Merged revisions 10878-10879,10881-10884,10937-10958,10961-10990 via svnmerge from
svn+ssh://michaelbieri@.../svn/relax/1.3
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r10878 | bugman | 2010-02-24 09:43:16 +1100 (Mit, 24 Feb 2010) | 3 lines
Added the DOI number for the d'Auvergne and Gooley 2003 ref.
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r10879 | bugman | 2010-02-24 10:12:17 +1100 (Mit, 24 Feb 2010) | 6 lines
Expanded the references to include a number of new variables.
These include 'type', 'status', 'journal_full', and 'author2'. These will be used mainly in the
BMRB branch.
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r10881 | bugman | 2010-02-24 10:37:37 +1100 (Mit, 24 Feb 2010) | 3 lines
Added defaults values of None for the ref class variables.
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r10882 | bugman | 2010-02-24 10:40:51 +1100 (Mit, 24 Feb 2010) | 3 lines
Added the Sparky reference.
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r10883 | bugman | 2010-02-24 11:00:01 +1100 (Mit, 24 Feb 2010) | 5 lines
Added a __getattr__() method for generating variables on the fly.
This is being used to create the 'page_first' and 'page_last' objects.
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r10884 | bugman | 2010-02-24 11:20:46 +1100 (Mit, 24 Feb 2010) | 3 lines
Added the NMRPipe reference.
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r10937 | bugman | 2010-02-25 22:36:30 +1100 (Don, 25 Feb 2010) | 10 lines
Addition of the relax status singleton object.
See https://mail.gna.org/public/relax-devel/2010-01/msg00094.html and other related posts in the
thread.
The idea is that various parts of relax deposit status information into here that other parts of
relax can then use. For example the Monte Carlo code can place the current simulation number in
there while the relax GUI controller can read these values.
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r10938 | bugman | 2010-02-25 23:52:35 +1100 (Don, 25 Feb 2010) | 6 lines
The Monte Carlo simulation number is now present in the status singleton.
The value of status.mc_number is set to the simulation number (starting at 0) and at the end is
reset to None.
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r10939 | bugman | 2010-02-26 00:37:11 +1100 (Fre, 26 Feb 2010) | 11 lines
All of the relevant status information about the dAuvergne_protocol auto-analysis is being stored.
This includes:
status.dAuvergne_protocol.diff_model = None # The global diffusion model.
status.dAuvergne_protocol.round = None # The round of optimisation, i.e. the global iteration.
status.dAuvergne_protocol.mf_models = None # The list of model-free models for optimisation, i.e. the global iteration.
status.dAuvergne_protocol.local_mf_models = None # The list of model-free local tm models for optimisation, i.e. the global iteration.
status.dAuvergne_protocol.current_model = None # The current model-free model.
status.dAuvergne_protocol.convergence = False # The convergence of the global model.
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r10940 | bugman | 2010-02-26 00:59:08 +1100 (Fre, 26 Feb 2010) | 7 lines
Bug fix and updates to the generic_fns.angles.wrap_angles() function.
This was not wrapping correctly when the window was not between 0 and 2pi. Epydoc tags have been
added to the docstring, the window size can now be specified and is checked against the bounds as a
sanity check, and comments have been added all over.
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r10941 | bugman | 2010-02-26 01:15:09 +1100 (Fre, 26 Feb 2010) | 5 lines
Fix for a bug introduced in the last revision (r10940).
This affects the spherical angles used to define the spheroidal diffusion tensor major axis.
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r10942 | bugman | 2010-02-26 01:16:53 +1100 (Fre, 26 Feb 2010) | 5 lines
Added a new function fold_spherical_angles() for removing symmetry from spherical angles.
This will be useful for future use of these angles.
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r10943 | bugman | 2010-02-26 01:19:38 +1100 (Fre, 26 Feb 2010) | 5 lines
The fold_spherical_angles() performs a second wrapping in case the angles shift out of the window.
Window size checks have also been added.
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r10944 | bugman | 2010-02-26 01:25:02 +1100 (Fre, 26 Feb 2010) | 5 lines
Added default lower and upper bounds to fold_spherical_angles().
More epydoc tags have been added.
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r10945 | bugman | 2010-02-26 01:31:51 +1100 (Fre, 26 Feb 2010) | 3 lines
The spheroidal diffusion tensor major axis angles are now folded using angles.fold_spherical_angles().
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r10946 | bugman | 2010-02-26 01:55:32 +1100 (Fre, 26 Feb 2010) | 3 lines
Fix for the angles system test for the new folding of the spherical angles.
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r10947 | bugman | 2010-02-26 02:37:43 +1100 (Fre, 26 Feb 2010) | 7 lines
Removed the iteration count check in the test_opt_rigid_rand_rot() system test.
This number is different on a PowerPC chip with Mac OS X, even if the parameter values are
identical. This was identified by Jack Howarth (howarth att bromo dot med dot uc dot edu) in the
post https://mail.gna.org/public/relax-users/2010-02/msg00025.html.
