Author: bugman Date: Tue Jul 29 11:39:10 2014 New Revision: 24798 URL: http://svn.gna.org/viewcvs/relax?rev=24798&view=rev Log: Updated the frame order optimisation results for the CaM free rotor, pseudo-ellipse test data. The optimisation in the frame_order.py is now of higher precision with the number of Sobol' numeric integration points significantly increased, especially for the Monte Carlo simulations. The new frame order representation files have been added to the repository, as well as the intermediate state files. Added: branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/ave_pos_sim.pdb.gz (with props) branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order_A.pdb.gz (with props) branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order_B.pdb.gz (with props) branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order_fixed_piv.bz2 (with props) branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order_fixed_piv_A.pdb.gz (with props) branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order_fixed_piv_B.pdb.gz (with props) branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order_sim_A.pdb.gz (with props) branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order_sim_B.pdb.gz (with props) branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order_true.bz2 (with props) branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order_true_A.pdb.gz (with props) branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order_true_B.pdb.gz (with props) Removed: branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order.pdb.gz branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order_fixed_piv.pdb.gz branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order_true.pdb.gz Modified: branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/ave_pos.pdb.gz branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/ave_pos_fixed_piv.pdb.gz branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/ave_pos_true.pdb.gz branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order.bz2 branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order.log.bz2 branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order.py Modified: branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/ave_pos.pdb.gz URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/ave_pos.pdb.gz?rev=24798&r1=24797&r2=24798&view=diff ============================================================================== Binary files - no diff available. Modified: branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/ave_pos_fixed_piv.pdb.gz URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/ave_pos_fixed_piv.pdb.gz?rev=24798&r1=24797&r2=24798&view=diff ============================================================================== Binary files - no diff available. Added: branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/ave_pos_sim.pdb.gz URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/ave_pos_sim.pdb.gz?rev=24798&view=auto ============================================================================== Binary file - no diff available. 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Modified: branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order.bz2 URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order.bz2?rev=24798&r1=24797&r2=24798&view=diff ============================================================================== Binary files - no diff available. Modified: branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order.log.bz2 URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order.log.bz2?rev=24798&r1=24797&r2=24798&view=diff ============================================================================== Binary files - no diff available. Removed: branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order.pdb.gz URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order.pdb.gz?rev=24797&view=auto ============================================================================== Binary file - no diff available. Modified: branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order.py?rev=24798&r1=24797&r2=24798&view=diff ============================================================================== --- branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order.py (original) +++ branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order.py Tue Jul 29 11:39:10 2014 @@ -11,8 +11,8 @@ EIGEN_ALPHA = 3.1415926535897931 EIGEN_BETA = 0.96007997859534311 EIGEN_GAMMA = 4.0322755062196229 -CONE_THETA_X = 0.5 -CONE_THETA_Y = 0.3 +CONE_THETA_X = 0.3 +CONE_THETA_Y = 0.5 # Create the data pipe. pipe.create(pipe_name='frame order', pipe_type='frame order') @@ -101,12 +101,12 @@ state.save('frame_order_true', force=True) # Grid search (low quality for speed). -frame_order.num_int_pts(num=100) +frame_order.num_int_pts(num=200) minimise.grid_search(inc=[None, None, None, None, None, 7, 7, 7, 7, 7]) # Iterative optimisation with increasing precision. -num_int_pts = [100, 1000, 10000, 50000] -func_tol = [1e-2, 1e-3, 5e-3, 1e-4] +num_int_pts = [1000, 10000, 50000] +func_tol = [1e-2, 1e-3, 1e-4] for i in range(len(num_int_pts)): frame_order.num_int_pts(num=num_int_pts[i]) minimise.execute('simplex', func_tol=func_tol[i]) @@ -119,14 +119,14 @@ # Optimise the pivot and model, again iterating with increasing precision. frame_order.pivot(pivot, fix=False) -num_int_pts = [100, 1000, 10000, 50000] -func_tol = [1e-2, 1e-3, 5e-3, 1e-4] +num_int_pts = [1000, 10000, 50000] +func_tol = [1e-2, 1e-3, 1e-4] for i in range(len(num_int_pts)): frame_order.num_int_pts(num=num_int_pts[i]) minimise.execute('simplex', func_tol=func_tol[i]) -# Test Monte Carlo simulations (at low quality for speed). -frame_order.num_int_pts(num=100) +# Test Monte Carlo simulations. +frame_order.num_int_pts(num=10000) monte_carlo.setup(number=5) monte_carlo.create_data() monte_carlo.initial_values() Added: branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order_A.pdb.gz URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order_A.pdb.gz?rev=24798&view=auto ============================================================================== Binary file - no diff available. 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