Author: bugman
Date: Thu Oct 1 21:25:06 2015
New Revision: 27930
URL: http://svn.gna.org/viewcvs/relax?rev=27930&view=rev
Log:
Merged revisions 23650,23668-23673 via svnmerge from
svn+ssh://bugman@xxxxxxxxxxx/svn/relax/branches/frame_order_cleanup
........
r23650 | bugman | 2014-06-05 13:15:07 +0200 (Thu, 05 Jun 2014) | 8 lines
Expanded the CaM isotropic cone test data frame_order.py optimisation
script and added the results.
The optimisation is now implemented as in the auto-analysis, with an
iterative increase in accuracy
of the quasi-random numerical integration together with an decrease of the
function tolerance cutoff
for optimisation. The accuracy of the initial chi-squared calculation is
now much higher. And the
accuracy of the initial grid search and the Monte Carlo simulations is now
much lower.
........
r23668 | bugman | 2014-06-05 19:00:23 +0200 (Thu, 05 Jun 2014) | 6 lines
Important fix for the 2nd rotor model of the CaM frame order test data.
The tilt angle was not set, and therefore the old data matched the
non-tilted 1st rotor model. All
PCS and RDC data has been regenerated to the highest quality using
20,000,000 structures.
........
r23669 | bugman | 2014-06-05 19:05:20 +0200 (Thu, 05 Jun 2014) | 3 lines
Updated the 3 Frame_order.test_cam_rotor2* system tests for the higher
quality data.
........
r23670 | bugman | 2014-06-06 08:38:25 +0200 (Fri, 06 Jun 2014) | 10 lines
Expanded the 2nd CaM pseudo-ellipse test data frame_order.py optimisation
script.
The optimisation is now implemented as in the auto-analysis, with an
iterative increase in accuracy
of the quasi-random numerical integration together with an decrease of the
function tolerance cutoff
for optimisation. The accuracy of the initial chi-squared calculation is
now much higher. And the
accuracy of the initial grid search and the Monte Carlo simulations is now
much lower.
The results of the new optimisation have been added to the repository.
........
r23671 | bugman | 2014-06-06 08:39:27 +0200 (Fri, 06 Jun 2014) | 10 lines
Expanded the CaM free-rotor isotropic cone test data frame_order.py
optimisation script.
The optimisation is now implemented as in the auto-analysis, with an
iterative increase in accuracy
of the quasi-random numerical integration together with an decrease of the
function tolerance cutoff
for optimisation. The accuracy of the initial chi-squared calculation is
now much higher. And the
accuracy of the initial grid search and the Monte Carlo simulations is now
much lower.
The results of the new optimisation have been added to the repository.
........
r23672 | bugman | 2014-06-06 08:59:05 +0200 (Fri, 06 Jun 2014) | 8 lines
Expanded all remaining CaM test data frame_order.py optimisation scripts.
The optimisation is now implemented as in the auto-analysis, with an
iterative increase in accuracy
of the quasi-random numerical integration together with an decrease of the
function tolerance cutoff
for optimisation. The accuracy of the initial chi-squared calculation is
now much higher. And the
accuracy of the initial grid search and the Monte Carlo simulations is now
much lower.
........
r23673 | bugman | 2014-06-06 09:01:17 +0200 (Fri, 06 Jun 2014) | 5 lines
Updated the CaM 2-site to rotor model frame_order.py optimisation script
for the parameter reduction.
The rotor frame order model axis spherical angles have now been converted
to a single alpha angle.
........
