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Molecular dynamics by NMR data analysis

Commit [r26458] Maximize Restore History

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

The generated Grace graphs containing the matrix values for 1,000,000 simulation values have been
added to the repository. The self.torsion_check variable has been created to allow the
inside_iso_cone() method to skip the torsion angle check when its value is False.

Authored by: bugman 2014-11-08

Browse code at this revision

Parent: [r26457]

Child: [r26459]

added	/branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sij_iso_cone_free_rotor_in_frame_theta_x_ens1000000.agr
added	/branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sij_iso_cone_free_rotor_out_of_frame_theta_x_ens1000000.agr
added	/branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sijkl_iso_cone_free_rotor_in_frame_theta_x_ens1000000.agr
added	/branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sijkl_iso_cone_free_rotor_out_of_frame_theta_x_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_free_rotor_in_frame_theta_x_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_free_rotor_out_of_frame_theta_x_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_free_rotor_in_frame_theta_x_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_free_rotor_out_of_frame_theta_x_ens1000000.agr Diff Switch to side-by-side view