Author: bugman Date: Thu Feb 18 19:09:59 2010 New Revision: 10759 URL: http://svn.gna.org/viewcvs/relax?rev=10759&view=rev Log: Merged revisions 10330,10404,10431-10435,10443,10450,10461-10462,10611-10612,10626-10631,10645,10652,10668-10671,10674,10676,10680,10684,10688-10689,10691,10694,10699,10703-10704,10708-10754 via svnmerge from svn+ssh://bugman@xxxxxxxxxxx/svn/relax/1.3 ........ r10330 | bugman | 2010-01-25 21:01:23 +0100 (Mon, 25 Jan 2010) | 3 lines As a precaution, the spins will always be named in the automatic model-free protocol. ........ r10404 | bugman | 2010-01-26 18:38:14 +0100 (Tue, 26 Jan 2010) | 3 lines The generic_fns.state.save_state() pickle arg now defaults to False. ........ r10431 | bugman | 2010-01-27 12:54:10 +0100 (Wed, 27 Jan 2010) | 7 lines Epydoc is now documenting everything! The whitelist system of selected what to document was not working! Too many packages are changing, especially in the branches. Therefore absolutely everything is now being documented, including the test suite. This will allow all new packages to be automatically documented. ........ r10432 | bugman | 2010-01-27 13:01:21 +0100 (Wed, 27 Jan 2010) | 3 lines Epydoc fixes for the dauvergne_protocol module docstring. ........ r10433 | bugman | 2010-01-27 13:32:04 +0100 (Wed, 27 Jan 2010) | 3 lines Epydoc fixes throughout the 'data' package. ........ r10434 | bugman | 2010-01-27 13:33:11 +0100 (Wed, 27 Jan 2010) | 3 lines Epydoc fixes for the 'opendx' package. ........ r10435 | bugman | 2010-01-27 13:42:02 +0100 (Wed, 27 Jan 2010) | 3 lines Epydoc fixes throughout the test suite. ........ r10443 | bugman | 2010-01-27 17:22:00 +0100 (Wed, 27 Jan 2010) | 3 lines The generic_fns.state.save_state() function can now have the verbosity level changed. ........ r10450 | bugman | 2010-01-27 18:24:53 +0100 (Wed, 27 Jan 2010) | 5 lines Variable name fix for the from_xml() method. relax_node should have been called pipe_node! ........ r10461 | bugman | 2010-01-28 09:37:58 +0100 (Thu, 28 Jan 2010) | 3 lines The generic_fns.state.load_state() function can now have the verbosity level changed. ........ r10462 | bugman | 2010-01-28 09:38:30 +0100 (Thu, 28 Jan 2010) | 3 lines Epydoc fix for generic_fns.state.save_state(). Verbosity is a keyword arg! ........ r10611 | bugman | 2010-02-01 23:36:57 +0100 (Mon, 01 Feb 2010) | 5 lines Bug fix for the running of the test suite. The interpreter _on() and _off() methods are now called on() and off()! ........ r10612 | bugman | 2010-02-02 00:19:55 +0100 (Tue, 02 Feb 2010) | 3 lines Switched from using a cone angle to using an order parameter in the isotropic cone frame order model. ........ r10626 | bugman | 2010-02-03 11:22:00 +0100 (Wed, 03 Feb 2010) | 5 lines Added the stub function maths_fns.order_parameters.iso_cone_S_to_cos_theta(). This will be used to convert the order parameter S into the cosine of the cone angle. ........ r10627 | bugman | 2010-02-03 18:00:17 +0100 (Wed, 03 Feb 2010) | 16 lines Redesigned get_intro_string() to return a container of different strings. The method is now called get_intro_text() and returns a container with the following str objects: - title: The program title 'relax' - version: For example 'repository checkout' or '1.3.8'. - desc: The short program description. - copyright: A list of copyright statements. - licence: Text pertaining to the licencing. - errors: A list of import errors. This is being abstracted so that the different UIs can use this differently. The prompt/script can word wrap to 100 char (80 char in Windows), and print this to stdout. The GUI can use this in the about prompt and not print to stdout. Other interfaces can use this in any other way. And the information content can be expanded for different purposes. ........ r10628 | bugman | 2010-02-03 18:09:01 +0100 (Wed, 03 Feb 2010) | 6 lines Shifted the introductory text object into its own module. This makes the use of this object more flexible as anything and any part of the program can import it. ........ r10629 | bugman | 2010-02-03 18:15:59 +0100 (Wed, 03 Feb 2010) | 5 lines Shifted the spacing() method from relax to the intro module and renamed it to centre(). The docstring has also been expanded to include epydoc tags. ........ r10630 | bugman | 2010-02-03 18:26:28 +0100 (Wed, 03 Feb 2010) | 6 lines The introductory text for the prompt/script based interface is now recreated. The _build_intro_text() method has been added to replicate the formatting of the deleted get_intro_text() method of the main relax class. This formatting is only to be used in these 2 UIs. ........ r10631 | bugman | 2010-02-03 18:28:49 +0100 (Wed, 03 Feb 2010) | 7 lines Changed the program description again. The program is now described as "Molecular dynamics by NMR data analysis". This takes into account that this is for proteins, RNA, DNA, organic molecules, sugars, etc., and for relaxation data, RDCs, PCSs, NOEs, and all NMR data. ........ r10645 | bugman | 2010-02-04 17:33:24 +0100 (Thu, 04 Feb 2010) | 3 lines Added the website and a long description to the Intro_text container. ........ r10652 | bugman | 2010-02-04 18:31:37 +0100 (Thu, 04 Feb 2010) | 7 lines Better UI separation in the Intro_text descriptions. The 'help' assistance message has been shifted directly into prompt.interpreter as it is only part of the prompt/script interface. The GPL message has been changed to specify that it is at the prompt that you type GPL. ........ r10668 | bugman | 2010-02-05 17:54:15 +0100 (Fri, 05 Feb 2010) | 5 lines Renamed the intro.Intro_text class to info.Info_box. This is used for introduction strings, but can be used at any point in relax as well. ........ r10669 | bugman | 2010-02-05 18:14:30 +0100 (Fri, 05 Feb 2010) | 3 lines Updated the d'Auvergne and Gooley, 2008 references to have the full medline info. ........ r10670 | bugman | 2010-02-05 19:56:18 +0100 (Fri, 05 Feb 2010) | 3 lines Fixes for the d'Auvergne and Gooley, 2008 references. ........ r10671 | bugman | 2010-02-05 19:58:02 +0100 (Fri, 05 Feb 2010) | 5 lines References pertaining to relax have been added to the info box container. Each reference is a container placed within the 'bib' dictionary of the info box class. ........ r10674 | bugman | 2010-02-06 01:15:52 +0100 (Sat, 06 Feb 2010) | 3 lines Created the reference base class 'Ref' and added cite_short() to build a short citation. ........ r10676 | bugman | 2010-02-06 01:34:06 +0100 (Sat, 06 Feb 2010) | 3 lines Fixes for some journal titles. Periods have been added. ........ r10680 | bugman | 2010-02-06 02:16:35 +0100 (Sat, 06 Feb 2010) | 6 lines Created the module for the automatic relaxation curve fitting protocol. This should better help define the API interface between the UIs and the core, allowing all UIs to benefit from advances in this code base. ........ r10684 | bugman | 2010-02-06 02:52:44 +0100 (Sat, 06 Feb 2010) | 5 lines A couple of fixes for the Relax_fit auto analysis class. The interpreter was not being imported and a class variable was missing the 'self.' part! ........ r10688 | bugman | 2010-02-09 11:36:44 +0100 (Tue, 09 Feb 2010) | 5 lines Added support for using Me pseudo-atom RDCs. This follows the method of Verdier, et al., JMR, 2003, 163, 353-359. ........ r10689 | bugman | 2010-02-11 14:26:13 +0100 (Thu, 11 Feb 2010) | 3 lines Added the cite_html() method to the citation base class to produce a HTML formatted citation. ........ r10691 | bugman | 2010-02-11 15:03:14 +0100 (Thu, 11 Feb 2010) | 5 lines Fix for the cite_html() method. The hyperlinks were incorrectly formed. ........ r10694 | bugman | 2010-02-12 10:50:17 +0100 (Fri, 12 Feb 2010) | 5 lines Fix for the iso cone frame order order parameter. The c11^2, c12^2, c21^2 and c22^2 element equations were incorrect. ........ r10699 | bugman | 2010-02-16 11:01:35 +0100 (Tue, 16 Feb 2010) | 5 lines Fix for the Lipari and Szabo reference information. The classes were not being instantiated. ........ r10703 | bugman | 2010-02-16 14:16:23 +0100 (Tue, 16 Feb 2010) | 5 lines The proper function from the order_parameters module is being called to calc the cone angle. This allows the code to operate, but the function is not yet implemented. ........ r10704 | bugman | 2010-02-16 14:38:47 +0100 (Tue, 16 Feb 2010) | 5 lines Fix for the cite_html() bibliography method. The <em> tag was not being closed! ........ r10708 | bugman | 2010-02-18 10:47:55 +0100 (Thu, 18 Feb 2010) | 3 lines Alphabetical ordering of the rotation matrix module functions. ........ r10709 | bugman | 2010-02-18 10:59:41 +0100 (Thu, 18 Feb 2010) | 3 lines Added the tilt and torsion angle convention conversions to and from rotation matrices. ........ r10710 | bugman | 2010-02-18 11:41:19 +0100 (Thu, 18 Feb 2010) | 6 lines Shifted the RDC and PCS Q-factor calculation code. The methods previously in the N-state model specific code have been converted to functions of the generic_fns.rdc and generic_fns.pcs modules. ........ r10711 | bugman | 2010-02-18 13:24:04 +0100 (Thu, 18 Feb 2010) | 6 lines The Q-factor calculation functions can now accept a spin_id arg. As there can now be data problems, the functions check if there is any selected spins looped over, that the is RDC/PCS data, and that there is back-calculated RDC/PCS data. ........ r10712 | bugman | 2010-02-18 13:27:07 +0100 (Thu, 18 Feb 2010) | 5 lines Created the rdc.calc_q_factors() and pcs.calc_q_factors() user functions. The back-calculated RDC/PCS data must first be generated by the specific code. ........ r10713 | bugman | 2010-02-18 13:27:30 +0100 (Thu, 18 Feb 2010) | 3 lines Docstring fix for pcs.calc_q_factors(). ........ r10714 | bugman | 2010-02-18 13:35:14 +0100 (Thu, 18 Feb 2010) | 3 lines Added a directory for the unit tests of the modules of the auto_analyses package. ........ r10715 | bugman | 2010-02-18 13:36:13 +0100 (Thu, 18 Feb 2010) | 3 lines Copied the __init__.py unit tests module from the _specific_fns directory. ........ r10716 | bugman | 2010-02-18 13:38:32 +0100 (Thu, 18 Feb 2010) | 3 lines Added a __ini__ module to the _auto_analyses unit test package. ........ r10717 | bugman | 2010-02-18 13:39:02 +0100 (Thu, 18 Feb 2010) | 3 lines Modified the _auto_analyses.test___init__ module for the auto_analyses package. ........ r10718 | bugman | 2010-02-18 13:51:40 +0100 (Thu, 18 Feb 2010) | 6 lines Added to the auto_analyses the script for determining relative stereochemistry of organic molecules. This code corresponds to a paper in press. The script will need to be modified to function as an auto-analysis, and the actual configuration file turned into the real script. ........ r10719 | bugman | 2010-02-18 13:53:39 +0100 (Thu, 18 Feb 2010) | 5 lines Added the relative stereochemistry analysis configuration file. This will be converted into a relax script. ........ r10720 | bugman | 2010-02-18 13:54:12 +0100 (Thu, 18 Feb 2010) | 3 lines Renamed the stereochem_analysis_config.py file to the stereochem_analysis.py relax script. ........ r10721 | bugman | 2010-02-18 14:04:02 +0100 (Thu, 18 Feb 2010) | 5 lines Converted stereochem_analysis.py into a true relax script. This now calls the auto_analyses.stereochem_analysi code. ........ r10722 | bugman | 2010-02-18 14:10:07 +0100 (Thu, 18 Feb 2010) | 5 lines Modified the script so that __init__ sets up the class and run() executes the analysis. This is not implemented on the other side yet. ........ r10723 | bugman | 2010-02-18 14:11:26 +0100 (Thu, 18 Feb 2010) | 3 lines Added a copyright notice to the stereochem_analysis.py sample script. ........ r10724 | bugman | 2010-02-18 14:12:28 +0100 (Thu, 18 Feb 2010) | 3 lines Added a copyright notice to the stereochem_analysis auto-analysis. ........ r10725 | bugman | 2010-02-18 14:12:52 +0100 (Thu, 18 Feb 2010) | 3 lines Module docstring changes. This is no longer a script! ........ r10726 | bugman | 2010-02-18 14:13:49 +0100 (Thu, 18 Feb 2010) | 5 lines Removed some unused code and comments at the top of the ex-script. A config file is no longer read. ........ r10727 | bugman | 2010-02-18 14:14:16 +0100 (Thu, 18 Feb 2010) | 3 lines Renamed StereoAnalysis to Stereochem_analysis and added 'relative' to the class docstring. ........ r10728 | bugman | 2010-02-18 14:17:07 +0100 (Thu, 18 Feb 2010) | 5 lines Separated the stereochem_analysis auto-analysis execution into the run() method. This leaves __init__() with the job of setting up the class. ........ r10729 | bugman | 2010-02-18 14:19:13 +0100 (Thu, 18 Feb 2010) | 3 lines Removed the class instantiation from the auto_analyses.stereochem_analysis module. ........ r10730 | bugman | 2010-02-18 14:25:05 +0100 (Thu, 18 Feb 2010) | 3 lines The __init__() method now accepts all the keyword args and stores them in the class namespace. ........ r10731 | bugman | 2010-02-18 14:30:35 +0100 (Thu, 18 Feb 2010) | 3 lines Converted the all-caps module variables into lower case class variables. ........ r10732 | bugman | 2010-02-18 14:31:58 +0100 (Thu, 18 Feb 2010) | 3 lines Fix for the stereochem_analysis.py sample script - the instantiated class run() method must be run! ........ r10733 | bugman | 2010-02-18 14:43:04 +0100 (Thu, 18 Feb 2010) | 3 lines The interpreter is now imported and set up. User function calls are now passed through this class. ........ r10734 | bugman | 2010-02-18 14:43:39 +0100 (Thu, 18 Feb 2010) | 3 lines Missing import of pi. ........ r10735 | bugman | 2010-02-18 15:03:55 +0100 (Thu, 18 Feb 2010) | 3 lines Added a directory to the test suite data for holding phthalic acid structures. ........ r10736 | bugman | 2010-02-18 15:13:23 +0100 (Thu, 18 Feb 2010) | 3 lines Updated the package __all__ list to include all modules. ........ r10737 | bugman | 2010-02-18 15:57:22 +0100 (Thu, 18 Feb 2010) | 3 lines Shifted the Gromacs phthalic acid structure. ........ r10738 | bugman | 2010-02-18 16:32:06 +0100 (Thu, 18 Feb 2010) | 5 lines A results directory can now be specified in the stereochem_analysis auto-analysis. This is not being used yet. ........ r10739 | bugman | 2010-02-18 16:34:08 +0100 (Thu, 18 Feb 2010) | 3 lines The cwd is used if no results_dir arg is given. ........ r10740 | bugman | 2010-02-18 16:48:48 +0100 (Thu, 18 Feb 2010) | 3 lines The stereochem_analysis auto-analysis is now placing all generated files into the desired results dir. ........ r10741 | bugman | 2010-02-18 16:53:13 +0100 (Thu, 18 Feb 2010) | 5 lines STDOUT is now being restored after each stage. STDOUT was being lost if logging was turned on! ........ r10742 | bugman | 2010-02-18 17:05:55 +0100 (Thu, 18 Feb 2010) | 5 lines The Grace plots are now being created. The sorted results files were not been checked for in the results directory. ........ r10743 | bugman | 2010-02-18 17:08:35 +0100 (Thu, 18 Feb 2010) | 5 lines Added a few Gromacs QM/MM snapshots. This will be used for a stereochemistry analysis system test. ........ r10744 | bugman | 2010-02-18 17:10:22 +0100 (Thu, 18 Feb 2010) | 3 lines Added the phthalic acid RDC data aligned in a PAN gel. ........ r10745 | bugman | 2010-02-18 17:12:26 +0100 (Thu, 18 Feb 2010) | 3 lines Created a directory for collecting all N-state model system test scripts together. ........ r10746 | bugman | 2010-02-18 17:16:25 +0100 (Thu, 18 Feb 2010) | 3 lines Shifted all the N-state model scripts into their directory. ........ r10747 | bugman | 2010-02-18 17:30:01 +0100 (Thu, 18 Feb 2010) | 3 lines Added a system test script for testing the relative stereochemistry analysis. ........ r10748 | bugman | 2010-02-18 17:33:34 +0100 (Thu, 18 Feb 2010) | 5 lines Fixes for all the N-state model system tests. The scripts were moved to a sub-directory! ........ r10749 | bugman | 2010-02-18 17:44:15 +0100 (Thu, 18 Feb 2010) | 3 lines Fixes for the NOE restraint system tests as these involve the N-state model. ........ r10750 | bugman | 2010-02-18 18:04:59 +0100 (Thu, 18 Feb 2010) | 3 lines Enabled the relative stereochemistry analysis system test. ........ r10751 | bugman | 2010-02-18 18:05:15 +0100 (Thu, 18 Feb 2010) | 3 lines Bug fix for the snapshot paths. ........ r10752 | bugman | 2010-02-18 18:06:27 +0100 (Thu, 18 Feb 2010) | 3 lines Another fix for the stereochem_analysis system test, the results dir is now in ds.tmpdir. ........ r10753 | bugman | 2010-02-18 18:24:33 +0100 (Thu, 18 Feb 2010) | 3 lines Fixes for STDOUT control in the auto_analyses.stereochem_analysis module. ........ r10754 | bugman | 2010-02-18 18:43:29 +0100 (Thu, 18 Feb 2010) | 3 lines Added checks for all of the results files being present in the tmp directory. ........ Added: branches/multi_processor_merge/auto_analyses/relax_fit.py - copied unchanged from r10754, 1.3/auto_analyses/relax_fit.py branches/multi_processor_merge/auto_analyses/stereochem_analysis.py - copied unchanged from r10754, 1.3/auto_analyses/stereochem_analysis.py branches/multi_processor_merge/info.py - copied unchanged from r10754, 1.3/info.py branches/multi_processor_merge/maths_fns/order_parameters.py - copied unchanged from r10754, 1.3/maths_fns/order_parameters.py branches/multi_processor_merge/sample_scripts/stereochem_analysis.py - copied unchanged from r10754, 1.3/sample_scripts/stereochem_analysis.py branches/multi_processor_merge/test_suite/shared_data/rdc_data/ - copied from r10754, 1.3/test_suite/shared_data/rdc_data/ branches/multi_processor_merge/test_suite/shared_data/structures/phthalic_acid/ - copied from r10754, 1.3/test_suite/shared_data/structures/phthalic_acid/ branches/multi_processor_merge/test_suite/system_tests/scripts/n_state_model/ - copied from r10754, 1.3/test_suite/system_tests/scripts/n_state_model/ branches/multi_processor_merge/test_suite/unit_tests/_auto_analyses/ - copied from r10754, 1.3/test_suite/unit_tests/_auto_analyses/ Removed: branches/multi_processor_merge/test_suite/shared_data/structures/gromacs_phthalic_acid.pdb branches/multi_processor_merge/test_suite/system_tests/scripts/5_state_xz.py branches/multi_processor_merge/test_suite/system_tests/scripts/align_fit.py branches/multi_processor_merge/test_suite/system_tests/scripts/lactose_n_state.py branches/multi_processor_merge/test_suite/system_tests/scripts/phthalic_acid_noes.py Modified: branches/multi_processor_merge/ (props changed) branches/multi_processor_merge/auto_analyses/__init__.py branches/multi_processor_merge/auto_analyses/dauvergne_protocol.py branches/multi_processor_merge/data/__init__.py branches/multi_processor_merge/data/align_tensor.py branches/multi_processor_merge/data/diff_tensor.py branches/multi_processor_merge/data/pipe_container.py branches/multi_processor_merge/data/relax_xml.py branches/multi_processor_merge/docs/latex/bibliography.bib branches/multi_processor_merge/generic_fns/pcs.py branches/multi_processor_merge/generic_fns/rdc.py branches/multi_processor_merge/generic_fns/state.py branches/multi_processor_merge/maths_fns/__init__.py branches/multi_processor_merge/maths_fns/frame_order.py branches/multi_processor_merge/maths_fns/frame_order_matrix_ops.py [... 132 lines stripped ...]