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r10948 | bugman | 2010-02-27 02:36:59 +1100 (Sam, 27 Feb 2010) | 9 lines
Partially removed the need for Fink specific modifications.
This removes the need for the patch given by Jack Howarth <howarth att bromo dot med dot uc dot edu>
in the message https://mail.gna.org/public/relax-users/2010-02/msg00031.html.
A similar python specific path was being used to find Python.h on all architectures, so the include
path was copied and modified to be a bin path.
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r10949 | bugman | 2010-03-09 21:06:06 +1100 (Die, 09 Mär 2010) | 6 lines
Bug fix for the N-state model cone PDB creation _cone_pdb() method.
The internal structural API had changed. structure.add_struct() is now called
structure.add_molecule().
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r10950 | bugman | 2010-03-09 21:11:05 +1100 (Die, 09 Mär 2010) | 5 lines
Fix for the N-state model user function n_state_model.cone_pdb().
This was not calling the correct method.
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r10951 | bugman | 2010-03-09 21:15:26 +1100 (Die, 09 Mär 2010) | 5 lines
Removed the pipe test from the pymol.cone_pdb() user function.
This check is not necessary as a data pipe is not needed for this.
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r10952 | bugman | 2010-03-09 21:44:48 +1100 (Die, 09 Mär 2010) | 5 lines
Added a new module for holding class objects defining different cone types.
This currently contains the Iso_cone class with the simple method phi_max() to return the cone edge.
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r10953 | bugman | 2010-03-09 21:50:48 +1100 (Die, 09 Mär 2010) | 5 lines
The cone_edge() method now calls a function to obtain the maximum polar angle.
The cone_edge() arg 'angle' has been changed to 'phi_max_fn'.
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r10954 | bugman | 2010-03-09 21:51:38 +1100 (Die, 09 Mär 2010) | 3 lines
The frame order and N-state model cone_pdb() methods now use the isotropic cone object.
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r10955 | bugman | 2010-03-09 23:14:32 +1100 (Die, 09 Mär 2010) | 3 lines
Added a new cone type in the Pseudo_elliptic class.
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r10956 | bugman | 2010-03-10 01:29:59 +1100 (Mit, 10 Mär 2010) | 3 lines
The limit_check() method has been added to the cone objects to determine if a point is inside or not.
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r10957 | bugman | 2010-03-10 05:11:18 +1100 (Mit, 10 Mär 2010) | 7 lines
Converted generate_vector_dist() to use a limit checking function and simplified the code.
The angle arrays are now returned by uniform_vect_dist_spherical_angles() so that
generate_vector_dist() can use any spherical point distribution. The max_angle arg has been changed
to limit_check so that any type of vector distribution can be created.
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r10958 | bugman | 2010-03-10 05:23:46 +1100 (Mit, 10 Mär 2010) | 5 lines
Shifted the calculation of the uniform sphere point positions into angles_uniform().
This removes this replicated code from various functions, allowing for more flexibility.
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r10961 | bugman | 2010-03-10 20:07:35 +1100 (Mit, 10 Mär 2010) | 3 lines
Modified stitch_cone_to_edge() to use the new cone limits function.
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r10962 | bugman | 2010-03-11 02:59:32 +1100 (Don, 11 Mär 2010) | 9 lines
The diffusion tensor within the PDB frame can now be specified.
This avoids all Euler angle convention problems.
-This line, and those below, will be ignored--
M prompt/diffusion_tensor.py
M generic_fns/diffusion_tensor.py
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r10963 | bugman | 2010-03-11 03:33:53 +1100 (Don, 11 Mär 2010) | 5 lines
Shifted the model-free _back_calc() method into the analysis specific API as back_calc_ri().
This is now being called by the relax_data.back_calc() user function.
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r10964 | bugman | 2010-03-11 03:38:17 +1100 (Don, 11 Mär 2010) | 3 lines
The back_calc_ri() analysis specific API method has been activated.
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r10965 | bugman | 2010-03-11 03:39:33 +1100 (Don, 11 Mär 2010) | 6 lines
Fixes for the back_calc() method.
The find_index() function was already defined (so renamed to find_ri_index()), and the analysis
specific API back_calc_ri() method was incorrectly called.
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r10966 | bugman | 2010-03-11 04:02:28 +1100 (Don, 11 Mär 2010) | 3 lines
Comment fixes - relax handles spins, not residues now.
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r10967 | bugman | 2010-03-11 04:27:06 +1100 (Don, 11 Mär 2010) | 5 lines
Fix for the back_calc_ri() API method.
Spins are now skipped if no bond vector information is present (for the spheroids and ellipsoids).
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r10968 | bugman | 2010-03-11 04:28:30 +1100 (Don, 11 Mär 2010) | 3 lines
Fix for the back_calc() function - if the back-calculation returns no value, the spin is skipped.
