Author: bugman
Date: Thu Sep 11 19:52:47 2014
New Revision: 25752
URL: http://svn.gna.org/viewcvs/relax?rev=25752&view=rev
Log:
Modified the frame order auto-analysis.
The axis permutation algorithm is now performed on all isotopic cone and
pseudo-ellipse models.
This is just in case the non-global minima was found in the original
optimisation. The isotropic
cone models possess two local minima whereas the pseudo-ellipse models possess
three local minima.
Modified:
branches/frame_order_cleanup/auto_analyses/frame_order.py
Modified: branches/frame_order_cleanup/auto_analyses/frame_order.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/auto_analyses/frame_order.py?rev=25752&r1=25751&r2=25752&view=diff
==============================================================================
--- branches/frame_order_cleanup/auto_analyses/frame_order.py (original)
+++ branches/frame_order_cleanup/auto_analyses/frame_order.py Thu Sep 11
19:52:47 2014
@@ -49,7 +49,7 @@
from pipe_control.structure.mass import pipe_centre_of_mass
from prompt.interpreter import Interpreter
from specific_analyses.frame_order.data import generate_pivot
-from specific_analyses.frame_order.variables import MODEL_DOUBLE_ROTOR,
MODEL_FREE_ROTOR, MODEL_ISO_CONE, MODEL_ISO_CONE_FREE_ROTOR,
MODEL_ISO_CONE_TORSIONLESS, MODEL_LIST_FREE_ROTORS, MODEL_LIST_NONREDUNDANT,
MODEL_LIST_PSEUDO_ELLIPSE, MODEL_PSEUDO_ELLIPSE,
MODEL_PSEUDO_ELLIPSE_FREE_ROTOR, MODEL_PSEUDO_ELLIPSE_TORSIONLESS, MODEL_RIGID,
MODEL_ROTOR
+from specific_analyses.frame_order.variables import MODEL_DOUBLE_ROTOR,
MODEL_FREE_ROTOR, MODEL_ISO_CONE, MODEL_ISO_CONE_FREE_ROTOR,
MODEL_ISO_CONE_TORSIONLESS, MODEL_LIST_FREE_ROTORS, MODEL_LIST_ISO_CONE,
MODEL_LIST_NONREDUNDANT, MODEL_LIST_PSEUDO_ELLIPSE, MODEL_PSEUDO_ELLIPSE,
MODEL_PSEUDO_ELLIPSE_FREE_ROTOR, MODEL_PSEUDO_ELLIPSE_TORSIONLESS, MODEL_RIGID,
MODEL_ROTOR
from status import Status; status = Status()
@@ -171,8 +171,17 @@
@type model: str
"""
- # Loop over both permutations 'A' and 'B'.
- for perm in ['A', 'B']:
+ # Nothing to do.
+ if model not in MODEL_LIST_ISO_CONE + MODEL_LIST_PSEUDO_ELLIPSE:
+ return
+
+ # The permutations.
+ perms = ['A']
+ if model in MODEL_LIST_PSEUDO_ELLIPSE:
+ perms.append('B')
+
+ # Loop over all permutations.
+ for perm in perms:
# The title printout.
title = model[0].upper() + model[1:]
text = "Axis permutation '%s' of the %s frame order model" %
(perm, title)
@@ -555,8 +564,7 @@
self.visualisation(model=model)
# Perform the axis permutation analysis.
- if model in [MODEL_PSEUDO_ELLIPSE,
MODEL_PSEUDO_ELLIPSE_FREE_ROTOR, MODEL_PSEUDO_ELLIPSE_TORSIONLESS]:
- self.axis_permutation_analysis(model=model)
+ self.axis_permutation_analysis(model=model)
# Skip to the next model.
continue
@@ -639,8 +647,7 @@
self.visualisation(model=model)
# Perform the axis permutation analysis.
- if model in [MODEL_PSEUDO_ELLIPSE,
MODEL_PSEUDO_ELLIPSE_FREE_ROTOR, MODEL_PSEUDO_ELLIPSE_TORSIONLESS]:
- self.axis_permutation_analysis(model=model)
+ self.axis_permutation_analysis(model=model)
def optimise_rigid(self):
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