relax SVN archive

Fix for the Monte Carlo initialisation of the paramagnetic centre position in the N-state model.

The simulation positions are now initialised to the optimised position.

The alignment tensor objects in the relax data store now support sequential Monte Carlo analyses.

The AlignTensorData.set_sim_num() method was preventing a second Monte Carlo error analysis from
being performed by throwing a RelaxError. The check for previous simulations has been killed.

Fix for the recent changes to the N_state_model.test_mc_sim_failure system test.

Modified the paramag.centre user function printouts for the 'fix' flag.

Fix for the N-state model _minimise_setup_atomic_pos() method for the paramagnetic centre.

The cdp.paramagnetic_centre_sim may not exist prior to Monte Carlo simulations.

Modified the N_state_model.test_mc_sim_failure to demonstrate a failure in paramagnetic centre code.

The failure is for the combination of paramagnetic centre optimisation and Monte Carlo simulations.

Merged revisions 18247 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r18247 | bugman | 2013-01-21 21:25:50 +0100 (Mon, 21 Jan 2013) | 5 lines

Added Monte Carlo simulations to the N_state_model.test_paramag_centre_fit system test.

This is to better test the code paths.
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Added Monte Carlo simulations to the N_state_model.test_paramag_centre_fit system test.

This is to better test the code paths.

Merged revisions 18244-18245 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r18244 | bugman | 2013-01-21 21:01:41 +0100 (Mon, 21 Jan 2013) | 6 lines

Activated the Monte Carlo simulations in the metal_pos_opt.py system test script.

This is to test the combination of Monte Carlo simulations and paramagnetic centre position
optimisation.
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r18245 | bugman | 2013-01-21 21:17:37 +0100 (Mon, 21 Jan 2013) | 3 lines

Fixes for the support of the paramagnetic centre optimisation during Monte Carlo simulations.
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Fixes for the support of the paramagnetic centre optimisation during Monte Carlo simulations.