relax SVN archive

Renamed the class 'Str_object' to 'Base_struct_API'.

Epytext fixes for the docstring of the structural API write_pdb_file() stub method.

Fixed the opt_constr_cd_mt_S2_0_970_te_2048_Rex_0_149() system test.

This optimisation now works, thanks to r5624. So the optimisation stats were updated.

Fix for the test_opt_constr_bfgs_back_S2_0_970_te_2048_Rex_0_149() system test.

The optimisation stats hard coded into the test are now correct.

Fix for the test_opt_constr_bfgs_mt_S2_0_970_te_2048_Rex_0_149() system test.

The optimisation stats hard coded into the test are now correct.

Fix for the test_opt_constr_cd_mt_S2_0_970_te_2048_Rex_0_149() system test.

After the fix of r5622, this optimisation now works correctly!!! So the optimisation stats have
been updated in the test.

Merged revisions 5622 via svnmerge from
svn+ssh://bugman@.../svn/relax/1.3

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r5622 | bugman | 2008-04-13 16:17:09 +0200 (Sun, 13 Apr 2008) | 7 lines

Bug fix for optimisation when order parameters of exactly zero are encountered.

The steady-state NOE value, gradient, and Hessian is properly calculated when an order parameter of
0.0 is encountered. The 0.0/0.0 is avoided and instead the value, gradient, and Hessian components
of 1.0, 0.0, and 0.0 respectively are set.
........

Blocked revisions 5615-5621 via svnmerge

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r5615 | bugman | 2008-04-13 11:57:54 +0200 (Sun, 13 Apr 2008) | 3 lines

Created two new RelaxError classes: RelaxSpinTypeError and RelaxProtonTypeError.
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r5616 | bugman | 2008-04-13 12:01:27 +0200 (Sun, 13 Apr 2008) | 3 lines

Added checks for the heteronucleus and attached proton type to the model-free minimise() method.
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r5617 | bugman | 2008-04-13 12:05:43 +0200 (Sun, 13 Apr 2008) | 3 lines

Shifted the heteronucleus and attached proton type tests to a place where they will be executed.
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r5618 | bugman | 2008-04-13 14:53:42 +0200 (Sun, 13 Apr 2008) | 3 lines

Created the mesg_opt_debug() method to aid in the debugging of the optimisation system tests.
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r5619 | bugman | 2008-04-13 14:55:50 +0200 (Sun, 13 Apr 2008) | 5 lines

Fix for the test_opt_constr_newton_gmw_mt_S2_0_970_te_2048_Rex_0_149() system test.

The optimisation stats are now correct.
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r5620 | bugman | 2008-04-13 15:00:50 +0200 (Sun, 13 Apr 2008) | 3 lines

Modified all the optimisation system tests to use the string returned by mesg_opt_debug().
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r5621 | bugman | 2008-04-13 15:34:05 +0200 (Sun, 13 Apr 2008) | 5 lines

Fix for the test_opt_constr_newton_gmw_back_S2_0_970_te_2048_Rex_0_149() system test.

The optimisation stats are now correct.
........

Bug fix for optimisation when order parameters of exactly zero are encountered.

The steady-state NOE value, gradient, and Hessian is properly calculated when an order parameter of
0.0 is encountered. The 0.0/0.0 is avoided and instead the value, gradient, and Hessian components
of 1.0, 0.0, and 0.0 respectively are set.

Fix for the test_opt_constr_newton_gmw_back_S2_0_970_te_2048_Rex_0_149() system test.

The optimisation stats are now correct.