relax SVN archive

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].

Removed unused plotting 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].

Renamed plotting function to represent the function of writing to file.

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].

Hardcoded xmgrace colour_order, and made function to return data label, and data plot settings, depending on data type.

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].

Added linear constraints for the pivot and average domain translation frame order parameters.

The pivot coordinates are constrained between -999 and 999 Angstrom and the translation between -500
and 500 Angstrom. This allows the frame_order.pdb_model user function to operate in the case of
failed models - often the free rotors fitting to torsionally restricted data - by preventing the PDB
coordinates from being out of the PDB format range. It should also speed up optimisation by
stopping the optimisation of failed models earlier.