Author: bugman Date: Sat Feb 19 15:17:02 2011 New Revision: 12586 URL: http://svn.gna.org/viewcvs/relax?rev=12586&view=rev Log: Merged revisions 11691-11693,11699,11921,12076-12079,12419,12461-12513,12515-12516,12521-12530 via svnmerge from svn+ssh://bugman@xxxxxxxxxxx/svn/relax/branches/bmrb ........ r11691 | bugman | 2010-11-22 18:17:49 +0100 (Mon, 22 Nov 2010) | 3 lines The spheroid theta and phi angles are now taken from the BMRB input file. ........ r11692 | bugman | 2010-11-22 19:12:19 +0100 (Mon, 22 Nov 2010) | 5 lines The version 3.0 BMRB system test now skips the local_tm and diffusion data. The old NMR-STAR definition cannot support this data. ........ r11693 | bugman | 2010-11-22 19:21:45 +0100 (Mon, 22 Nov 2010) | 3 lines Comment expansion in the BMRB system tests. ........ r11699 | bugman | 2010-11-27 23:57:58 +0100 (Sat, 27 Nov 2010) | 3 lines The NMR spectrometer and relaxation experiment saveframes are now created. ........ r11921 | bugman | 2010-12-20 17:17:50 +0100 (Mon, 20 Dec 2010) | 6 lines Fix for the molecule.type() user function due to the addition of the type arg to molecule.create(). The molecule.type() user function now uses a different naming of molecules. These are translated to BMRB names when creating BRMB deposition files. ........ r12076 | bugman | 2010-12-31 15:08:13 +0100 (Fri, 31 Dec 2010) | 3 lines The BMRB system test now checks for the bond length in the spin containers. ........ r12077 | bugman | 2010-12-31 15:09:33 +0100 (Fri, 31 Dec 2010) | 3 lines The bond length is now placed in the temporary tag Model_free.Val_bond_length in the BMRB file. ........ r12078 | bugman | 2010-12-31 15:16:57 +0100 (Fri, 31 Dec 2010) | 3 lines The bond length is now read from the BMRB files created by relax. ........ r12079 | bugman | 2010-12-31 15:26:27 +0100 (Fri, 31 Dec 2010) | 3 lines The bond length is not in the NMR-STAR v3.0 file! ........ r12419 | bugman | 2011-01-21 14:46:36 +0100 (Fri, 21 Jan 2011) | 3 lines ContainerList has been replaced by RelaxListType in the latest svnmerge.py update. ........ r12461 | bugman | 2011-01-31 14:50:05 +0100 (Mon, 31 Jan 2011) | 3 lines Spin names are not used in the spin ID strings as the AtomName tag is not compulsory. ........ r12462 | bugman | 2011-01-31 14:51:21 +0100 (Mon, 31 Jan 2011) | 5 lines Removed the molecule name generation from the entity data, as the entity data is not always there. This fixes a crash when reading BMRB files with no entity saveframe. ........ r12463 | bugman | 2011-01-31 15:07:25 +0100 (Mon, 31 Jan 2011) | 5 lines The number of spins is now constructed from the 's2' var if 'data_ids' does not exist. This allows v2.1 model-free saveframes to be read. ........ r12464 | bugman | 2011-01-31 15:19:03 +0100 (Mon, 31 Jan 2011) | 6 lines Reverted r12461 as this was the wrong way to do this. The command used was: svn merge -r12461:12460 . ........ r12465 | bugman | 2011-01-31 15:38:28 +0100 (Mon, 31 Jan 2011) | 5 lines Shifted the sequence generation code into the BMRB specific generate_sequence() function. This is to allow for strangeness in the BMRB entries :S ........ r12466 | bugman | 2011-01-31 15:46:36 +0100 (Mon, 31 Jan 2011) | 3 lines The reading of BMRB model-free saveframes will now generate sequence data if needed. ........ r12467 | bugman | 2011-01-31 15:48:09 +0100 (Mon, 31 Jan 2011) | 3 lines Removed a debugging print out from generate_sequence(). ........ r12468 | bugman | 2011-01-31 16:06:26 +0100 (Mon, 31 Jan 2011) | 3 lines Better handling of missing data in the BMRB model-free saveframes. ........ r12469 | bugman | 2011-01-31 16:31:56 +0100 (Mon, 31 Jan 2011) | 3 lines The relaxation data pack_data() function can now handle missing errors. ........ r12470 | bugman | 2011-01-31 16:33:17 +0100 (Mon, 31 Jan 2011) | 3 lines Some missing imports. ........ r12471 | bugman | 2011-01-31 16:36:54 +0100 (Mon, 31 Jan 2011) | 3 lines The model-free model is only created if there is one in the BMRB file now. ........ r12472 | bugman | 2011-01-31 16:48:53 +0100 (Mon, 31 Jan 2011) | 5 lines Added a catch for broken sequence information in the BMRB file. This will result in no spin being found. ........ r12473 | bugman | 2011-01-31 17:02:11 +0100 (Mon, 31 Jan 2011) | 3 lines Fixes for the BMRB system tests - the install path is now in the status object and not __main__. ........ r12474 | bugman | 2011-01-31 18:06:50 +0100 (Mon, 31 Jan 2011) | 5 lines Fixes for the experimental info data structures. The element_name and element_desc are now simply name and desc in the Element container. ........ r12475 | bugman | 2011-01-31 18:44:11 +0100 (Mon, 31 Jan 2011) | 3 lines Fix for the model-free _model_setup() which was not merged from the main 1.3 line. ........ r12476 | bugman | 2011-01-31 19:39:54 +0100 (Mon, 31 Jan 2011) | 3 lines The BMRB generate_sequence() function can now handle if no molecule name is given. ........ r12477 | bugman | 2011-01-31 19:52:37 +0100 (Mon, 31 Jan 2011) | 3 lines The BMRB generate_sequence() function can now handle args of None. ........ r12478 | bugman | 2011-01-31 19:57:00 +0100 (Mon, 31 Jan 2011) | 3 lines Model-free saveframes without any data are now skipped. ........ r12479 | bugman | 2011-02-01 10:50:44 +0100 (Tue, 01 Feb 2011) | 3 lines Fixed a RelaxError in _model_map() so that a model-free model of None will raise the correct error. ........ r12480 | bugman | 2011-02-01 10:53:32 +0100 (Tue, 01 Feb 2011) | 3 lines Fixed the print out of a RelaxError and Warning for the model-free model from the BMRB file. ........ r12481 | bugman | 2011-02-01 11:01:22 +0100 (Tue, 01 Feb 2011) | 3 lines Added a catch to _bmrb_model_map() for Modelfree4 model names in the BMRB files. ........ r12482 | bugman | 2011-02-01 14:20:22 +0100 (Tue, 01 Feb 2011) | 3 lines Expanded the conversion of Modelfree4 model numbers to include all of the relax model numbers as well. ........ r12483 | bugman | 2011-02-01 14:43:41 +0100 (Tue, 01 Feb 2011) | 3 lines The Python round() function is now used to create the MHz frequency label for the relaxation data. ........ r12484 | bugman | 2011-02-01 15:51:49 +0100 (Tue, 01 Feb 2011) | 5 lines The molecule number from EntityID is now being used to fill in the model-free data. This is necessary for multiple molecule entries in BMRB files. ........ r12485 | bugman | 2011-02-01 16:26:23 +0100 (Tue, 01 Feb 2011) | 3 lines The isotope number is now being guessed from the atom name if not given in the BMRB file. ........ r12486 | bugman | 2011-02-01 16:41:04 +0100 (Tue, 01 Feb 2011) | 3 lines Better handling of the EntityID tag in the model-free saveframe. ........ r12487 | bugman | 2011-02-01 16:42:33 +0100 (Tue, 01 Feb 2011) | 3 lines The relaxation frequency label is now rounded to the nearest factor of 10. ........ r12488 | bugman | 2011-02-01 17:00:01 +0100 (Tue, 01 Feb 2011) | 3 lines The correlation times are now being scaled based on the TauEValUnits tag value. ........ r12489 | bugman | 2011-02-01 17:33:03 +0100 (Tue, 01 Feb 2011) | 3 lines The relax model-free model name in the BMRB file can now be handled. ........ r12490 | bugman | 2011-02-01 17:37:35 +0100 (Tue, 01 Feb 2011) | 3 lines The correlation time errors are now scaled as well. ........ r12491 | bugman | 2011-02-01 20:03:23 +0100 (Tue, 01 Feb 2011) | 3 lines Shifted some of the code out of specific_fns/model_free/bmrb.py for use in generic_fns/relax_data.py. ........ r12492 | bugman | 2011-02-01 20:04:57 +0100 (Tue, 01 Feb 2011) | 3 lines Fixes for the new generic_fns.bmrb functions molecule_names() and num_spins(). ........ r12493 | bugman | 2011-02-01 20:07:46 +0100 (Tue, 01 Feb 2011) | 3 lines specific_fns.model_free.bmrb now uses the generic_fns.bmrb functions derived from itself. ........ r12494 | bugman | 2011-02-01 20:10:30 +0100 (Tue, 01 Feb 2011) | 3 lines Shifted the spin ID generation code into generic_fns.bmrb.generate_sequence(). ........ r12495 | bugman | 2011-02-01 20:11:36 +0100 (Tue, 01 Feb 2011) | 3 lines Fix for molecule_names(), the list is now being returned. ........ r12496 | bugman | 2011-02-01 20:24:54 +0100 (Tue, 01 Feb 2011) | 3 lines The Rex value read from the BMRB file is now scaled to the correct value. ........ r12497 | bugman | 2011-02-01 20:29:43 +0100 (Tue, 01 Feb 2011) | 3 lines A fix for BMRB files with no relaxation data - Rex cannot be scaled to the correct value!!! ........ r12498 | bugman | 2011-02-01 20:44:06 +0100 (Tue, 01 Feb 2011) | 3 lines Missing spaces in the BMRB model-free model name are now accepted. ........ r12499 | bugman | 2011-02-01 20:59:41 +0100 (Tue, 01 Feb 2011) | 3 lines Atom names can now be missing from the model-free saveframes. ........ r12500 | bugman | 2011-02-01 21:10:47 +0100 (Tue, 01 Feb 2011) | 3 lines Added 'S2, te, S2f' as a BMRB 'm5' model-free model. ........ r12501 | bugman | 2011-02-01 21:34:55 +0100 (Tue, 01 Feb 2011) | 3 lines Brackets are now removed from the molecule name - this kills the spin IDs. ........ r12502 | bugman | 2011-02-01 21:37:39 +0100 (Tue, 01 Feb 2011) | 3 lines Atom types of '.' in the model-free saveframes can now be handled. ........ r12503 | bugman | 2011-02-02 13:26:24 +0100 (Wed, 02 Feb 2011) | 3 lines The default version of 3.1 in all the BMRB user functions has been turned off. ........ r12504 | bugman | 2011-02-02 13:27:46 +0100 (Wed, 02 Feb 2011) | 3 lines The BMRB user function version args can now be None to allow Bmrblib decide on the default version. ........ r12505 | bugman | 2011-02-02 13:43:13 +0100 (Wed, 02 Feb 2011) | 3 lines The model-free bmrb module is now using the new bmrblib create_nmr_star() interface. ........ r12506 | bugman | 2011-02-02 16:47:02 +0100 (Wed, 02 Feb 2011) | 3 lines Created the BMRB list_sample_conditions() function to return a list of sample condition names. ........ r12507 | bugman | 2011-02-02 16:53:10 +0100 (Wed, 02 Feb 2011) | 3 lines The model-free bmrb_read() now accepts a sample conditions arg and checks that only one is loaded. ........ r12508 | bugman | 2011-02-02 17:01:31 +0100 (Wed, 02 Feb 2011) | 3 lines The bmrb.read() user function now accepts the sample_conditions arg. ........ r12509 | bugman | 2011-02-02 18:25:45 +0100 (Wed, 02 Feb 2011) | 3 lines The back-end of the bmrb.read() user function is now recognising the sample_conditions arg. ........ r12510 | bugman | 2011-02-02 19:19:53 +0100 (Wed, 02 Feb 2011) | 5 lines The sample_conditions arg to bmrb.read() is now set to None. This is to allow single condition files to be always read. ........ r12511 | bugman | 2011-02-03 13:03:58 +0100 (Thu, 03 Feb 2011) | 3 lines Fix for generic_fns.mol_res_spin.bmrb_read() for when no molecule name is present. ........ r12512 | bugman | 2011-02-03 13:30:10 +0100 (Thu, 03 Feb 2011) | 3 lines Square brackets and commas are now also removed from the BMRB molecule name. ........ r12513 | bugman | 2011-02-03 20:34:33 +0100 (Thu, 03 Feb 2011) | 3 lines Fix for the Rex scaling - the factor was incorrect! ........ r12515 | bugman | 2011-02-07 15:05:54 +0100 (Mon, 07 Feb 2011) | 3 lines The sample conditions label is now being used to select the correct BMRB saveframes to read. ........ r12516 | bugman | 2011-02-07 15:17:28 +0100 (Mon, 07 Feb 2011) | 3 lines Fix for the sample label matching - this is only performed if the sample label is given. ........ r12521 | bugman | 2011-02-14 19:43:21 +0100 (Mon, 14 Feb 2011) | 3 lines Removed a debugging print out. ........ r12522 | bugman | 2011-02-15 08:55:04 +0100 (Tue, 15 Feb 2011) | 3 lines The relaxation values and errors from the BMRB file are being converted from ms to s now. ........ r12523 | bugman | 2011-02-15 09:00:39 +0100 (Tue, 15 Feb 2011) | 3 lines Fixes for pack_data() to allow the errors to be a numpy array. ........ r12524 | bugman | 2011-02-15 09:13:40 +0100 (Tue, 15 Feb 2011) | 3 lines The values are now properly scaled and values and errors are inverted to go from Tx to Rx values. ........ r12525 | bugman | 2011-02-15 11:48:51 +0100 (Tue, 15 Feb 2011) | 3 lines Better handling of missing data in the BMRB relaxation saveframes. ........ r12526 | bugman | 2011-02-15 11:57:37 +0100 (Tue, 15 Feb 2011) | 3 lines Fix for the num_spins() BMRB function - the keys are not always present. ........ r12527 | bugman | 2011-02-15 14:48:21 +0100 (Tue, 15 Feb 2011) | 3 lines All te model-free parameters in BMRB files which should be ts are now being converted. ........ r12528 | bugman | 2011-02-15 18:11:21 +0100 (Tue, 15 Feb 2011) | 3 lines Simplification of the BMRB num_spins() function. ........ r12529 | bugman | 2011-02-16 15:38:49 +0100 (Wed, 16 Feb 2011) | 3 lines Missing model-free parameter error tags in BMRB files can now be handled. ........ r12530 | bugman | 2011-02-16 15:40:29 +0100 (Wed, 16 Feb 2011) | 3 lines Updated the BMRB specific_fns bmrb_read() method to include the sample conditions. ........ Modified: 1.3/ (props changed) 1.3/data/exp_info.py 1.3/generic_fns/bmrb.py 1.3/generic_fns/diffusion_tensor.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/specific_fns/api_base.py 1.3/specific_fns/model_free/bmrb.py 1.3/specific_fns/model_free/main.py 1.3/test_suite/system_tests/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=12586&r1=12585&r2=12586&view=diff Modified: 1.3/generic_fns/bmrb.py URL: http://svn.gna.org/viewcvs/relax/1.3/generic_fns/bmrb.py?rev=12586&r1=12585&r2=12586&view=diff Modified: 1.3/generic_fns/diffusion_tensor.py URL: http://svn.gna.org/viewcvs/relax/1.3/generic_fns/diffusion_tensor.py?rev=12586&r1=12585&r2=12586&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=12586&r1=12585&r2=12586&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=12586&r1=12585&r2=12586&view=diff Modified: 1.3/prompt/bmrb.py URL: http://svn.gna.org/viewcvs/relax/1.3/prompt/bmrb.py?rev=12586&r1=12585&r2=12586&view=diff Modified: 1.3/prompt/molecule.py URL: http://svn.gna.org/viewcvs/relax/1.3/prompt/molecule.py?rev=12586&r1=12585&r2=12586&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=12586&r1=12585&r2=12586&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=12586&r1=12585&r2=12586&view=diff Modified: 1.3/specific_fns/model_free/main.py URL: http://svn.gna.org/viewcvs/relax/1.3/specific_fns/model_free/main.py?rev=12586&r1=12585&r2=12586&view=diff Modified: 1.3/test_suite/system_tests/bmrb.py URL: http://svn.gna.org/viewcvs/relax/1.3/test_suite/system_tests/bmrb.py?rev=12586&r1=12585&r2=12586&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=12586&r1=12585&r2=12586&view=diff