Author: bugman
Date: Tue Sep 30 09:49:39 2014
New Revision: 26094
URL: http://svn.gna.org/viewcvs/relax?rev=26094&view=rev
Log:
Improvements to the summary table for the frame order auto-analysis.
The rotor and free rotor model motional eigenframe parameter axis_alpha is now
being converted into
spherical angles and reported in the table. This allows the motional
eigenframe of all models to be
easily compared in the table.
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=26094&r1=26093&r2=26094&view=diff
==============================================================================
--- branches/frame_order_cleanup/auto_analyses/frame_order.py (original)
+++ branches/frame_order_cleanup/auto_analyses/frame_order.py Tue Sep 30
09:49:39 2014
@@ -59,6 +59,7 @@
from lib.errors import RelaxError
from lib.frame_order.conversions import convert_axis_alpha_to_spherical
from lib.frame_order.variables import MODEL_DOUBLE_ROTOR, MODEL_FREE_ROTOR,
MODEL_ISO_CONE, MODEL_ISO_CONE_FREE_ROTOR, MODEL_ISO_CONE_TORSIONLESS,
MODEL_LIST, 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 lib.geometry.angles import wrap_angles
from lib.geometry.coord_transform import spherical_to_cartesian
from lib.io import open_write_file
from lib.order.order_parameters import iso_cone_theta_to_S
@@ -293,6 +294,12 @@
contents1[-1][6] = cdp.eigen_gamma
elif hasattr(cdp, 'axis_phi') and cdp.axis_phi != None:
contents1[-1][6] = cdp.axis_phi
+
+ # Convert the axis alpha angle to spherical angles for comparison.
+ if hasattr(cdp, 'axis_alpha') and cdp.model in [MODEL_ROTOR,
MODEL_FREE_ROTOR]:
+ axis_theta, axis_phi =
convert_axis_alpha_to_spherical(alpha=cdp.axis_alpha,
pivot=generate_pivot(order=1, pipe_name=models[i]),
point=pipe_centre_of_mass(verbosity=0))
+ contents1[-1][5] = wrap_angles(axis_theta, 0.0, 2.0*pi)
+ contents1[-1][6] = wrap_angles(axis_phi, 0.0, 2.0*pi)
# Order x.
if hasattr(cdp, 'cone_theta_x') and cdp.cone_theta_x != None:
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