Author: bugman
Date: Fri Jul 25 15:57:19 2014
New Revision: 24754
URL: http://svn.gna.org/viewcvs/relax?rev=24754&view=rev
Log:
Updated the frame order optimisation results for the 2nd CaM rotor 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/rotor2/ave_pos_sim.pdb.gz
(with props)
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/frame_order_fixed_piv.bz2
(with props)
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/frame_order_sim.pdb.gz
(with props)
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/frame_order_true.bz2
(with props)
Modified:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/ave_pos.pdb.gz
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/ave_pos_fixed_piv.pdb.gz
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/ave_pos_true.pdb.gz
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/frame_order.bz2
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/frame_order.log.bz2
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/frame_order.pdb.gz
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/frame_order.py
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/frame_order_fixed_piv.pdb.gz
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/frame_order_true.pdb.gz
Modified:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/ave_pos.pdb.gz
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/ave_pos.pdb.gz?rev=24754&r1=24753&r2=24754&view=diff
==============================================================================
Binary files - no diff available.
Modified:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/ave_pos_fixed_piv.pdb.gz
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/ave_pos_fixed_piv.pdb.gz?rev=24754&r1=24753&r2=24754&view=diff
==============================================================================
Binary files - no diff available.
Added:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/ave_pos_sim.pdb.gz
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/ave_pos_sim.pdb.gz?rev=24754&view=auto
==============================================================================
Binary file - no diff available.
Propchange:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/ave_pos_sim.pdb.gz
------------------------------------------------------------------------------
svn:mime-type = application/octet-stream
Modified:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/ave_pos_true.pdb.gz
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/ave_pos_true.pdb.gz?rev=24754&r1=24753&r2=24754&view=diff
==============================================================================
Binary files - no diff available.
Modified:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/frame_order.bz2
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/frame_order.bz2?rev=24754&r1=24753&r2=24754&view=diff
==============================================================================
Binary files - no diff available.
Modified:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/frame_order.log.bz2
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/frame_order.log.bz2?rev=24754&r1=24753&r2=24754&view=diff
==============================================================================
Binary files - no diff available.
Modified:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/frame_order.pdb.gz
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/frame_order.pdb.gz?rev=24754&r1=24753&r2=24754&view=diff
==============================================================================
Binary files - no diff available.
Modified:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/frame_order.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/frame_order.py?rev=24754&r1=24753&r2=24754&view=diff
==============================================================================
---
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/frame_order.py
(original)
+++
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/frame_order.py
Fri Jul 25 15:57:19 2014
@@ -139,12 +139,12 @@
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, None, 21, 21])
# 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])
@@ -157,8 +157,8 @@
# 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])
@@ -174,8 +174,8 @@
print("Original axis: %s" % AXIS)
print("Optimised axis: %s" % opt_axis)
-# 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/rotor2/frame_order_fixed_piv.bz2
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/frame_order_fixed_piv.bz2?rev=24754&view=auto
==============================================================================
Binary file - no diff available.
Propchange:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/frame_order_fixed_piv.bz2
------------------------------------------------------------------------------
svn:mime-type = application/octet-stream
Modified:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/frame_order_fixed_piv.pdb.gz
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/frame_order_fixed_piv.pdb.gz?rev=24754&r1=24753&r2=24754&view=diff
==============================================================================
Binary files - no diff available.
Added:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/frame_order_sim.pdb.gz
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/frame_order_sim.pdb.gz?rev=24754&view=auto
==============================================================================
Binary file - no diff available.
Propchange:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/frame_order_sim.pdb.gz
------------------------------------------------------------------------------
svn:mime-type = application/octet-stream
Added:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/frame_order_true.bz2
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/frame_order_true.bz2?rev=24754&view=auto
==============================================================================
Binary file - no diff available.
Propchange:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/frame_order_true.bz2
------------------------------------------------------------------------------
svn:mime-type = application/octet-stream
Modified:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/frame_order_true.pdb.gz
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/frame_order_true.pdb.gz?rev=24754&r1=24753&r2=24754&view=diff
==============================================================================
Binary files - no diff available.
r24754 - /branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/