Added:
trunk/test_suite/shared_data/frame_order/cam/iso_cone/ave_pos.pdb.gz
- copied unchanged from r23673,
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone/ave_pos.pdb.gz
trunk/test_suite/shared_data/frame_order/cam/iso_cone/ave_pos_fixed_piv.pdb.gz
- copied unchanged from r23673,
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone/ave_pos_fixed_piv.pdb.gz
trunk/test_suite/shared_data/frame_order/cam/iso_cone/ave_pos_true.pdb.gz
- copied unchanged from r23673,
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone/ave_pos_true.pdb.gz
trunk/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor/ave_pos.pdb.gz
- copied unchanged from r23673,
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor/ave_pos.pdb.gz
trunk/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor/ave_pos_fixed_piv.pdb.gz
- copied unchanged from r23673,
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor/ave_pos_fixed_piv.pdb.gz
trunk/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor/ave_pos_true.pdb.gz
- copied unchanged from r23673,
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor/ave_pos_true.pdb.gz
trunk/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor/frame_order.pdb.gz
- copied unchanged from r23673,
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor/frame_order.pdb.gz
trunk/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor/frame_order_fixed_piv.pdb.gz
- copied unchanged from r23673,
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor/frame_order_fixed_piv.pdb.gz
trunk/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor/frame_order_true.pdb.gz
- copied unchanged from r23673,
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor/frame_order_true.pdb.gz
trunk/test_suite/shared_data/frame_order/cam/pseudo_ellipse2/ave_pos.pdb.gz
- copied unchanged from r23673,
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse2/ave_pos.pdb.gz
trunk/test_suite/shared_data/frame_order/cam/pseudo_ellipse2/ave_pos_fixed_piv.pdb.gz
- copied unchanged from r23673,
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse2/ave_pos_fixed_piv.pdb.gz
trunk/test_suite/shared_data/frame_order/cam/pseudo_ellipse2/ave_pos_true.pdb.gz
- copied unchanged from r23673,
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse2/ave_pos_true.pdb.gz
trunk/test_suite/shared_data/frame_order/cam/pseudo_ellipse2/frame_order.pdb.gz
- copied unchanged from r23673,
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse2/frame_order.pdb.gz
trunk/test_suite/shared_data/frame_order/cam/pseudo_ellipse2/frame_order_fixed_piv.pdb.gz
- copied unchanged from r23673,
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse2/frame_order_fixed_piv.pdb.gz
trunk/test_suite/shared_data/frame_order/cam/pseudo_ellipse2/frame_order_true.pdb.gz
- copied unchanged from r23673,
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse2/frame_order_true.pdb.gz
Removed:
trunk/test_suite/shared_data/frame_order/cam/iso_cone/ave_pos.pdb
trunk/test_suite/shared_data/frame_order/cam/iso_cone/ave_pos_fixed_piv.pdb
Modified:
trunk/ (props changed)
trunk/test_suite/shared_data/frame_order/cam/free_rotor/frame_order.py
trunk/test_suite/shared_data/frame_order/cam/free_rotor2/frame_order.py
trunk/test_suite/shared_data/frame_order/cam/free_rotor_missing_data/frame_order.py
trunk/test_suite/shared_data/frame_order/cam/iso_cone/frame_order.bz2
trunk/test_suite/shared_data/frame_order/cam/iso_cone/frame_order.log.bz2
trunk/test_suite/shared_data/frame_order/cam/iso_cone/frame_order.pdb.gz
trunk/test_suite/shared_data/frame_order/cam/iso_cone/frame_order.py
trunk/test_suite/shared_data/frame_order/cam/iso_cone/frame_order_fixed_piv.pdb.gz
trunk/test_suite/shared_data/frame_order/cam/iso_cone/frame_order_true.pdb.gz
trunk/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor/frame_order.bz2
trunk/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor/frame_order.log.bz2
trunk/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor/frame_order.py
trunk/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor2/frame_order.py
trunk/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/frame_order.py
trunk/test_suite/shared_data/frame_order/cam/pseudo_ellipse2/frame_order.bz2
trunk/test_suite/shared_data/frame_order/cam/pseudo_ellipse2/frame_order.log.bz2
trunk/test_suite/shared_data/frame_order/cam/pseudo_ellipse2/frame_order.py
trunk/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order.py
trunk/test_suite/shared_data/frame_order/cam/pseudo_ellipse_torsionless/frame_order.py
trunk/test_suite/shared_data/frame_order/cam/rotor2/axis.pdb
trunk/test_suite/shared_data/frame_order/cam/rotor2/frame_order.py
trunk/test_suite/shared_data/frame_order/cam/rotor2/frame_order_matrix
trunk/test_suite/shared_data/frame_order/cam/rotor2/generate_distribution.bz2
trunk/test_suite/shared_data/frame_order/cam/rotor2/generate_distribution.log.bz2
trunk/test_suite/shared_data/frame_order/cam/rotor2/generate_distribution.py
trunk/test_suite/shared_data/frame_order/cam/rotor2/pcs_dy.txt
trunk/test_suite/shared_data/frame_order/cam/rotor2/pcs_dy_subset.txt
trunk/test_suite/shared_data/frame_order/cam/rotor2/pcs_er.txt
trunk/test_suite/shared_data/frame_order/cam/rotor2/pcs_er_subset.txt
trunk/test_suite/shared_data/frame_order/cam/rotor2/pcs_tb.txt
trunk/test_suite/shared_data/frame_order/cam/rotor2/pcs_tb_subset.txt
trunk/test_suite/shared_data/frame_order/cam/rotor2/pcs_tm.txt
trunk/test_suite/shared_data/frame_order/cam/rotor2/pcs_tm_subset.txt
trunk/test_suite/shared_data/frame_order/cam/rotor2/rdc_dy.txt
trunk/test_suite/shared_data/frame_order/cam/rotor2/rdc_er.txt
trunk/test_suite/shared_data/frame_order/cam/rotor2/rdc_tb.txt
trunk/test_suite/shared_data/frame_order/cam/rotor2/rdc_tm.txt
trunk/test_suite/shared_data/frame_order/cam/rotor_2_state/frame_order.py
trunk/test_suite/shared_data/frame_order/cam/rotor_small_angle/frame_order.py
trunk/test_suite/system_tests/frame_order.py
[This mail would be too long, it was shortened to contain the URLs only.]
