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Molecular dynamics by NMR data analysis

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Commit [r26432] Maximize Restore History

Added the isotropic cone model to the frame order matrix element simulation script.

The generated in-frame and out-of-frame Grace graphs for the torsion angle cone_sigma_max,
containing the matrix values for 1,000,000 simulation values have been added to the repository. The
inside_iso_cone() method has been created to check for the theta_x and theta_z angle violations from
the rotation_hypersphere() method.

Authored by: bugman 2014-11-07

Browse code at this revision

Parent: [r26431]

Child: [r26433]

added	/branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sij_iso_cone_in_frame_theta_z_ens1000000.agr
added	/branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sij_iso_cone_out_of_frame_theta_z_ens1000000.agr
added	/branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sijkl_iso_cone_in_frame_theta_z_ens1000000.agr
added	/branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sijkl_iso_cone_out_of_frame_theta_z_ens1000000.agr
changed	/branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/frame_order_simulate.py

/branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sij_iso_cone_in_frame_theta_z_ens1000000.agr Diff Switch to side-by-side view

/branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sij_iso_cone_out_of_frame_theta_z_ens1000000.agr Diff Switch to side-by-side view

/branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sijkl_iso_cone_in_frame_theta_z_ens1000000.agr Diff Switch to side-by-side view

/branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sijkl_iso_cone_out_of_frame_theta_z_ens1000000.agr Diff Switch to side-by-side view