Author: bugman Date: Wed Sep 24 14:31:35 2008 New Revision: 7235 URL: http://svn.gna.org/viewcvs/relax?rev=7235&view=rev Log: Merged revisions 7041-7233 via svnmerge from svn+ssh://bugman@xxxxxxxxxxx/svn/relax/1.3 ........ r7047 | semor | 2008-07-31 15:43:31 +0200 (Thu, 31 Jul 2008) | 3 lines Added a missing import. ........ r7048 | semor | 2008-07-31 15:46:13 +0200 (Thu, 31 Jul 2008) | 3 lines Converted 'self.relax.IO' instances to 'relax_io' and added corresponding imports. ........ r7049 | semor | 2008-07-31 16:05:37 +0200 (Thu, 31 Jul 2008) | 5 lines More conversions of 'relax.IO' to 'relax_io'. Old instances are now completely converted. ........ r7050 | semor | 2008-07-31 16:23:49 +0200 (Thu, 31 Jul 2008) | 3 lines Removed many unused imports. ........ r7051 | semor | 2008-07-31 16:51:45 +0200 (Thu, 31 Jul 2008) | 5 lines Started to implement system tests for the use of the external program Dasha. This code is mimicked on the palmer code for testing interaction with ModelFree4. ........ r7052 | semor | 2008-07-31 21:07:51 +0200 (Thu, 31 Jul 2008) | 7 lines Completed the coding for the system tests temporary directory used by external programs. This follows the thread started by Edward d'Auvergne at: https://mail.gna.org/public/relax-devel/2008-07/msg00056.html (message ID: 7f080ed10807310053w4cf118bajab47aad7536db4dc@xxxxxxxxxxxxxx). ........ r7053 | semor | 2008-07-31 21:25:31 +0200 (Thu, 31 Jul 2008) | 3 lines Added the temporary directory path to the state.save() function. ........ r7054 | semor | 2008-07-31 22:08:08 +0200 (Thu, 31 Jul 2008) | 5 lines More removal of run arguments. These changes are part of the new design. ........ r7055 | semor | 2008-07-31 22:11:44 +0200 (Thu, 31 Jul 2008) | 3 lines Still more removal of run arguments. ........ r7056 | bugman | 2008-08-01 11:08:51 +0200 (Fri, 01 Aug 2008) | 3 lines Converted the VMD class methods into module functions. ........ r7057 | bugman | 2008-08-01 11:11:39 +0200 (Fri, 01 Aug 2008) | 3 lines Converted the VMD code to the new relax design. ........ r7058 | bugman | 2008-08-01 11:14:01 +0200 (Fri, 01 Aug 2008) | 3 lines Shifted the VMD module import check into dep_check.py. ........ r7059 | bugman | 2008-08-01 11:37:54 +0200 (Fri, 01 Aug 2008) | 3 lines Converted the copy() method to the new design (and converted into a function). ........ r7060 | bugman | 2008-08-01 11:39:55 +0200 (Fri, 01 Aug 2008) | 3 lines Converted the diplay() method to the new design and into a module function. ........ r7061 | bugman | 2008-08-01 11:54:11 +0200 (Fri, 01 Aug 2008) | 3 lines Converted the write() and write_data() methods to the new design and into module functions. ........ r7062 | semor | 2008-08-01 13:54:49 +0200 (Fri, 01 Aug 2008) | 7 lines Changed a variable name to avoid confusion. This is in response to a post by Edward d'Auvergne at: https://mail.gna.org/public/relax-devel/2008-08/msg00011.html (message ID: 7f080ed10808010103o2bc3db69r385daf7fc8c168d2@xxxxxxxxxxxxxx). ........ r7063 | bugman | 2008-08-01 14:04:34 +0200 (Fri, 01 Aug 2008) | 3 lines Added the ability to have extra columns written by write_line(). ........ r7064 | bugman | 2008-08-01 14:07:34 +0200 (Fri, 01 Aug 2008) | 3 lines Modified write_header() to write extra columns as well. ........ r7065 | bugman | 2008-08-01 14:17:49 +0200 (Fri, 01 Aug 2008) | 3 lines Modified the write_data() function to use write_header() and write_line() from generic_fns.sequence. ........ r7066 | bugman | 2008-08-01 14:19:47 +0200 (Fri, 01 Aug 2008) | 5 lines Converted the read() class method into a module function. This completes the conversion of all class methods to functions. ........ r7067 | bugman | 2008-08-01 14:53:53 +0200 (Fri, 01 Aug 2008) | 3 lines Converted the generic_fns.value.read() function to the new design. ........ r7068 | bugman | 2008-08-01 14:54:39 +0200 (Fri, 01 Aug 2008) | 3 lines Bug fix, removed a now non-existent reference to 'self'. ........ r7069 | bugman | 2008-08-01 14:55:21 +0200 (Fri, 01 Aug 2008) | 3 lines Fixed a call to minimise.reset_min_stats(). ........ r7070 | bugman | 2008-08-05 22:04:16 +0200 (Tue, 05 Aug 2008) | 3 lines Fix for the set_selected_sim() method, the args were back to front. ........ r7071 | bugman | 2008-08-05 22:20:04 +0200 (Tue, 05 Aug 2008) | 3 lines Changed the instance arg to model_index in the model-free set_selected_sim() method. ........ r7072 | bugman | 2008-08-05 22:22:15 +0200 (Tue, 05 Aug 2008) | 5 lines Fixes for the J(w) mapping set_selected_sim() method. The spin index and not spin container is passed into the method. ........ r7073 | bugman | 2008-08-05 22:28:10 +0200 (Tue, 05 Aug 2008) | 3 lines Added a missing import. ........ r7074 | bugman | 2008-08-05 23:29:30 +0200 (Tue, 05 Aug 2008) | 3 lines Converted the spin loop in create_data() to a loop over the models. ........ r7075 | semor | 2008-08-06 15:13:23 +0200 (Wed, 06 Aug 2008) | 7 lines Ported r7070, r7072 and r7073 to the consistency tests code. r7070: http://svn.gna.org/viewcvs/relax?rev=7070&view=rev r7072: http://svn.gna.org/viewcvs/relax?rev=7072&view=rev r7073: http://svn.gna.org/viewcvs/relax?rev=7073&view=rev ........ r7094 | bugman | 2008-08-07 21:53:33 +0200 (Thu, 07 Aug 2008) | 3 lines Modified the create_data() method to use the unimplemented base_data_loop() generator method. ........ r7095 | bugman | 2008-08-07 22:11:42 +0200 (Thu, 07 Aug 2008) | 3 lines Created the base_data_loop() generator method for the base class for looping over spins. ........ r7096 | bugman | 2008-08-07 22:23:30 +0200 (Thu, 07 Aug 2008) | 3 lines Made the base_data_loop() generator method accessible to the specific analyses. ........ r7097 | bugman | 2008-08-07 22:47:31 +0200 (Thu, 07 Aug 2008) | 3 lines Updated create_mc_data() and sim_pack_data() to accept the spin_id yielded by base_data_loop(). ........ r7098 | bugman | 2008-08-07 22:54:36 +0200 (Thu, 07 Aug 2008) | 5 lines Updated the return_error() method to accept the spin_id arg. This change doesn't actually do anything. ........ r7099 | bugman | 2008-08-07 23:11:24 +0200 (Thu, 07 Aug 2008) | 5 lines Implemented the create_mc_data() method. In the 1.2 line, this was simply aliased to the return_data() method. ........ r7100 | bugman | 2008-08-07 23:17:34 +0200 (Thu, 07 Aug 2008) | 3 lines Added the missing self arg to create_mc_data(). ........ r7101 | bugman | 2008-08-07 23:28:31 +0200 (Thu, 07 Aug 2008) | 3 lines Added a missing import. ........ r7102 | bugman | 2008-08-07 23:34:36 +0200 (Thu, 07 Aug 2008) | 3 lines Updated the return_error() to accept the spin_id arg. ........ r7103 | bugman | 2008-08-07 23:53:41 +0200 (Thu, 07 Aug 2008) | 3 lines Updated the sim_pack_data() method to the new design. ........ r7104 | bugman | 2008-08-07 23:58:28 +0200 (Thu, 07 Aug 2008) | 3 lines Fixed a call to the data_init() method. ........ r7128 | bugman | 2008-08-10 00:02:18 +0200 (Sun, 10 Aug 2008) | 3 lines Renamed the 'clean_temp' and 'clean' scons targets to 'clean' and 'clean_all' respectively. ........ r7129 | bugman | 2008-08-10 13:50:55 +0200 (Sun, 10 Aug 2008) | 3 lines The Monte Carlo error_analysis() function now uses the unimplemented specific model_loop() method. ........ r7190 | semor | 2008-08-12 23:06:07 +0200 (Tue, 12 Aug 2008) | 3 lines Ported r7099, r7100, r7101, r7103 and r7104 to the consistency tests code. ........ r7209 | bugman | 2008-08-19 16:54:28 +0200 (Tue, 19 Aug 2008) | 3 lines Added a RelaxError for when the PDB MODEL record is corrupted. ........ r7210 | bugman | 2008-08-20 20:22:16 +0200 (Wed, 20 Aug 2008) | 3 lines Fixed a call to atom_add(). ........ r7211 | bugman | 2008-08-20 20:23:32 +0200 (Wed, 20 Aug 2008) | 3 lines Typo bug fix for another call to the structural method atom_add(). ........ r7212 | bugman | 2008-08-20 20:27:46 +0200 (Wed, 20 Aug 2008) | 3 lines Fixed some more calls to the structural method atom_add(). ........ r7213 | bugman | 2008-08-20 20:29:22 +0200 (Wed, 20 Aug 2008) | 3 lines Fixed a call to the structural PDB writer. ........ r7214 | bugman | 2008-08-20 20:42:37 +0200 (Wed, 20 Aug 2008) | 3 lines The structural data structure for the cone is now properly initialised. ........ r7215 | bugman | 2008-08-20 21:10:20 +0200 (Wed, 20 Aug 2008) | 3 lines Fixed the creation of the PIV and AVE residues for the cone models. ........ r7216 | bugman | 2008-08-21 14:55:19 +0200 (Thu, 21 Aug 2008) | 3 lines Fixes for the cone_edge() function for the structural API changes. ........ r7217 | bugman | 2008-08-21 15:50:13 +0200 (Thu, 21 Aug 2008) | 3 lines Removed some debugging code. ........ r7218 | bugman | 2008-08-21 16:18:14 +0200 (Thu, 21 Aug 2008) | 3 lines Removed some useless code in generate_vector_residues(). ........ r7219 | bugman | 2008-08-21 17:57:51 +0200 (Thu, 21 Aug 2008) | 3 lines First try at fixing the generate_vector_dist() function. ........ r7220 | bugman | 2008-08-21 18:00:28 +0200 (Thu, 21 Aug 2008) | 3 lines Atom number fixes for the cone_edge() function. ........ r7221 | bugman | 2008-08-21 18:01:36 +0200 (Thu, 21 Aug 2008) | 3 lines Fixed calls to the atom_connect() structural API method. ........ r7222 | bugman | 2008-08-21 18:11:32 +0200 (Thu, 21 Aug 2008) | 3 lines Fixed the call to and the execution of the stitch_cap_to_cone() function. ........ r7223 | bugman | 2008-08-21 18:23:33 +0200 (Thu, 21 Aug 2008) | 3 lines Fixed the cone_edge() function. ........ r7224 | bugman | 2008-08-21 19:01:29 +0200 (Thu, 21 Aug 2008) | 3 lines Fixed the generation of the diffusion in a cone geometric object. ........ r7225 | bugman | 2008-08-21 22:07:54 +0200 (Thu, 21 Aug 2008) | 3 lines Removed some debugging print statements. ........ Added: branches/bmrb/test_suite/system_tests/dasha.py - copied unchanged from r7225, 1.3/test_suite/system_tests/dasha.py branches/bmrb/test_suite/system_tests/scripts/dasha.py - copied unchanged from r7225, 1.3/test_suite/system_tests/scripts/dasha.py Modified: branches/bmrb/ (props changed) branches/bmrb/dep_check.py branches/bmrb/generic_fns/align_tensor.py branches/bmrb/generic_fns/dasha.py branches/bmrb/generic_fns/diffusion_tensor.py branches/bmrb/generic_fns/grace.py branches/bmrb/generic_fns/mol_res_spin.py branches/bmrb/generic_fns/molmol.py branches/bmrb/generic_fns/monte_carlo.py branches/bmrb/generic_fns/pymol.py branches/bmrb/generic_fns/relax_data.py branches/bmrb/generic_fns/sequence.py branches/bmrb/generic_fns/structure/geometric.py branches/bmrb/generic_fns/structure/internal.py branches/bmrb/generic_fns/structure/scientific.py branches/bmrb/generic_fns/value.py branches/bmrb/generic_fns/vmd.py branches/bmrb/physical_constants.py branches/bmrb/prompt/dasha.py branches/bmrb/relax_errors.py branches/bmrb/sconstruct branches/bmrb/specific_fns/base_class.py branches/bmrb/specific_fns/consistency_tests.py branches/bmrb/specific_fns/jw_mapping.py branches/bmrb/specific_fns/model_free/main.py branches/bmrb/specific_fns/n_state_model.py branches/bmrb/specific_fns/noe.py branches/bmrb/specific_fns/relax_fit.py branches/bmrb/specific_fns/setup.py branches/bmrb/test_suite/system_tests/__init__.py branches/bmrb/test_suite/system_tests/palmer.py branches/bmrb/test_suite/system_tests/scripts/palmer.py [This mail would be too long, it was shortened to contain the URLs only.] Modified: branches/bmrb/dep_check.py URL: http://svn.gna.org/viewcvs/relax/branches/bmrb/dep_check.py?rev=7235&r1=7234&r2=7235&view=diff Modified: branches/bmrb/generic_fns/align_tensor.py URL: http://svn.gna.org/viewcvs/relax/branches/bmrb/generic_fns/align_tensor.py?rev=7235&r1=7234&r2=7235&view=diff Modified: branches/bmrb/generic_fns/dasha.py URL: http://svn.gna.org/viewcvs/relax/branches/bmrb/generic_fns/dasha.py?rev=7235&r1=7234&r2=7235&view=diff Modified: branches/bmrb/generic_fns/diffusion_tensor.py URL: http://svn.gna.org/viewcvs/relax/branches/bmrb/generic_fns/diffusion_tensor.py?rev=7235&r1=7234&r2=7235&view=diff Modified: branches/bmrb/generic_fns/grace.py URL: http://svn.gna.org/viewcvs/relax/branches/bmrb/generic_fns/grace.py?rev=7235&r1=7234&r2=7235&view=diff Modified: branches/bmrb/generic_fns/mol_res_spin.py URL: http://svn.gna.org/viewcvs/relax/branches/bmrb/generic_fns/mol_res_spin.py?rev=7235&r1=7234&r2=7235&view=diff Modified: branches/bmrb/generic_fns/molmol.py URL: http://svn.gna.org/viewcvs/relax/branches/bmrb/generic_fns/molmol.py?rev=7235&r1=7234&r2=7235&view=diff Modified: branches/bmrb/generic_fns/monte_carlo.py URL: http://svn.gna.org/viewcvs/relax/branches/bmrb/generic_fns/monte_carlo.py?rev=7235&r1=7234&r2=7235&view=diff Modified: branches/bmrb/generic_fns/pymol.py URL: http://svn.gna.org/viewcvs/relax/branches/bmrb/generic_fns/pymol.py?rev=7235&r1=7234&r2=7235&view=diff Modified: branches/bmrb/generic_fns/relax_data.py URL: http://svn.gna.org/viewcvs/relax/branches/bmrb/generic_fns/relax_data.py?rev=7235&r1=7234&r2=7235&view=diff Modified: branches/bmrb/generic_fns/sequence.py URL: http://svn.gna.org/viewcvs/relax/branches/bmrb/generic_fns/sequence.py?rev=7235&r1=7234&r2=7235&view=diff Modified: branches/bmrb/generic_fns/structure/geometric.py