Author: semor Date: Sun May 10 19:31:20 2009 New Revision: 9047 URL: http://svn.gna.org/viewcvs/relax?rev=9047&view=rev Log: Merged revisions 9015-9017,9019-9024,9028-9040,9042-9043 via svnmerge from svn+ssh://semor@xxxxxxxxxxx/svn/relax/1.3 ................ r9015 | bugman | 2009-04-27 09:26:25 -0400 (Mon, 27 Apr 2009) | 5 lines Bug fix. The PyMOL code was failing because of the new design of the structural data object. ................ r9016 | bugman | 2009-04-28 07:47:51 -0400 (Tue, 28 Apr 2009) | 3 lines Added a catch for bug #13442 (https://gna.org/bugs/index.php?13442) to the test suite. ................ r9017 | bugman | 2009-04-28 08:02:02 -0400 (Tue, 28 Apr 2009) | 6 lines Fix for bug #13442 (https://gna.org/bugs/index.php?13442). The problem was that global minimisation objects were being accessed when the do not exist. These are now skipped. ................ r9019 | bugman | 2009-04-28 08:05:30 -0400 (Tue, 28 Apr 2009) | 3 lines Initialized merge tracking via "svnmerge" with revisions "1-8161" from svn+ssh://bugman@xxxxxxxxxxx/svn/relax/branches/ave_noe ................ r9020 | bugman | 2009-04-28 08:28:05 -0400 (Tue, 28 Apr 2009) | 321 lines Merged revisions 8162-8179,8181-8182,8643-8655,8657-8668,8671-8672,8674,8677,8679-8680,8689-8695,8700-8701,8710-8713,8716,9005-9009,9013 via svnmerge from svn+ssh://bugman@xxxxxxxxxxx/svn/relax/branches/ave_noe ........ r8162 | bugman | 2008-12-08 16:41:32 +0100 (Mon, 08 Dec 2008) | 5 lines Fix for the noe.read_constraints() user function. The noe object is called noe_obj. ........ r8163 | bugman | 2008-12-08 16:46:53 +0100 (Mon, 08 Dec 2008) | 7 lines The noe.read_constraints() user function now calls generic_fns.noesy.read_constraints(). The noe user functions need not all point to the specific NOE object! Maybe later the steady-state NOE can be separated from the NOESY, but for now it isn't too illogical for both to be in the same user function class. ........ r8164 | bugman | 2008-12-08 16:48:34 +0100 (Mon, 08 Dec 2008) | 3 lines Created an empty module for NOESY data. ........ r8165 | bugman | 2008-12-09 10:30:36 +0100 (Tue, 09 Dec 2008) | 3 lines Wrote a stub function generic_fns.noesy.read_constraints(). ........ r8166 | bugman | 2008-12-09 10:37:16 +0100 (Tue, 09 Dec 2008) | 3 lines Added a directory to the test-suite for holding NOE restraint data. ........ r8167 | bugman | 2008-12-09 10:39:00 +0100 (Tue, 09 Dec 2008) | 5 lines Added an RNA H-bond Xplor restraint file. This comes from http://bass.chem.yale.edu/labdocs/packages/xplor.html. ........ r8168 | bugman | 2008-12-09 10:45:58 +0100 (Tue, 09 Dec 2008) | 5 lines Added the system test framework for NOE restraint reading tests. This includes one test for the reading of RNA H-bond restraints from an Xplor formatted input file. ........ r8169 | bugman | 2008-12-09 10:47:29 +0100 (Tue, 09 Dec 2008) | 3 lines Renamed 'constraints' to 'restraints' for the NOEs. ........ r8170 | bugman | 2008-12-09 11:04:24 +0100 (Tue, 09 Dec 2008) | 3 lines The RNA sequence of the noe_rna_hbond.dat file is now generated through a new class method. ........ r8171 | bugman | 2008-12-09 11:06:01 +0100 (Tue, 09 Dec 2008) | 3 lines Renamed all the noe.read_constraints() references in the unit tests to noe.read_restraints(). ........ r8172 | bugman | 2008-12-09 13:31:47 +0100 (Tue, 09 Dec 2008) | 5 lines Completed the test_read_xplor_rna() system test. Checks for the restraint list have now been added. ........ r8173 | bugman | 2008-12-09 13:32:57 +0100 (Tue, 09 Dec 2008) | 3 lines Activated the Noe_restraints system test framework. ........ r8174 | bugman | 2008-12-09 13:33:19 +0100 (Tue, 09 Dec 2008) | 3 lines Bug fix in the rna_seq() method. ........ r8175 | bugman | 2008-12-09 13:36:17 +0100 (Tue, 09 Dec 2008) | 3 lines Another bug fix for the rna_seq() sequence generation method. ........ r8176 | bugman | 2008-12-09 13:49:38 +0100 (Tue, 09 Dec 2008) | 3 lines Final fixes for the rna_seq() sequence generation method. ........ r8177 | bugman | 2008-12-09 13:50:30 +0100 (Tue, 09 Dec 2008) | 3 lines Fix for the call to noe.read_restraints() in test_read_xplor_rna(). ........ r8178 | bugman | 2008-12-09 13:57:32 +0100 (Tue, 09 Dec 2008) | 3 lines Removed the non-existent frq arg and a docstring clarification about the relax formatted file. ........ r8179 | bugman | 2008-12-09 14:02:53 +0100 (Tue, 09 Dec 2008) | 3 lines Missing import! ........ r8181 | bugman | 2008-12-10 14:30:44 +0100 (Wed, 10 Dec 2008) | 3 lines Added a missing import. ........ r8182 | bugman | 2008-12-10 15:18:38 +0100 (Wed, 10 Dec 2008) | 3 lines Added some more code to the read_restraints() function. ........ r8643 | bugman | 2009-01-26 11:52:11 +0100 (Mon, 26 Jan 2009) | 3 lines Wrote the __file_format() function for determining the NOE restraint file format. ........ r8644 | bugman | 2009-01-26 13:30:06 +0100 (Mon, 26 Jan 2009) | 3 lines The non-implemented function generic_fns.xplor.parse_noe_restraints() is now being called. ........ r8645 | bugman | 2009-01-26 13:44:06 +0100 (Mon, 26 Jan 2009) | 3 lines Reverted to calling file.readlines() rather than file.read(). ........ r8646 | bugman | 2009-01-26 15:01:10 +0100 (Mon, 26 Jan 2009) | 6 lines Created the Xplor module for handling Xplor formatted files. The function parse_noe_restraints() has been added to parse the NOE restraints. The function strip_comments() has been written to remove Xplor comments from the input data. ........ r8647 | bugman | 2009-01-26 15:24:53 +0100 (Mon, 26 Jan 2009) | 3 lines Created __convert_to_id() to convert from Xplor atom string to relax atom id. ........ r8648 | bugman | 2009-01-26 15:31:05 +0100 (Mon, 26 Jan 2009) | 3 lines Added checks to make sure spin containers corresponding to the Xplor atom strings exist. ........ r8649 | bugman | 2009-01-26 16:26:45 +0100 (Mon, 26 Jan 2009) | 3 lines Typo fix. 'H4' should have been 'N4'! ........ r8650 | bugman | 2009-01-26 16:32:49 +0100 (Mon, 26 Jan 2009) | 3 lines The NOE restraints are now stored in the current data pipe. ........ r8651 | bugman | 2009-01-26 16:39:22 +0100 (Mon, 26 Jan 2009) | 3 lines Fixes for the test_read_xplor_rna() system test. ........ r8652 | bugman | 2009-01-26 16:40:32 +0100 (Mon, 26 Jan 2009) | 5 lines Modified the NOE restraint list so that some restraints are spread across 2 lines. This should test the Xplor parsing code better. ........ r8653 | bugman | 2009-01-26 16:42:12 +0100 (Mon, 26 Jan 2009) | 5 lines Bug fix for the parse_noe_restraints() function. Xplor restraints spread across 2 lines are now properly handled. ........ r8654 | bugman | 2009-01-26 16:43:23 +0100 (Mon, 26 Jan 2009) | 3 lines Added a few comments to test the Xplor parsing even more. ........ r8655 | bugman | 2009-01-26 18:44:13 +0100 (Mon, 26 Jan 2009) | 3 lines Shifted the checks of the atom id strings from the Xplor parser to the NOE restraint reading fn. ........ r8657 | bugman | 2009-01-27 09:35:53 +0100 (Tue, 27 Jan 2009) | 3 lines Missing RelaxError import. ........ r8658 | bugman | 2009-01-27 09:44:38 +0100 (Tue, 27 Jan 2009) | 3 lines Added some test NOEs, in a generic formatted file, for phthalic acid and testing the NOE reading. ........ r8659 | bugman | 2009-01-27 10:01:41 +0100 (Tue, 27 Jan 2009) | 3 lines Created a system test for the reading of a generically formatted NOE restraint file. ........ r8660 | bugman | 2009-01-27 10:15:15 +0100 (Tue, 27 Jan 2009) | 3 lines Removed an unused import. ........ r8661 | bugman | 2009-01-27 10:16:04 +0100 (Tue, 27 Jan 2009) | 3 lines The generically formatted NOE restraint file is now being parsed. ........ r8662 | bugman | 2009-01-27 11:10:45 +0100 (Tue, 27 Jan 2009) | 3 lines Modified the phthalic acid NOE restraint reading test to include pseudo-atoms. ........ r8663 | bugman | 2009-01-27 13:45:15 +0100 (Tue, 27 Jan 2009) | 3 lines Removed the '@' from the pseudo-atom spin names. ........ r8664 | bugman | 2009-01-27 13:47:35 +0100 (Tue, 27 Jan 2009) | 3 lines Wrote a unit test for the creation of pseudo-atom spin containers. ........ r8665 | bugman | 2009-01-27 13:55:57 +0100 (Tue, 27 Jan 2009) | 3 lines Wrote 5 arg unit tests for the spin.create_pseudo() user function. ........ r8666 | bugman | 2009-01-27 14:00:37 +0100 (Tue, 27 Jan 2009) | 3 lines Wrote the interface for the spin.create_pseudo() user function. ........ r8667 | bugman | 2009-01-27 14:03:18 +0100 (Tue, 27 Jan 2009) | 3 lines Fixes for the arg unit tests of spin.create_pseudo(). ........ r8668 | bugman | 2009-01-27 14:06:13 +0100 (Tue, 27 Jan 2009) | 3 lines Imported the non-existant create_pseudo_spin() function. ........ r8671 | bugman | 2009-01-27 16:14:22 +0100 (Tue, 27 Jan 2009) | 3 lines Wrote the create_pseudo_spin() and __linear_ave() functions for pseudo-atom support. ........ r8672 | bugman | 2009-01-27 16:17:07 +0100 (Tue, 27 Jan 2009) | 5 lines Fix for the phthalic acid NOE restraint reading system test. Pseudo-atom creation was not correctly called. ........ r8674 | bugman | 2009-01-27 16:27:54 +0100 (Tue, 27 Jan 2009) | 3 lines Fixes for the create_pseudo_spin() and __linear_ave() functions. ........ r8677 | bugman | 2009-01-27 16:41:23 +0100 (Tue, 27 Jan 2009) | 3 lines Fixes for the 2 test_create_pseudo_spin() unit tests. ........ r8679 | bugman | 2009-01-27 16:49:58 +0100 (Tue, 27 Jan 2009) | 3 lines Fixes for the test_create_pseudo_spin() unit test. The atomic positions are now set. ........ r8680 | bugman | 2009-01-27 16:51:47 +0100 (Tue, 27 Jan 2009) | 3 lines The __linear_ave() now handles the coordinates as numpy arrays. ........ r8689 | bugman | 2009-01-28 11:24:04 +0100 (Wed, 28 Jan 2009) | 3 lines Added some more checks for the test_create_pseudo_spin() unit test. ........ r8690 | bugman | 2009-01-28 11:30:24 +0100 (Wed, 28 Jan 2009) | 3 lines Wrote a second unit test for the creation of a pseudo-spin. ........ r8691 | bugman | 2009-01-28 11:38:57 +0100 (Wed, 28 Jan 2009) | 3 lines Modified the checks for the pseudo-spin creation unit tests. ........ r8692 | bugman | 2009-01-28 11:40:14 +0100 (Wed, 28 Jan 2009) | 5 lines The pseudo-spin name and number is now stored in the member spin containers. This gives a mapping between from the spin to the pseudo-spin. ........ r8693 | bugman | 2009-01-28 11:40:50 +0100 (Wed, 28 Jan 2009) | 3 lines Fixes for test_create_pseudo_spin() and test_create_pseudo_spin2(). ........ r8694 | bugman | 2009-01-28 11:41:27 +0100 (Wed, 28 Jan 2009) | 3 lines One more fix for test_create_pseudo_spin(). ........ r8695 | bugman | 2009-01-28 11:42:32 +0100 (Wed, 28 Jan 2009) | 3 lines The members list is now stored in the pseudo-spin to map this to the respective spin containers. ........ r8700 | bugman | 2009-01-29 09:42:21 +0100 (Thu, 29 Jan 2009) | 3 lines Added a call to calc() to test the quadratic potential calculation. ........ r8701 | bugman | 2009-01-29 16:40:07 +0100 (Thu, 29 Jan 2009) | 5 lines Created a module for calculating different optimisation/energy potentials. The function quad_pot() has been written to provide a flat-bottom potential. ........ r8710 | bugman | 2009-02-02 10:44:48 +0100 (Mon, 02 Feb 2009) | 3 lines Added tests for the existence of the current data pipe. ........ r8711 | bugman | 2009-02-02 10:49:06 +0100 (Mon, 02 Feb 2009) | 3 lines Modified the RelaxNoModelError print out to be more informative, especially for the N-state model. ........ r8712 | bugman | 2009-02-02 10:51:17 +0100 (Mon, 02 Feb 2009) | 3 lines Added the start of the calculate() method. ........ r8713 | bugman | 2009-02-02 10:51:45 +0100 (Mon, 02 Feb 2009) | 3 lines The N-state model is now selected in the NOESY system test. ........ r8716 | bugman | 2009-02-02 11:05:21 +0100 (Mon, 02 Feb 2009) | 3 lines Modified __base_data_types() to include NOE restraints. ........ r9005 | bugman | 2009-04-09 19:33:13 +0200 (Thu, 09 Apr 2009) | 3 lines Fixed the calls to generic_fns.mol_res_spin.spin.create() function. ........ r9006 | bugman | 2009-04-09 19:46:04 +0200 (Thu, 09 Apr 2009) | 5 lines Fix for the rna_seq() method. The create_residue() and create_molecule() functions were being incorrectly called. ........ r9007 | bugman | 2009-04-10 20:43:00 +0200 (Fri, 10 Apr 2009) | 5 lines Added the calc_ave_dist() method. This doesn't work yet and has been cut and paste from an external relax script. ........ r9008 | bugman | 2009-04-15 11:46:03 +0200 (Wed, 15 Apr 2009) | 3 lines Completed the calculate() and calc_ave_dist() methods for the dynamically averaged NOE analysis. ........ r9009 | bugman | 2009-04-15 14:04:02 +0200 (Wed, 15 Apr 2009) | 3 lines Bug fix in the calc_ave_dist() method for multiple models. ........ r9013 | bugman | 2009-04-15 17:06:54 +0200 (Wed, 15 Apr 2009) | 5 lines Bug fix for the calc_ave_dist() method. The negative of the exponential was being used! ........ ................ r9021 | bugman | 2009-04-28 09:02:54 -0400 (Tue, 28 Apr 2009) | 3 lines Fixed the testing of the Monte Carlo simulations. ................ r9022 | bugman | 2009-04-28 09:03:39 -0400 (Tue, 28 Apr 2009) | 5 lines Bug fix. The minimisation statistics are no longer reset by the Monte Carlo simulation setup. ................ r9023 | bugman | 2009-04-28 11:50:25 -0400 (Tue, 28 Apr 2009) | 6 lines The centre() function can now handle pseudoatoms. Positional information is taken from the mol, res, spin data structure rather than the structural object, hence pseudoatoms can be supported. ................ r9024 | bugman | 2009-04-28 11:52:06 -0400 (Tue, 28 Apr 2009) | 3 lines Removed merge tracking for "svnmerge" for svn+ssh://bugman@xxxxxxxxxxx/svn/relax/branches/ave_noe ................ r9028 | bugman | 2009-04-28 12:06:17 -0400 (Tue, 28 Apr 2009) | 3 lines Fix for the __assemble_scaling_matrix() method for the 'fixed' N-state model. ................ r9029 | bugman | 2009-04-28 13:34:45 -0400 (Tue, 28 Apr 2009) | 5 lines Fix for the 'fixed' N-state model. When constraints are automatically turned off for this, the minimisation algorithm should as change. ................ r9030 | bugman | 2009-04-28 13:45:17 -0400 (Tue, 28 Apr 2009) | 6 lines Fixed a bug introduced at r9029. The removal of the 'Method of Multipliers' algorithm with automatic constraint removal didn't take the grid search into account. ................ r9031 | bugman | 2009-04-29 04:41:43 -0400 (Wed, 29 Apr 2009) | 6 lines Fixed a bug introduced at r9023. The spin position was being assumed to be a list of numpy arrays, but in some cases it was simply a numpy array. ................ r9032 | bugman | 2009-04-29 04:57:31 -0400 (Wed, 29 Apr 2009) | 3 lines The lanthanide atoms are now loaded into the relax data store for the lactose N-state model test. ................ r9033 | bugman | 2009-04-29 05:01:49 -0400 (Wed, 29 Apr 2009) | 5 lines Some more fixes for the centre() function. This should now be fully debugged! ................ r9034 | bugman | 2009-04-29 05:10:20 -0400 (Wed, 29 Apr 2009) | 3 lines Added the ave_pos flag to the pcs.centre() user function. ................ r9035 | bugman | 2009-04-29 05:23:36 -0400 (Wed, 29 Apr 2009) | 3 lines Added support for multiple paramagnetic centre extraction to the centre() function. ................ r9036 | bugman | 2009-05-06 04:50:56 -0400 (Wed, 06 May 2009) | 3 lines Added an Xplor NOE restraint file fragment with a methyl group. ................ r9037 | bugman | 2009-05-06 04:55:04 -0400 (Wed, 06 May 2009) | 3 lines Added a system test for the reading of the Xplor pseudoatom data. ................ r9038 | bugman | 2009-05-06 07:52:18 -0400 (Wed, 06 May 2009) | 3 lines Fixes for the NOE restraint system tests. ................ r9039 | bugman | 2009-05-06 10:50:13 -0400 (Wed, 06 May 2009) | 3 lines Added pseudoatom support to the parse_noe_restraints() function. ................ r9040 | bugman | 2009-05-06 11:03:00 -0400 (Wed, 06 May 2009) | 6 lines Rewrote how the Xplor NOE restraints are read. Two new functions, first_parse() and second_parse() have been written to first extract all assign statements and then handle pseudoatoms. ................ r9042 | bugman | 2009-05-09 12:10:07 -0400 (Sat, 09 May 2009) | 5 lines Bug fix for the test_opt_constr_newton_gmw_mt_S2_0_970_te_2048_Rex_0_149() system test. This is solely for Python 2.6. ................ r9043 | bugman | 2009-05-09 12:22:35 -0400 (Sat, 09 May 2009) | 5 lines Python 2.6 bug fix for the RelaxWarnings format() function. The warn.formatwarning() function this replaces has a new keyword arg. ................ Added: branches/relax_disp/generic_fns/noesy.py - copied unchanged from r9043, 1.3/generic_fns/noesy.py branches/relax_disp/generic_fns/xplor.py - copied unchanged from r9043, 1.3/generic_fns/xplor.py branches/relax_disp/maths_fns/potential.py - copied unchanged from r9043, 1.3/maths_fns/potential.py branches/relax_disp/test_suite/shared_data/noe_restraints/ - copied from r9043, 1.3/test_suite/shared_data/noe_restraints/ branches/relax_disp/test_suite/system_tests/noe_restraints.py - copied unchanged from r9043, 1.3/test_suite/system_tests/noe_restraints.py branches/relax_disp/test_suite/system_tests/scripts/phthalic_acid_noes.py - copied unchanged from r9043, 1.3/test_suite/system_tests/scripts/phthalic_acid_noes.py Modified: branches/relax_disp/ (props changed) branches/relax_disp/generic_fns/minimise.py branches/relax_disp/generic_fns/mol_res_spin.py branches/relax_disp/generic_fns/pcs.py branches/relax_disp/generic_fns/pymol.py branches/relax_disp/prompt/noe.py branches/relax_disp/prompt/pcs.py branches/relax_disp/prompt/spin.py branches/relax_disp/relax_warnings.py branches/relax_disp/specific_fns/model_free/main.py branches/relax_disp/specific_fns/model_free/mf_minimise.py branches/relax_disp/specific_fns/n_state_model.py branches/relax_disp/test_suite/system_tests/__init__.py branches/relax_disp/test_suite/system_tests/model_free.py branches/relax_disp/test_suite/system_tests/scripts/lactose_n_state.py branches/relax_disp/test_suite/unit_tests/_generic_fns/spin.py branches/relax_disp/test_suite/unit_tests/_prompt/test_noe.py branches/relax_disp/test_suite/unit_tests/_prompt/test_spin.py branches/relax_disp/test_suite/unit_tests/spin_testing_base.py [This mail would be too long, it was shortened to contain the URLs only.] Modified: branches/relax_disp/generic_fns/minimise.py URL: http://svn.gna.org/viewcvs/relax/branches/relax_disp/generic_fns/minimise.py?rev=9047&r1=9046&r2=9047&view=diff [... 51 lines stripped ...]