Author: bugman
Date: Wed Feb 15 11:19:44 2012
New Revision: 15339
URL: http://svn.gna.org/viewcvs/relax?rev=15339&view=rev
Log:
Redesigned the test data for the frame order models.
A base script for all models, 'generate_base.py', is now used to create all
of the structural data
and to back-calculate the RDC and PCS data. Rather than loading and rotating
one structure per
state, the script now rotates the spin specific vectors and atomic positions.
This allows sampling
of up to 1e6 states to create very accurate debugging data.
All of the README files have been removed as these are repetitive. The
back_calc.py scripts and
save files have also been deleted as these are no longer used. Two new files
are created and have
been added to the repository. The file 'axis_system' has a copy of the
motional axis system and the
full precision Euler or spherical angles for the system. The file
'frame_order_matrix' contains the
exact values of the frame order matrix and will be used for debugging.
Added:
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor/axis_system
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor/frame_order_matrix
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/generate_base.py
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone/axis_system
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone/frame_order_matrix
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor/axis_system
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor/frame_order_matrix
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor2/axis_system
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor2/frame_order_matrix
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/pseudo_ellipse/axis_system
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/pseudo_ellipse/frame_order_matrix
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/axis_system
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order_matrix
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/pseudo_ellipse_torsionless/axis_system
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/pseudo_ellipse_torsionless/frame_order_matrix
Removed:
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor/README
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor/back_calc.bz2
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor/back_calc.py
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor2/README
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor2/back_calc.bz2
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor2/back_calc.py
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone/README
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone/back_calc.py
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor/README
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor/back_calc.py
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor2/README
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor2/back_calc.py
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/README
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/back_calc.py
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/pseudo_ellipse/README
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/pseudo_ellipse/back_calc.py
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/README
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/back_calc.py
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/pseudo_ellipse_torsionless/README
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/pseudo_ellipse_torsionless/back_calc.py
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/rigid/back_calc.bz2
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/rigid/back_calc.py
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/rotor/README
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/rotor/back_calc.bz2
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/rotor/back_calc.py
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/rotor2/README
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/rotor2/back_calc.bz2
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/rotor2/back_calc.py
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/rotor_2_state/README
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/rotor_2_state/back_calc.bz2
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/rotor_2_state/back_calc.py
Modified:
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/README
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor/animate.py
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor/distribution.pdb.gz
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor/generate_distribution.py
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor/pcs_dy.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor/pcs_er.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor/pcs_tb.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor/pcs_tm.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor/rdc_dy.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor/rdc_er.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor/rdc_tb.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor/rdc_tm.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor2/generate_distribution.py
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone/axis.pdb
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone/generate_distribution.log.bz2
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone/generate_distribution.py
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone/pcs_dy.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone/pcs_er.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone/pcs_tb.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone/pcs_tm.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone/rdc_dy.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone/rdc_er.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone/rdc_tb.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone/rdc_tm.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor/axis.pdb
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor/generate_distribution.log.bz2
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor/generate_distribution.py
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor/pcs_dy.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor/pcs_er.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor/pcs_tb.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor/pcs_tm.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor/rdc_dy.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor/rdc_er.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor/rdc_tb.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor/rdc_tm.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor2/generate_distribution.log.bz2
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor2/generate_distribution.py
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor2/pcs_dy.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor2/pcs_er.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor2/pcs_tb.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor2/pcs_tm.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor2/rdc_dy.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor2/rdc_er.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor2/rdc_tb.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor2/rdc_tm.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/axis.pdb
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/generate_distribution.log.bz2
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/generate_distribution.py
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/pcs_dy.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/pcs_er.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/pcs_tb.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/pcs_tm.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/rdc_dy.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/rdc_er.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/rdc_tb.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/rdc_tm.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/opt_stats
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/pseudo_ellipse/generate_distribution.log.bz2
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/pseudo_ellipse/generate_distribution.py
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/pseudo_ellipse/pcs_dy.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/pseudo_ellipse/pcs_er.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/pseudo_ellipse/pcs_tb.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/pseudo_ellipse/pcs_tm.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/pseudo_ellipse/rdc_dy.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/pseudo_ellipse/rdc_er.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/pseudo_ellipse/rdc_tb.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/pseudo_ellipse/rdc_tm.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/generate_distribution.log.bz2
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/generate_distribution.py
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/pcs_dy.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/pcs_er.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/pcs_tb.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/pcs_tm.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/rdc_dy.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/rdc_er.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/rdc_tb.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/rdc_tm.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/pseudo_ellipse_torsionless/generate_distribution.log.bz2
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/pseudo_ellipse_torsionless/generate_distribution.py
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/pseudo_ellipse_torsionless/pcs_dy.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/pseudo_ellipse_torsionless/pcs_er.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/pseudo_ellipse_torsionless/pcs_tb.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/pseudo_ellipse_torsionless/pcs_tm.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/pseudo_ellipse_torsionless/rdc_dy.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/pseudo_ellipse_torsionless/rdc_er.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/pseudo_ellipse_torsionless/rdc_tb.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/pseudo_ellipse_torsionless/rdc_tm.txt
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/rotor/generate_distribution.py
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/rotor2/generate_distribution.py
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/rotor_2_state/generate_distribution.py
[This mail would be too long, it was shortened to contain the URLs only.]
Modified:
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/README
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/test_suite/shared_data/frame_order/cam/README?rev=15339&r1=15338&r2=15339&view=diff
Removed:
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor/README
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor/README?rev=15338&view=auto
Modified:
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor/animate.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor/animate.py?rev=15339&r1=15338&r2=15339&view=diff
Added:
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor/axis_system
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor/axis_system?rev=15339&view=auto
Removed:
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor/back_calc.bz2
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor/back_calc.bz2?rev=15338&view=auto
Removed:
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor/back_calc.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor/back_calc.py?rev=15338&view=auto
Modified:
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor/distribution.pdb.gz
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor/distribution.pdb.gz?rev=15339&r1=15338&r2=15339&view=diff
Added:
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor/frame_order_matrix
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor/frame_order_matrix?rev=15339&view=auto
Modified:
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor/generate_distribution.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor/generate_distribution.py?rev=15339&r1=15338&r2=15339&view=diff
Modified:
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor/pcs_dy.txt
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor/pcs_dy.txt?rev=15339&r1=15338&r2=15339&view=diff
Modified:
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor/pcs_er.txt
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor/pcs_er.txt?rev=15339&r1=15338&r2=15339&view=diff
Modified:
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor/pcs_tb.txt
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor/pcs_tb.txt?rev=15339&r1=15338&r2=15339&view=diff
Modified:
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor/pcs_tm.txt
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor/pcs_tm.txt?rev=15339&r1=15338&r2=15339&view=diff
Modified:
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor/rdc_dy.txt
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor/rdc_dy.txt?rev=15339&r1=15338&r2=15339&view=diff
Modified:
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor/rdc_er.txt
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor/rdc_er.txt?rev=15339&r1=15338&r2=15339&view=diff
Modified:
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor/rdc_tb.txt
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor/rdc_tb.txt?rev=15339&r1=15338&r2=15339&view=diff
Modified:
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor/rdc_tm.txt
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor/rdc_tm.txt?rev=15339&r1=15338&r2=15339&view=diff
Removed:
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor2/README
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor2/README?rev=15338&view=auto
Removed:
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/free_rotor2/back_calc.bz2
[... 353 lines stripped ...]
r15339 - in /branches/frame_order_testing/test_suite/shared_data/frame_order/cam: ./ free_rotor/ free_rotor2/ iso_cone/ iso_...