URL: http://svn.gna.org/viewcvs/relax/branches/bmrb/generic_fns/structure/geometric.py?rev=7235&r1=7234&r2=7235&view=diff Modified: branches/bmrb/generic_fns/structure/internal.py URL: http://svn.gna.org/viewcvs/relax/branches/bmrb/generic_fns/structure/internal.py?rev=7235&r1=7234&r2=7235&view=diff Modified: branches/bmrb/generic_fns/structure/scientific.py URL: http://svn.gna.org/viewcvs/relax/branches/bmrb/generic_fns/structure/scientific.py?rev=7235&r1=7234&r2=7235&view=diff Modified: branches/bmrb/generic_fns/value.py URL: http://svn.gna.org/viewcvs/relax/branches/bmrb/generic_fns/value.py?rev=7235&r1=7234&r2=7235&view=diff Modified: branches/bmrb/generic_fns/vmd.py URL: http://svn.gna.org/viewcvs/relax/branches/bmrb/generic_fns/vmd.py?rev=7235&r1=7234&r2=7235&view=diff Modified: branches/bmrb/physical_constants.py URL: http://svn.gna.org/viewcvs/relax/branches/bmrb/physical_constants.py?rev=7235&r1=7234&r2=7235&view=diff Modified: branches/bmrb/prompt/dasha.py URL: http://svn.gna.org/viewcvs/relax/branches/bmrb/prompt/dasha.py?rev=7235&r1=7234&r2=7235&view=diff Modified: branches/bmrb/relax_errors.py URL: http://svn.gna.org/viewcvs/relax/branches/bmrb/relax_errors.py?rev=7235&r1=7234&r2=7235&view=diff Modified: branches/bmrb/sconstruct URL: http://svn.gna.org/viewcvs/relax/branches/bmrb/sconstruct?rev=7235&r1=7234&r2=7235&view=diff Modified: branches/bmrb/specific_fns/base_class.py URL: http://svn.gna.org/viewcvs/relax/branches/bmrb/specific_fns/base_class.py?rev=7235&r1=7234&r2=7235&view=diff Modified: branches/bmrb/specific_fns/consistency_tests.py URL: http://svn.gna.org/viewcvs/relax/branches/bmrb/specific_fns/consistency_tests.py?rev=7235&r1=7234&r2=7235&view=diff Modified: branches/bmrb/specific_fns/jw_mapping.py URL: http://svn.gna.org/viewcvs/relax/branches/bmrb/specific_fns/jw_mapping.py?rev=7235&r1=7234&r2=7235&view=diff Modified: branches/bmrb/specific_fns/model_free/main.py URL: http://svn.gna.org/viewcvs/relax/branches/bmrb/specific_fns/model_free/main.py?rev=7235&r1=7234&r2=7235&view=diff Modified: branches/bmrb/specific_fns/n_state_model.py URL: http://svn.gna.org/viewcvs/relax/branches/bmrb/specific_fns/n_state_model.py?rev=7235&r1=7234&r2=7235&view=diff Modified: branches/bmrb/specific_fns/noe.py URL: http://svn.gna.org/viewcvs/relax/branches/bmrb/specific_fns/noe.py?rev=7235&r1=7234&r2=7235&view=diff Modified: branches/bmrb/specific_fns/relax_fit.py URL: http://svn.gna.org/viewcvs/relax/branches/bmrb/specific_fns/relax_fit.py?rev=7235&r1=7234&r2=7235&view=diff Modified: branches/bmrb/specific_fns/setup.py URL: http://svn.gna.org/viewcvs/relax/branches/bmrb/specific_fns/setup.py?rev=7235&r1=7234&r2=7235&view=diff Modified: branches/bmrb/test_suite/system_tests/__init__.py URL: http://svn.gna.org/viewcvs/relax/branches/bmrb/test_suite/system_tests/__init__.py?rev=7235&r1=7234&r2=7235&view=diff Modified: branches/bmrb/test_suite/system_tests/palmer.py URL: http://svn.gna.org/viewcvs/relax/branches/bmrb/test_suite/system_tests/palmer.py?rev=7235&r1=7234&r2=7235&view=diff Modified: branches/bmrb/test_suite/system_tests/scripts/palmer.py URL: http://svn.gna.org/viewcvs/relax/branches/bmrb/test_suite/system_tests/scripts/palmer.py?rev=7235&r1=7234&r2=7235&view=diff