parameter out of range.
+ if name == 'cone_s1' and hasattr(cdp, 'cone_s1'):
+ if cdp.cone_s1 > 1.0:
+ print(text % ("cone S1 order", cdp.cone_s1, "greater", 1.0))
+ return True
+ if cdp.cone_s1 < -0.125:
+ print(text % ("cone S1 order", cdp.cone_s1, "less", -0.125))
+ return True
+
+ # Isotropic cone angle out of range.
+ if name == 'cone_theta' and hasattr(cdp, 'cone_theta'):
+ if cdp.cone_theta >= pi:
+ print(text % ("cone opening angle theta", cdp.cone_theta,
"greater", pi))
+ return True
+ 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'):
+ if cdp.cone_theta_x >= pi:
+ print(text % ("cone opening angle theta x",
cdp.cone_theta_x, "greater", pi))
+ return True
+ 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))
+ return True
+ 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'):
+ if cdp.cone_sigma_max >= pi:
+ print(text % ("torsion angle sigma_max", cdp.cone_sigma_max,
"greater", pi))
+ return True
+ 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
+
+
def get_param_names(self, model_info=None):
"""Return a vector of parameter names.
r17986 - in /branches/frame_order_testing: auto_analyses/frame_order.py specific_fns/frame_order.py