Modified:
trunk/test_suite/shared_data/frame_order/cam/free_rotor/frame_order.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/cam/free_rotor/frame_order.py?rev=27930&r1=27929&r2=27930&view=diff
Modified:
trunk/test_suite/shared_data/frame_order/cam/free_rotor2/frame_order.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/cam/free_rotor2/frame_order.py?rev=27930&r1=27929&r2=27930&view=diff
Modified:
trunk/test_suite/shared_data/frame_order/cam/free_rotor_missing_data/frame_order.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/cam/free_rotor_missing_data/frame_order.py?rev=27930&r1=27929&r2=27930&view=diff
Removed: trunk/test_suite/shared_data/frame_order/cam/iso_cone/ave_pos.pdb
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/cam/iso_cone/ave_pos.pdb?rev=27929&view=auto
Removed:
trunk/test_suite/shared_data/frame_order/cam/iso_cone/ave_pos_fixed_piv.pdb
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/cam/iso_cone/ave_pos_fixed_piv.pdb?rev=27929&view=auto
Modified:
trunk/test_suite/shared_data/frame_order/cam/iso_cone/frame_order.bz2
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/cam/iso_cone/frame_order.bz2?rev=27930&r1=27929&r2=27930&view=diff
Modified:
trunk/test_suite/shared_data/frame_order/cam/iso_cone/frame_order.log.bz2
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/cam/iso_cone/frame_order.log.bz2?rev=27930&r1=27929&r2=27930&view=diff
Modified:
trunk/test_suite/shared_data/frame_order/cam/iso_cone/frame_order.pdb.gz
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/cam/iso_cone/frame_order.pdb.gz?rev=27930&r1=27929&r2=27930&view=diff
Modified: trunk/test_suite/shared_data/frame_order/cam/iso_cone/frame_order.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/cam/iso_cone/frame_order.py?rev=27930&r1=27929&r2=27930&view=diff
Modified:
trunk/test_suite/shared_data/frame_order/cam/iso_cone/frame_order_fixed_piv.pdb.gz
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/cam/iso_cone/frame_order_fixed_piv.pdb.gz?rev=27930&r1=27929&r2=27930&view=diff
Modified:
trunk/test_suite/shared_data/frame_order/cam/iso_cone/frame_order_true.pdb.gz
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/cam/iso_cone/frame_order_true.pdb.gz?rev=27930&r1=27929&r2=27930&view=diff
Modified:
trunk/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor/frame_order.bz2
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor/frame_order.bz2?rev=27930&r1=27929&r2=27930&view=diff
Modified:
trunk/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor/frame_order.log.bz2
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor/frame_order.log.bz2?rev=27930&r1=27929&r2=27930&view=diff
Modified:
trunk/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor/frame_order.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor/frame_order.py?rev=27930&r1=27929&r2=27930&view=diff
Modified:
trunk/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor2/frame_order.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor2/frame_order.py?rev=27930&r1=27929&r2=27930&view=diff
Modified:
trunk/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/frame_order.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/frame_order.py?rev=27930&r1=27929&r2=27930&view=diff
Modified:
trunk/test_suite/shared_data/frame_order/cam/pseudo_ellipse2/frame_order.bz2
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/cam/pseudo_ellipse2/frame_order.bz2?rev=27930&r1=27929&r2=27930&view=diff
Modified:
trunk/test_suite/shared_data/frame_order/cam/pseudo_ellipse2/frame_order.log.bz2
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/cam/pseudo_ellipse2/frame_order.log.bz2?rev=27930&r1=27929&r2=27930&view=diff
Modified:
trunk/test_suite/shared_data/frame_order/cam/pseudo_ellipse2/frame_order.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/cam/pseudo_ellipse2/frame_order.py?rev=27930&r1=27929&r2=27930&view=diff
Modified:
trunk/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order.py?rev=27930&r1=27929&r2=27930&view=diff
Modified:
trunk/test_suite/shared_data/frame_order/cam/pseudo_ellipse_torsionless/frame_order.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/cam/pseudo_ellipse_torsionless/frame_order.py?rev=27930&r1=27929&r2=27930&view=diff
