Author: bugman
Date: Wed Jul 30 08:46:03 2014
New Revision: 24820
URL: http://svn.gna.org/viewcvs/relax?rev=24820&view=rev
Log:
Updates and fixes for the frame order auto-analysis.
The custom grid setup now works for the new reduced parameter set models and
the double rotor model
is now also included. The cone axis alpha angle to spherical angle
conversion has had a bug
removed. And some of the printouts are now more detailed.
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=24820&r1=24819&r2=24820&view=diff
==============================================================================
--- branches/frame_order_cleanup/auto_analyses/frame_order.py (original)
+++ branches/frame_order_cleanup/auto_analyses/frame_order.py Wed Jul 30
08:46:03 2014
@@ -223,41 +223,64 @@
# Initialise the structure.
incs = []
+
+ # The pivot parameters.
if hasattr(cdp, 'pivot_fixed') and not cdp.pivot_fixed:
+ # Optimise the pivot for the rotor model.
+ if model == MODEL_ROTOR:
+ incs += [self.grid_inc, self.grid_inc, self.grid_inc]
+
+ # Otherwise use preset values (copied from other models).
+ else:
+ incs += [None, None, None]
+
+ # The 2nd pivot point parameters - the minimum inter rotor axis
distance.
+ if model in [MODEL_DOUBLE_ROTOR]:
+ incs += [self.grid_inc]
+
+ # The average domain position parameters.
+ if model == MODEL_FREE_ROTOR:
+ incs += [self.grid_inc, self.grid_inc, self.grid_inc,
self.grid_inc, self.grid_inc]
+ elif model in [MODEL_ISO_CONE_FREE_ROTOR,
MODEL_PSEUDO_ELLIPSE_FREE_ROTOR]:
+ incs += [None, None, None, None, None]
+ else:
+ incs += [None, None, None, None, None, None]
+
+ # The motional eigenframe and order parameters - the rotor model.
+ if model == MODEL_ROTOR:
+ incs += [self.grid_inc, self.grid_inc]
+
+ # The motional eigenframe and order parameters - the free rotor
model.
+ if model == MODEL_FREE_ROTOR:
+ incs += [None]
+
+ # The motional eigenframe and order parameters - the torsionless
isotropic cone model.
+ if model == MODEL_ISO_CONE_TORSIONLESS:
incs += [None, None, None]
- incs += [None, None, None]
-
- # The rotor model.
- if model == MODEL_ROTOR:
- incs += [None, None, None, self.grid_inc, self.grid_inc,
self.grid_inc]
-
- # The free rotor model.
- if model == MODEL_FREE_ROTOR:
- incs += [self.grid_inc, self.grid_inc, self.grid_inc,
self.grid_inc]
-
- # The torsionless isotropic cone model.
- if model == MODEL_ISO_CONE_TORSIONLESS:
- incs += [None, None, None, self.grid_inc, self.grid_inc,
self.grid_inc]
-
- # The free rotor isotropic cone model.
+
+ # The motional eigenframe and order parameters - the free rotor
isotropic cone model.
if model == MODEL_ISO_CONE_FREE_ROTOR:
- incs += [None, None, None, None, self.grid_inc]
-
- # The isotropic cone model.
+ incs += [None, None, None]
+
+ # The motional eigenframe and order parameters - the isotropic cone
model.
if model == MODEL_ISO_CONE:
- incs += [None, None, None, self.grid_inc, self.grid_inc,
self.grid_inc, None]
-
- # The torsionless pseudo-elliptic cone model.
+ incs += [None, None, self.grid_inc, None]
+
+ # The motional eigenframe and order parameters - the torsionless
pseudo-elliptic cone model.
if model == MODEL_PSEUDO_ELLIPSE_TORSIONLESS:
- incs += [None, None, None, self.grid_inc, self.grid_inc,
self.grid_inc, self.grid_inc, None]
-
- # The free rotor pseudo-elliptic cone model.
+ incs += [None, None, None, None, None]
+
+ # The motional eigenframe and order parameters - the free rotor
pseudo-elliptic cone model.
if model == MODEL_PSEUDO_ELLIPSE_FREE_ROTOR:
- incs += [None, None, None, self.grid_inc, self.grid_inc,
self.grid_inc, self.grid_inc, None]
-
- # The pseudo-elliptic cone model.
+ incs += [None, None, None, None, None]
+
+ # The motional eigenframe and order parameters - the pseudo-elliptic
cone model.
if model == MODEL_PSEUDO_ELLIPSE:
- incs += [None, None, None, self.grid_inc, self.grid_inc,
self.grid_inc, self.grid_inc, None, None]
+ incs += [self.grid_inc, self.grid_inc, self.grid_inc, None,
self.grid_inc, None]
+
+ # The motional eigenframe and order parameters - the double rotor
model.
+ if model == MODEL_DOUBLE_ROTOR:
+ incs += [None, None, None, self.grid_inc, self.grid_inc]
# Return the increment list.
return incs
@@ -273,7 +296,7 @@
# Skip the following models to allow for full optimisation.
if model in [MODEL_RIGID, MODEL_FREE_ROTOR]:
# Printout.
- print("No nesting of the average domain position parameters.")
+ print("No nesting of the average domain position parameters for
the '%s' model." % model)
# Exit.
return
@@ -320,7 +343,7 @@
# Skip the following models to allow for full optimisation.
if model in [MODEL_ROTOR, MODEL_PSEUDO_ELLIPSE]:
# Printout.
- print("No nesting of the eigenframe parameters.")
+ print("No nesting of the eigenframe parameters for the '%s'
model." % model)
# Exit.
return
@@ -339,7 +362,7 @@
# The cone axis from the axis alpha angle to spherical angles.
if model == MODEL_ISO_CONE:
- cdp.axis_theta, cdp_axis_phi =
convert_axis_alpha_to_spherical(alpha=pipe.axis_alpha,
pivot=generate_pivot(order=1, pipe_name=self.pipe_name_dict[MODEL_ROTOR]),
point=pipe_centre_of_mass(verbosity=0))
+ cdp.axis_theta, cdp.axis_phi =
convert_axis_alpha_to_spherical(alpha=pipe.axis_alpha,
pivot=generate_pivot(order=1, pipe_name=self.pipe_name_dict[MODEL_ROTOR]),
point=pipe_centre_of_mass(verbosity=0))
# The cone axis from the isotropic cone model.
elif model in [MODEL_ISO_CONE_FREE_ROTOR,
MODEL_ISO_CONE_TORSIONLESS]:
@@ -377,7 +400,7 @@
# Skip the following models to allow for full optimisation.
if model in [MODEL_ROTOR, MODEL_DOUBLE_ROTOR]:
# Printout.
- print("No nesting of the order parameters.")
+ print("No nesting of the order parameters for the '%s' model." %
model)
# Exit.
return
@@ -417,6 +440,9 @@
# The torsion from the rotor model.
if model in [MODEL_ISO_CONE, MODEL_PSEUDO_ELLIPSE]:
+ # Printout.
+ print("Obtaining the torsion angle from the rotor model.")
+
# Get the rotor data pipe.
pipe = get_pipe(self.pipe_name_dict[MODEL_ROTOR])
@@ -434,7 +460,7 @@
# Skip the following models to allow for full optimisation.
if model in [MODEL_ROTOR]:
# Printout.
- print("No nesting of the pivot parameters.")
+ print("No nesting of the pivot parameters for the '%s' model." %
model)
# Exit.
return
r24820 - /branches/frame_order_cleanup/auto_analyses/frame_order.py