relax SVN archive

Molecular dynamics by NMR data analysis

Brought to you by: edauvergne, troelslinnet

Commit [r26426] Maximize Restore History

Added the free 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 inside_free_rotor() method has been added
to always return True for the rotation generated by rotation_z_axis().

Authored by: bugman 2014-11-06

Browse code at this revision

Parent: [r26425]

Child: [r26427]

added	/branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sij_free_rotor_in_frame_theta_z_ens1000000.agr
added	/branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sij_free_rotor_out_of_frame_theta_z_ens1000000.agr
added	/branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sijkl_free_rotor_in_frame_theta_z_ens1000000.agr
added	/branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sijkl_free_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

/branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sij_free_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/Sij_free_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_free_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_free_rotor_out_of_frame_theta_z_ens1000000.agr Diff Switch to side-by-side view