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r10969 | bugman | 2010-03-11 04:31:25 +1100 (Don, 11 Mär 2010) | 5 lines
Updated the generate_ri.py sample script to work with the current relax code base.
This code was old and broken. A copyright notice has been added.
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r10970 | bugman | 2010-03-11 04:45:10 +1100 (Don, 11 Mär 2010) | 3 lines
The back-calculation of Ri data via model-free and diffusion tensors has been added to the system tests.
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r10971 | bugman | 2010-03-11 06:18:42 +1100 (Don, 11 Mär 2010) | 3 lines
Added the cones module to the __all__ package list.
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r10972 | bugman | 2010-03-11 06:23:23 +1100 (Don, 11 Mär 2010) | 5 lines
Added theta_max() methods to all the isotropic cone classes.
This is for determining theta from the phi polar angle.
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r10973 | bugman | 2010-03-11 06:26:26 +1100 (Don, 11 Mär 2010) | 3 lines
Modified the cone_edge() function to add atoms for the latitude lines as well.
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r10974 | bugman | 2010-03-11 21:31:06 +1100 (Don, 11 Mär 2010) | 3 lines
Rewrote the stitch_cone_to_edge() function to handle the arbitrarily shaped cones.
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r10975 | bugman | 2010-03-11 21:46:06 +1100 (Don, 11 Mär 2010) | 3 lines
cone_pdb() now takes the new EDG residue for the cone edge into account.
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r10976 | bugman | 2010-03-11 23:36:22 +1100 (Don, 11 Mär 2010) | 3 lines
Created the new fn create_cone_pdb() which can be used to create PDB file representations of cones.
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r10977 | bugman | 2010-03-11 23:40:24 +1100 (Don, 11 Mär 2010) | 3 lines
Fix for create_cone_pdb() for when a rotation matrix is supplied.
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r10978 | bugman | 2010-03-11 23:42:36 +1100 (Don, 11 Mär 2010) | 5 lines
Bug fix for cone_edge() for when a rotation matrix is supplied.
The latitude points were not being rotated.
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r10979 | bugman | 2010-03-11 23:44:26 +1100 (Don, 11 Mär 2010) | 5 lines
Bug fix for create_cone_pdb() for when a rotation matrix is supplied.
The cone central axis was not being rotated!
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r10980 | bugman | 2010-03-11 23:45:57 +1100 (Don, 11 Mär 2010) | 3 lines
Renamed the pivot point to the apex in create_cone_pdb().
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r10981 | bugman | 2010-03-12 01:54:13 +1100 (Fre, 12 Mär 2010) | 5 lines
Various point distributions can now be used for the cone PDB representations.
This includes the original 'uniform' distribution and now the 'regular' distribution.
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r10982 | bugman | 2010-03-12 20:27:05 +1100 (Fre, 12 Mär 2010) | 3 lines
Fix for the cone_edge() function for a non-zero apex position.
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r10983 | bugman | 2010-03-12 21:43:27 +1100 (Fre, 12 Mär 2010) | 6 lines
Bug fix for back_calc_ri()!
The bug was introduced at r10967. The check for missing data was not performing correctly, causing
the Monte Carlo simulations to be stuck in an infinite loop!
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r10984 | bugman | 2010-03-12 21:55:46 +1100 (Fre, 12 Mär 2010) | 5 lines
Bug fix for the generate_vector_dist() function.
The limits function was being called even if not supplied! This change fixes that.
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r10985 | bugman | 2010-03-13 01:02:29 +1100 (Sam, 13 Mär 2010) | 5 lines
Removed the pipe check from the pymol.command() user function.
This is not necessary.
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r10986 | bugman | 2010-03-13 05:20:40 +1100 (Sam, 13 Mär 2010) | 3 lines
Added the import of pymol modules to the dependency checks.
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r10987 | bugman | 2010-03-13 05:45:37 +1100 (Sam, 13 Mär 2010) | 7 lines
Started to redesign the generic_fns.pymol module to use the pymol python package.
This involves much renaming of the PyMOL pipe object which is not the PyMOL executable object. This
attempts to use the pymol python package, and if not available PyMOL will be run from the command
line as a pipe.
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r10988 | bugman | 2010-03-13 05:49:27 +1100 (Sam, 13 Mär 2010) | 3 lines
Renamed the prompt and generic_fns pymol modules to pymol_control to avoid the clash with real PyMOL.
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r10989 | bugman | 2010-03-13 05:56:55 +1100 (Sam, 13 Mär 2010) | 5 lines
Renamed the initialised PyMOL executable object from 'pymol' to 'pymol_ob'.
This is to avoid the name clash with the pymol python package.
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r10990 | bugman | 2010-03-14 22:13:15 +1100 (Son, 14 Mär 2010) | 3 lines
Added a series of new cone types to generic_fns.structure.cones.
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