Modified: trunk/test_suite/shared_data/frame_order/cam/rotor2/axis.pdb
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/cam/rotor2/axis.pdb?rev=27930&r1=27929&r2=27930&view=diff
Modified: trunk/test_suite/shared_data/frame_order/cam/rotor2/frame_order.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/cam/rotor2/frame_order.py?rev=27930&r1=27929&r2=27930&view=diff
Modified:
trunk/test_suite/shared_data/frame_order/cam/rotor2/frame_order_matrix
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/cam/rotor2/frame_order_matrix?rev=27930&r1=27929&r2=27930&view=diff
Modified:
trunk/test_suite/shared_data/frame_order/cam/rotor2/generate_distribution.bz2
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/cam/rotor2/generate_distribution.bz2?rev=27930&r1=27929&r2=27930&view=diff
Modified:
trunk/test_suite/shared_data/frame_order/cam/rotor2/generate_distribution.log.bz2
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/cam/rotor2/generate_distribution.log.bz2?rev=27930&r1=27929&r2=27930&view=diff
Modified:
trunk/test_suite/shared_data/frame_order/cam/rotor2/generate_distribution.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/cam/rotor2/generate_distribution.py?rev=27930&r1=27929&r2=27930&view=diff
Modified: trunk/test_suite/shared_data/frame_order/cam/rotor2/pcs_dy.txt
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/cam/rotor2/pcs_dy.txt?rev=27930&r1=27929&r2=27930&view=diff
Modified:
trunk/test_suite/shared_data/frame_order/cam/rotor2/pcs_dy_subset.txt
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/cam/rotor2/pcs_dy_subset.txt?rev=27930&r1=27929&r2=27930&view=diff
Modified: trunk/test_suite/shared_data/frame_order/cam/rotor2/pcs_er.txt
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/cam/rotor2/pcs_er.txt?rev=27930&r1=27929&r2=27930&view=diff
Modified:
trunk/test_suite/shared_data/frame_order/cam/rotor2/pcs_er_subset.txt
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/cam/rotor2/pcs_er_subset.txt?rev=27930&r1=27929&r2=27930&view=diff
Modified: trunk/test_suite/shared_data/frame_order/cam/rotor2/pcs_tb.txt
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/cam/rotor2/pcs_tb.txt?rev=27930&r1=27929&r2=27930&view=diff
Modified:
trunk/test_suite/shared_data/frame_order/cam/rotor2/pcs_tb_subset.txt
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/cam/rotor2/pcs_tb_subset.txt?rev=27930&r1=27929&r2=27930&view=diff
Modified: trunk/test_suite/shared_data/frame_order/cam/rotor2/pcs_tm.txt
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/cam/rotor2/pcs_tm.txt?rev=27930&r1=27929&r2=27930&view=diff
Modified:
trunk/test_suite/shared_data/frame_order/cam/rotor2/pcs_tm_subset.txt
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/cam/rotor2/pcs_tm_subset.txt?rev=27930&r1=27929&r2=27930&view=diff
Modified: trunk/test_suite/shared_data/frame_order/cam/rotor2/rdc_dy.txt
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/cam/rotor2/rdc_dy.txt?rev=27930&r1=27929&r2=27930&view=diff
Modified: trunk/test_suite/shared_data/frame_order/cam/rotor2/rdc_er.txt
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/cam/rotor2/rdc_er.txt?rev=27930&r1=27929&r2=27930&view=diff
Modified: trunk/test_suite/shared_data/frame_order/cam/rotor2/rdc_tb.txt
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/cam/rotor2/rdc_tb.txt?rev=27930&r1=27929&r2=27930&view=diff
Modified: trunk/test_suite/shared_data/frame_order/cam/rotor2/rdc_tm.txt
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/cam/rotor2/rdc_tm.txt?rev=27930&r1=27929&r2=27930&view=diff
Modified:
trunk/test_suite/shared_data/frame_order/cam/rotor_2_state/frame_order.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/cam/rotor_2_state/frame_order.py?rev=27930&r1=27929&r2=27930&view=diff
Modified:
trunk/test_suite/shared_data/frame_order/cam/rotor_small_angle/frame_order.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/cam/rotor_small_angle/frame_order.py?rev=27930&r1=27929&r2=27930&view=diff
Modified: trunk/test_suite/system_tests/frame_order.py
[... 2 lines stripped ...]
r27930 - in /trunk: ./ test_suite/shared_data/frame_order/cam/free_rotor/ test_suite/shared_data/frame_order/cam/free_rotor2...