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Molecular dynamics by NMR data analysis

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Commit [r25747] Maximize Restore History

Created set of files showing the axis permutation problem for the isotopic cone frame order model.

This shows that there are two minima. However one has a chi-squared value of ~1, and the other a
value of ~150. Nevertheless, the optimisation could be trapped in the non-global minimum so the
frame_order.permute_axes user function should be used for the isotopic cones as well, just in case.

Authored by: bugman 2014-09-11

Browse code at this revision

Parent: [r25746]

Child: [r25748]

removed	/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor/perm_iso_cone_xy_le_z/fo_A.pdb.gz
removed	/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor/perm_iso_cone_xy_le_z/fo_B.pdb.gz
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added	/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor/perm_iso_cone_xy_le_z/iso_cone.log
removed	/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor/perm_iso_cone_xy_le_z/pseudo-ellipse.log
removed	/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor/perm_iso_cone_xy_le_z/pseudo-ellipse.py
copied	/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor/perm_pseudo_ellipse_x_le_y_le_z -> /branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor/perm_iso_cone_xy_le_z
copied	/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor/perm_pseudo_ellipse_x_le_y_le_z/pseudo-ellipse.py -> /branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor/perm_iso_cone_xy_le_z/iso_cone.py