Author: bugman
Date: Sat May 9 18:51:03 2009
New Revision: 9046
URL: http://svn.gna.org/viewcvs/relax?rev=9046&view=rev
Log:
Merged revisions 9026-9045 via svnmerge from
svn+ssh://bugman@xxxxxxxxxxx/svn/relax/1.3
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r9028 | bugman | 2009-04-28 18:06:17 +0200 (Tue, 28 Apr 2009) | 3 lines
Fix for the __assemble_scaling_matrix() method for the 'fixed' N-state
model.
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r9029 | bugman | 2009-04-28 19:34:45 +0200 (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.
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r9030 | bugman | 2009-04-28 19:45:17 +0200 (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.
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r9031 | bugman | 2009-04-29 10:41:43 +0200 (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.
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r9032 | bugman | 2009-04-29 10:57:31 +0200 (Wed, 29 Apr 2009) | 3 lines
The lanthanide atoms are now loaded into the relax data store for the
lactose N-state model test.
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r9033 | bugman | 2009-04-29 11:01:49 +0200 (Wed, 29 Apr 2009) | 5 lines
Some more fixes for the centre() function.
This should now be fully debugged!
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r9034 | bugman | 2009-04-29 11:10:20 +0200 (Wed, 29 Apr 2009) | 3 lines
Added the ave_pos flag to the pcs.centre() user function.
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r9035 | bugman | 2009-04-29 11:23:36 +0200 (Wed, 29 Apr 2009) | 3 lines
Added support for multiple paramagnetic centre extraction to the centre()
function.
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r9036 | bugman | 2009-05-06 10:50:56 +0200 (Wed, 06 May 2009) | 3 lines
Added an Xplor NOE restraint file fragment with a methyl group.
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r9037 | bugman | 2009-05-06 10:55:04 +0200 (Wed, 06 May 2009) | 3 lines
Added a system test for the reading of the Xplor pseudoatom data.
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r9038 | bugman | 2009-05-06 13:52:18 +0200 (Wed, 06 May 2009) | 3 lines
Fixes for the NOE restraint system tests.
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r9039 | bugman | 2009-05-06 16:50:13 +0200 (Wed, 06 May 2009) | 3 lines
Added pseudoatom support to the parse_noe_restraints() function.
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r9040 | bugman | 2009-05-06 17:03:00 +0200 (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.
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r9042 | bugman | 2009-05-09 18:10:07 +0200 (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.
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r9043 | bugman | 2009-05-09 18:22:35 +0200 (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.
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Added:
branches/bmrb/test_suite/shared_data/noe_restraints/pseudo_atoms.dat
- copied unchanged from r9043,
1.3/test_suite/shared_data/noe_restraints/pseudo_atoms.dat
Modified:
branches/bmrb/ (props changed)
branches/bmrb/generic_fns/noesy.py
branches/bmrb/generic_fns/pcs.py
branches/bmrb/generic_fns/xplor.py
branches/bmrb/prompt/pcs.py
branches/bmrb/relax_warnings.py
branches/bmrb/specific_fns/n_state_model.py
branches/bmrb/test_suite/system_tests/model_free.py
branches/bmrb/test_suite/system_tests/noe_restraints.py
branches/bmrb/test_suite/system_tests/scripts/lactose_n_state.py
branches/bmrb/test_suite/system_tests/scripts/phthalic_acid_noes.py
[This mail would be too long, it was shortened to contain the URLs only.]
Modified: branches/bmrb/generic_fns/noesy.py
URL:
http://svn.gna.org/viewcvs/relax/branches/bmrb/generic_fns/noesy.py?rev=9046&r1=9045&r2=9046&view=diff
Modified: branches/bmrb/generic_fns/pcs.py
URL:
http://svn.gna.org/viewcvs/relax/branches/bmrb/generic_fns/pcs.py?rev=9046&r1=9045&r2=9046&view=diff
Modified: branches/bmrb/generic_fns/xplor.py
URL:
http://svn.gna.org/viewcvs/relax/branches/bmrb/generic_fns/xplor.py?rev=9046&r1=9045&r2=9046&view=diff
Modified: branches/bmrb/prompt/pcs.py
URL:
http://svn.gna.org/viewcvs/relax/branches/bmrb/prompt/pcs.py?rev=9046&r1=9045&r2=9046&view=diff
Modified: branches/bmrb/relax_warnings.py
URL:
http://svn.gna.org/viewcvs/relax/branches/bmrb/relax_warnings.py?rev=9046&r1=9045&r2=9046&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=9046&r1=9045&r2=9046&view=diff
Modified: branches/bmrb/test_suite/system_tests/model_free.py
URL:
http://svn.gna.org/viewcvs/relax/branches/bmrb/test_suite/system_tests/model_free.py?rev=9046&r1=9045&r2=9046&view=diff
Modified: branches/bmrb/test_suite/system_tests/noe_restraints.py
URL:
http://svn.gna.org/viewcvs/relax/branches/bmrb/test_suite/system_tests/noe_restraints.py?rev=9046&r1=9045&r2=9046&view=diff
Modified: branches/bmrb/test_suite/system_tests/scripts/lactose_n_state.py
URL:
http://svn.gna.org/viewcvs/relax/branches/bmrb/test_suite/system_tests/scripts/lactose_n_state.py?rev=9046&r1=9045&r2=9046&view=diff
Modified: branches/bmrb/test_suite/system_tests/scripts/phthalic_acid_noes.py
URL:
http://svn.gna.org/viewcvs/relax/branches/bmrb/test_suite/system_tests/scripts/phthalic_acid_noes.py?rev=9046&r1=9045&r2=9046&view=diff
r9046 - in /branches/bmrb: ./ generic_fns/ prompt/ specific_fns/ test_suite/shared_data/noe_restraints/ test_suite/system_te...