r24471 - in /branches/frame_order_cleanup/test_suite: shared_data/frame_order/cam/ shared_data/frame_order/cam/double_rotor/...r24471 - in /branches/frame_order_cleanup/test_suite: shared_data/frame_order/cam/ shared_data/frame_order/cam/double_rotor/...Author: bugman Date: Mon Jul 7 09:34:02 2014 New Revision: 24471 URL: http://svn.gna.org/viewcvs/relax?rev=24471&view=rev Log: Changed the CaM frame order test data superimposition values. Because the domains are now defined via the molecule name rather than the residue numbers, the centroid of rotation set to the CoM has been shifted as now the Ca2+ ions are included in the CoM calculation. Therefore the superimpose.py script has been updated to not delete the Ca atoms (this reverts r23354). All of the frame order optimisation scripts have been updated with the new rotation Euler angles and translation vector. To match this, the system test base script for the CaM frame order test data has also had its rotations and translations updates, and the domain user function call changed to use molecule names. Modified: branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/double_rotor/frame_order.py branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/free_rotor/frame_order.py branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/free_rotor_missing_data/frame_order.py branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone/frame_order.py branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor/frame_order.py branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/frame_order.py branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse/frame_order.py branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse2/frame_order.py branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order.py branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_torsionless/frame_order.py branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rigid/frame_order.py branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rigid/rotor_analysis/frame_order.py branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor/frame_order.py branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/frame_order.py branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor_2_state/frame_order.py branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor_small_angle/frame_order.py branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/superimpose.log branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/superimpose.py branches/frame_order_cleanup/test_suite/system_tests/scripts/frame_order/cam/base_script.py [This mail would be too long, it was shortened to contain the URLs only.] Modified: branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/double_rotor/frame_order.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/double_rotor/frame_order.py?rev=24471&r1=24470&r2=24471&view=diff Modified: branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/free_rotor/frame_order.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/free_rotor/frame_order.py?rev=24471&r1=24470&r2=24471&view=diff Modified: branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/free_rotor_missing_data/frame_order.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/free_rotor_missing_data/frame_order.py?rev=24471&r1=24470&r2=24471&view=diff Modified: branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone/frame_order.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone/frame_order.py?rev=24471&r1=24470&r2=24471&view=diff Modified: branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor/frame_order.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor/frame_order.py?rev=24471&r1=24470&r2=24471&view=diff Modified: branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/frame_order.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/frame_order.py?rev=24471&r1=24470&r2=24471&view=diff Modified: branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse/frame_order.py URL: 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http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_torsionless/frame_order.py?rev=24471&r1=24470&r2=24471&view=diff Modified: branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rigid/frame_order.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rigid/frame_order.py?rev=24471&r1=24470&r2=24471&view=diff Modified: branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rigid/rotor_analysis/frame_order.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rigid/rotor_analysis/frame_order.py?rev=24471&r1=24470&r2=24471&view=diff Modified: branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor/frame_order.py URL: 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Modified: branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/superimpose.log URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/superimpose.log?rev=24471&r1=24470&r2=24471&view=diff Modified: branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/superimpose.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/superimpose.py?rev=24471&r1=24470&r2=24471&view=diff Modified: branches/frame_order_cleanup/test_suite/system_tests/scripts/frame_order/cam/base_script.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/system_tests/scripts/frame_order/cam/base_script.py?rev=24471&r1=24470&r2=24471&view=diff