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: