Author: bugman Date: Sat Feb 19 15:08:38 2011 New Revision: 12584 URL: http://svn.gna.org/viewcvs/relax?rev=12584&view=rev Log: Merged revisions 9795-9798,9801-9811,9813-9828,9833,9835-9862,9865-9869,9990,10116,10874,10876-10877,10880,10885,11264 via svnmerge from svn+ssh://bugman@xxxxxxxxxxx/svn/relax/branches/bmrb ........ r9795 | bugman | 2009-10-27 14:07:24 +0100 (Tue, 27 Oct 2009) | 3 lines Removed the artificial constraint for there being only 1 entity allowed. ........ r9796 | bugman | 2009-10-27 14:41:42 +0100 (Tue, 27 Oct 2009) | 3 lines Relaxation values and errors of ? are now handled and converted to None. ........ r9797 | bugman | 2009-10-27 14:42:19 +0100 (Tue, 27 Oct 2009) | 3 lines Missing relaxation data is now handled when creating the BMRB file. ........ r9798 | bugman | 2009-10-27 15:12:27 +0100 (Tue, 27 Oct 2009) | 3 lines The entity ID tag is now present in the general relaxation saveframe. ........ r9801 | bugman | 2009-10-27 15:29:50 +0100 (Tue, 27 Oct 2009) | 3 lines The translate function now handles numpy arrays. ........ r9802 | bugman | 2009-10-27 15:46:54 +0100 (Tue, 27 Oct 2009) | 3 lines Entity ID numbers are now supported throughout the relaxation data and model-free saveframes. ........ r9803 | bugman | 2009-10-27 15:52:18 +0100 (Tue, 27 Oct 2009) | 3 lines Molecule names are converted to entity IDs and vice versa for BMRB writing and reading. ........ r9804 | bugman | 2009-10-27 15:56:39 +0100 (Tue, 27 Oct 2009) | 3 lines An entity IDs fix for the general relaxation saveframe reading. ........ r9805 | bugman | 2009-10-27 15:57:41 +0100 (Tue, 27 Oct 2009) | 3 lines Removed a test for duplicated data - data can be duplicated!!! ........ r9806 | bugman | 2009-10-27 15:58:11 +0100 (Tue, 27 Oct 2009) | 3 lines Entity IDs are going into the model-free saveframe and missing parameter errors are now handled. ........ r9807 | bugman | 2009-10-27 16:14:33 +0100 (Tue, 27 Oct 2009) | 3 lines All the relaxation data saveframes now contain all the equivalent data as in general relaxation. ........ r9808 | bugman | 2009-10-27 16:20:35 +0100 (Tue, 27 Oct 2009) | 3 lines Added a catch for Rex error values of None. ........ r9809 | bugman | 2009-10-27 16:34:45 +0100 (Tue, 27 Oct 2009) | 3 lines Expansion of the chemical shift anisotropy saveframe. ........ r9810 | bugman | 2009-10-27 16:42:02 +0100 (Tue, 27 Oct 2009) | 3 lines Updated the v3.1 and earlier T1 and T2 saveframes for all the new info. ........ r9811 | bugman | 2009-10-27 16:49:45 +0100 (Tue, 27 Oct 2009) | 3 lines The entity IDs are being passed into the CSA saveframe. ........ r9813 | bugman | 2009-10-27 20:58:05 +0100 (Tue, 27 Oct 2009) | 3 lines Modified the citation label so that the multiple entries wouldn't have the same name. ........ r9814 | bugman | 2009-10-27 21:12:56 +0100 (Tue, 27 Oct 2009) | 3 lines The relax citation ID is now going in as the BMRB citation label. ........ r9815 | bugman | 2009-10-27 21:20:21 +0100 (Tue, 27 Oct 2009) | 5 lines The SfFramecode tag is now being created for the citation saveframes. This fixes deposition issues due to all citations having the same entry_citation name. ........ r9816 | bugman | 2009-10-27 21:23:57 +0100 (Tue, 27 Oct 2009) | 3 lines Added a dummy title for the Sparky citation as this must be supplied. ........ r9817 | bugman | 2009-10-27 22:59:45 +0100 (Tue, 27 Oct 2009) | 3 lines The SfFramecode tag is now going into the heteronuclear NOE saveframe. ........ r9818 | bugman | 2009-10-27 23:02:37 +0100 (Tue, 27 Oct 2009) | 3 lines The base class add() methods are now receiving all args. ........ r9819 | bugman | 2009-10-27 23:12:53 +0100 (Tue, 27 Oct 2009) | 3 lines All the relaxation data info can now be set through the add() method. ........ r9820 | bugman | 2009-10-27 23:14:19 +0100 (Tue, 27 Oct 2009) | 3 lines The element name is now being placed into the relaxation data saveframes. ........ r9821 | bugman | 2009-10-27 23:20:02 +0100 (Tue, 27 Oct 2009) | 3 lines Added the SfFramecode tag to the general relaxation saveframe. ........ r9822 | bugman | 2009-10-27 23:20:29 +0100 (Tue, 27 Oct 2009) | 3 lines Variable renaming. ........ r9823 | bugman | 2009-10-27 23:22:45 +0100 (Tue, 27 Oct 2009) | 3 lines Fix for the previous variable change. ........ r9824 | bugman | 2009-10-27 23:36:49 +0100 (Tue, 27 Oct 2009) | 5 lines The DataFileName tag is being created for the CSA saveframe. This doesn't seem to be read by the ADIT-NMR system. ........ r9825 | bugman | 2009-10-27 23:50:51 +0100 (Tue, 27 Oct 2009) | 3 lines Fix for the _Vendor.Electronic_address tag (previously incorrectly named). ........ r9826 | bugman | 2009-10-28 11:05:19 +0100 (Wed, 28 Oct 2009) | 3 lines Fix for the _General_Relaxation_list.Sf_category tag. ........ r9827 | bugman | 2009-10-28 11:34:59 +0100 (Wed, 28 Oct 2009) | 5 lines The tags for the 2 heteronuclNOE atoms are now supported. The normal relaxation tags for the atom info are duplicated and called *_1 and *_2 for the 2 atoms. ........ r9828 | bugman | 2009-10-28 11:38:20 +0100 (Wed, 28 Oct 2009) | 3 lines Fix for the Seq_ID_2 tag in the heteronuclear NOE saveframe. ........ r9833 | bugman | 2009-10-28 12:01:52 +0100 (Wed, 28 Oct 2009) | 5 lines The attached atom info is been sent into the BMRB NMR-STAR file. This is used in the heteronuclear NOE saveframe. ........ r9835 | bugman | 2009-10-28 18:11:01 +0100 (Wed, 28 Oct 2009) | 5 lines Expanded the entity saveframe. The PolymerType, PolymerSeqOneLetterCode, and ThiolState are now supported. ........ r9836 | bugman | 2009-10-28 18:20:02 +0100 (Wed, 28 Oct 2009) | 3 lines Shifted a line of code to the correct place. ........ r9837 | bugman | 2009-10-28 18:59:00 +0100 (Wed, 28 Oct 2009) | 5 lines The polymer type and one letter code sequence are being placed into the BMRB file. The new molecule.type() user function has been created for this. ........ r9838 | bugman | 2009-10-29 11:23:53 +0100 (Thu, 29 Oct 2009) | 3 lines Added support for the method saveframe. ........ r9839 | bugman | 2009-10-29 11:32:52 +0100 (Thu, 29 Oct 2009) | 3 lines Added a number of new user function calls to the BMRB system test. ........ r9840 | bugman | 2009-10-29 11:59:17 +0100 (Thu, 29 Oct 2009) | 3 lines Created the bmrb.thiol_state() user function. ........ r9841 | bugman | 2009-10-29 13:14:53 +0100 (Thu, 29 Oct 2009) | 3 lines Removed the thiol state check as this can be anything. ........ r9842 | bugman | 2009-10-29 13:15:31 +0100 (Thu, 29 Oct 2009) | 3 lines The thiol state is now being put into the BMRB file. ........ r9843 | bugman | 2009-10-29 14:31:33 +0100 (Thu, 29 Oct 2009) | 3 lines Created the bmrb.script() user function for specifying the scripts used in the analysis. ........ r9844 | bugman | 2009-10-29 14:42:57 +0100 (Thu, 29 Oct 2009) | 3 lines The method saveframes are now accessible from the API. ........ r9845 | bugman | 2009-10-29 14:43:56 +0100 (Thu, 29 Oct 2009) | 3 lines Missing import fix. ........ r9846 | bugman | 2009-10-29 14:52:14 +0100 (Thu, 29 Oct 2009) | 3 lines Fixes for the method saveframe. This should now work correctly. ........ r9847 | bugman | 2009-10-29 14:53:14 +0100 (Thu, 29 Oct 2009) | 3 lines The citation ID strings are now going into the script containers. ........ r9848 | bugman | 2009-10-29 14:53:47 +0100 (Thu, 29 Oct 2009) | 3 lines The scripts are now being placed by relax into the BMRB file. ........ r9849 | bugman | 2009-10-29 14:55:05 +0100 (Thu, 29 Oct 2009) | 3 lines The script name was being overwritten. ........ r9850 | bugman | 2009-10-29 15:45:47 +0100 (Thu, 29 Oct 2009) | 5 lines Changed how the built in citations are handled. They are now all stored in the CITE dictionary. ........ r9851 | bugman | 2009-10-29 15:58:39 +0100 (Thu, 29 Oct 2009) | 3 lines The setting up of software and its citations is now functional again. ........ r9852 | bugman | 2009-10-29 16:02:15 +0100 (Thu, 29 Oct 2009) | 3 lines The _Method_file and _Method_param tag categories are now free tables. ........ r9853 | bugman | 2009-10-29 16:23:02 +0100 (Thu, 29 Oct 2009) | 3 lines Changed the method saveframe category name. ........ r9854 | bugman | 2009-10-29 16:24:04 +0100 (Thu, 29 Oct 2009) | 14 lines Reverted r9852. The command used was: svn merge -r9852:9851 . ----- r9852 | bugman | 2009-10-29 16:02:15 +0100 (Thu, 29 Oct 2009) | 3 lines Changed paths: M /branches/bmrb/bmrblib/experimental_details/method.py The _Method_file and _Method_param tag categories are now free tables. ----- ........ r9855 | bugman | 2009-10-29 17:26:35 +0100 (Thu, 29 Oct 2009) | 3 lines Separated the software info from CITE into the SOFTWARE dictionary. ........ r9856 | bugman | 2009-10-29 17:31:53 +0100 (Thu, 29 Oct 2009) | 3 lines The directory info is being stored in the script container. ........ r9857 | bugman | 2009-10-29 17:54:26 +0100 (Thu, 29 Oct 2009) | 5 lines Added the model-free model selection and elimination and set theory papers as citations. These are also placed into the BMRB file. ........ r9858 | bugman | 2009-10-29 17:56:17 +0100 (Thu, 29 Oct 2009) | 3 lines The method saveframes containing scripts now refer to the citations associated with that script. ........ r9859 | bugman | 2009-10-29 18:25:45 +0100 (Thu, 29 Oct 2009) | 3 lines Sometimes the spin container attached atom variable name is 'attached_proton' and not 'attached_atom'. ........ r9860 | bugman | 2009-10-29 18:25:57 +0100 (Thu, 29 Oct 2009) | 3 lines Fixes for the BMRB system test. ........ r9861 | bugman | 2009-10-29 19:12:15 +0100 (Thu, 29 Oct 2009) | 3 lines Suppressed a retarded warning message in pystarlib. ........ r9862 | bugman | 2009-11-02 18:19:53 +0100 (Mon, 02 Nov 2009) | 6 lines Removed the bmrblib package as this is now its own software project. The BMRB library package (https://gna.org/projects/bmrblib/) is now a dependency if BMRB file creation or reading is required. ........ r9865 | bugman | 2009-11-04 15:12:10 +0100 (Wed, 04 Nov 2009) | 3 lines Added the specification of the peak intensity type to the BMRB system test. ........ r9866 | bugman | 2009-11-04 15:18:15 +0100 (Wed, 04 Nov 2009) | 5 lines The peak intensity type is now being passed into the BMRB file. This doesn't work yet as the user function doesn't exist! ........ r9867 | bugman | 2009-11-05 11:52:27 +0100 (Thu, 05 Nov 2009) | 3 lines Added the interface for the relax_data.peak_intensity_type() user function. ........ r9868 | bugman | 2009-11-05 13:23:26 +0100 (Thu, 05 Nov 2009) | 5 lines The relax_data.peak_intensity_type() user function is now fully operational. The BMRB system test has been repaired for the user function argument name change. ........ r9869 | bugman | 2009-11-05 13:48:57 +0100 (Thu, 05 Nov 2009) | 3 lines Implemented the get_peak_intensity_type() method for returning that data. ........ r9990 | bugman | 2009-11-27 10:50:50 +0100 (Fri, 27 Nov 2009) | 3 lines Added bmrb_read() and bmrb_write() to the analysis specific base API. ........ r10116 | bugman | 2010-01-06 18:15:24 +0100 (Wed, 06 Jan 2010) | 3 lines Fixes for the rename of prompt.check to the arg_check module. ........ r10874 | bugman | 2010-02-23 21:56:34 +0100 (Tue, 23 Feb 2010) | 3 lines relax now can start without the presence of the bmrblib package (http://gna.org/projects/bmrblib/). ........ r10876 | bugman | 2010-02-23 22:02:55 +0100 (Tue, 23 Feb 2010) | 6 lines Fix for the PipeContainer.from_xml() method. The experimental information container was been searched for in the wrong node (actually an undeclared variable). ........ r10877 | bugman | 2010-02-23 22:31:03 +0100 (Tue, 23 Feb 2010) | 5 lines User function fixes to match the changes to the user function framework The exec_info box is now being used. ........ r10880 | bugman | 2010-02-24 00:15:26 +0100 (Wed, 24 Feb 2010) | 5 lines Shifted to using the Info_box rather than the local CITE variable. This is for the d'Auvergne and Gooley, 2003, 2006, and 2007 refs. The rest will be converted later. ........ r10885 | bugman | 2010-02-24 01:27:24 +0100 (Wed, 24 Feb 2010) | 5 lines All references are now taken from the Info_box.bib dictionary The CITE structure has therefore been deleted. ........ r11264 | bugman | 2010-06-29 23:16:35 +0200 (Tue, 29 Jun 2010) | 3 lines Started to create the diffusion tensor saveframe. ........ Removed: 1.3/bmrblib/ Modified: 1.3/ (props changed) 1.3/data/exp_info.py 1.3/data/pipe_container.py 1.3/generic_fns/bmrb.py 1.3/generic_fns/exp_info.py 1.3/generic_fns/mol_res_spin.py 1.3/generic_fns/relax_data.py 1.3/prompt/bmrb.py 1.3/prompt/molecule.py 1.3/prompt/relax_data.py 1.3/prompt/spin.py 1.3/specific_fns/api_base.py 1.3/specific_fns/model_free/bmrb.py 1.3/test_suite/system_tests/scripts/bmrb_rw.py [This mail would be too long, it was shortened to contain the URLs only.] Modified: 1.3/data/exp_info.py URL: http://svn.gna.org/viewcvs/relax/1.3/data/exp_info.py?rev=12584&r1=12583&r2=12584&view=diff Modified: 1.3/data/pipe_container.py URL: http://svn.gna.org/viewcvs/relax/1.3/data/pipe_container.py?rev=12584&r1=12583&r2=12584&view=diff Modified: 1.3/generic_fns/bmrb.py URL: http://svn.gna.org/viewcvs/relax/1.3/generic_fns/bmrb.py?rev=12584&r1=12583&r2=12584&view=diff Modified: 1.3/generic_fns/exp_info.py URL: http://svn.gna.org/viewcvs/relax/1.3/generic_fns/exp_info.py?rev=12584&r1=12583&r2=12584&view=diff Modified: 1.3/generic_fns/mol_res_spin.py URL: http://svn.gna.org/viewcvs/relax/1.3/generic_fns/mol_res_spin.py?rev=12584&r1=12583&r2=12584&view=diff Modified: 1.3/generic_fns/relax_data.py URL: http://svn.gna.org/viewcvs/relax/1.3/generic_fns/relax_data.py?rev=12584&r1=12583&r2=12584&view=diff Modified: 1.3/prompt/bmrb.py URL: http://svn.gna.org/viewcvs/relax/1.3/prompt/bmrb.py?rev=12584&r1=12583&r2=12584&view=diff Modified: 1.3/prompt/molecule.py URL: http://svn.gna.org/viewcvs/relax/1.3/prompt/molecule.py?rev=12584&r1=12583&r2=12584&view=diff Modified: 1.3/prompt/relax_data.py URL: http://svn.gna.org/viewcvs/relax/1.3/prompt/relax_data.py?rev=12584&r1=12583&r2=12584&view=diff Modified: 1.3/prompt/spin.py URL: http://svn.gna.org/viewcvs/relax/1.3/prompt/spin.py?rev=12584&r1=12583&r2=12584&view=diff Modified: 1.3/specific_fns/api_base.py URL: http://svn.gna.org/viewcvs/relax/1.3/specific_fns/api_base.py?rev=12584&r1=12583&r2=12584&view=diff Modified: 1.3/specific_fns/model_free/bmrb.py URL: http://svn.gna.org/viewcvs/relax/1.3/specific_fns/model_free/bmrb.py?rev=12584&r1=12583&r2=12584&view=diff Modified: 1.3/test_suite/system_tests/scripts/bmrb_rw.py URL: http://svn.gna.org/viewcvs/relax/1.3/test_suite/system_tests/scripts/bmrb_rw.py?rev=12584&r1=12583&r2=12584&view=diff