relax SVN archive

Removed the RDC data checks from the frame order optimisation.

This is in the minimise_setup_rdcs() and store_bc_data() functions of the
specific_analyses.frame_order.optimisation module, called before and after all optimisation. The
reason was identified by profiling - this check was adding significant amounts of time to the setup
and results unpacking parts of the optimisation. Specifically the interatomic_loop() function was
identified via profiling as the function requiring the most amount of cumulative time in the
Frame_order.test_auto_analysis system test (17 seconds out of a total of ~60 seconds).

Fix for the previous commit (r24834).

The results directory was incorrectly set.

Updated the full_analysis.py script for the CaM frame order test data.

This is for the recent changes to the auto-analysis with the Optimisation_settings object and for
the changes of this branch.

Speed up of the Frame_order.test_auto_analysis system test.

This involves limiting the maximum number of optimisation steps to 20 for most parts (the rigid
model excluded so the average domain position is correctly found), and using the PCS subset data for
the full data set.

The frame order auto-analysis Optimisation_settings object now handles the maximum iterations.

The new max_iter argument has been added to the add_min() method, and the new get_min_max_iter()
method added to fetch the value. This is used in the auto-analysis to set the maximum number of
optimisation iterations in the minimise.execute user function calls. Limiting this will be of
greatest benefit for the test suite.

Removed un-used return_grace_data..() function.

sr #3124(https://gna.org/support/?3124): Grace graphs production for R1rho analysis with R2_eff as function of Omega_eff.
sr #3138(https://gna.org/support/?3138): Interpolating theta through spin-lock offset [Omega], rather than spin-lock field strength [w1].

Fix for output catching after re-order or return_offset_data() function.

sr #3124(https://gna.org/support/?3124): Grace graphs production for R1rho analysis with R2_eff as function of Omega_eff.
sr #3138(https://gna.org/support/?3138): Interpolating theta through spin-lock offset [Omega], rather than spin-lock field strength [w1].

Streamlined plotting functions, to have similar input.

Reordered the output from return_offset_data(), interpolate_disp() and interpolate_offset(), to reflect the order of data type.
Made the input to return_grace_data_vs_disp(), return_grace_data_vs_offset the same().
Added the interpolate flag to return_grace_data_vs_disp() and return_grace_data_vs_offset(), to help return correct X-value.
Added the interpolate flag to return_x_y_point(), to help determine if "disp point" or "offset point" should be returned.
Added the "offset point" to return_x_y_point() function, to make it possible to plot against offset.
Cleaned up the return_grace_data_vs_offset() function, to use newly created return_x_y_labels() function.

sr #3124(https://gna.org/support/?3124): Grace graphs production for R1rho analysis with R2_eff as function of Omega_eff.
sr #3138(https://gna.org/support/?3138): Interpolating theta through spin-lock offset [Omega], rather than spin-lock field strength [w1].

Reverted r24827 as this was two commits mixed up.

The command used was:
svn merge -r24827:r24826 .

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r24827 | tlinnet | 2014-07-30 12:53:04 +0200 (Wed, 30 Jul 2014) | 4 lines

Fix for output catching after re-order or return_offset_data() function.

sr #3124(https://gna.org/support/?3124): Grace graphs production for R1rho analysis with R2_eff as function of Omega_eff.
sr #3138(https://gna.org/support/?3138): Interpolating theta through spin-lock offset [Omega], rather than spin-lock field strength [w1].
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.....

Fix for output catching after re-order or return_offset_data() function.

sr #3124(https://gna.org/support/?3124): Grace graphs production for R1rho analysis with R2_eff as function of Omega_eff.
sr #3138(https://gna.org/support/?3138): Interpolating theta through spin-lock offset [Omega], rather than spin-lock field strength [w1].