relax SVN archive

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.
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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.

Modified all the optimisation system tests to use the string returned by mesg_opt_debug().

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.

Created the mesg_opt_debug() method to aid in the debugging of the optimisation system tests.

Shifted the heteronucleus and attached proton type tests to a place where they will be executed.

Added checks for the heteronucleus and attached proton type to the model-free minimise() method.

Created two new RelaxError classes: RelaxSpinTypeError and RelaxProtonTypeError.

Merged revisions 5611-5612 via svnmerge from
svn+ssh://bugman@.../svn/relax/1.3

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r5611 | bugman | 2008-04-13 11:04:28 +0200 (Sun, 13 Apr 2008) | 6 lines

Fix for bug #11483 (https://gna.org/bugs/?11483).

The get_mf_data() method has been expanded to handle both Modelfree4 mfout column fusion bugs. This
method should now be much more robust for parsing the mfout file.
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r5612 | bugman | 2008-04-13 11:06:36 +0200 (Sun, 13 Apr 2008) | 3 lines

Removed some code for handling corrupt mfout files which was made redundant by the bug fix in r5611.
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