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Molecular dynamics by NMR data analysis

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Commit [r26425] Maximize Restore History

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

The generated in-frame and out-of-frame Grace graphs containing the matrix values for 1,000,000
simulation values have been added to the repository. The script was modified so that the rotation
is generated by special rotation_*() methods which are aliased depending on the model.

Authored by: bugman 2014-11-06

Browse code at this revision

Parent: [r26424]

Child: [r26426]

added	/branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sij_rotor_in_frame_theta_z_ens1000000.agr
added	/branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sij_rotor_out_of_frame_theta_z_ens1000000.agr
added	/branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sijkl_rotor_in_frame_theta_z_ens1000000.agr
added	/branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sijkl_rotor_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

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/branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sij_rotor_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_rotor_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_rotor_out_of_frame_theta_z_ens1000000.agr Diff Switch to side-by-side view