relax SVN archive

Renamed return functions, to reflect they are specific for xmgrace plotting.

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].

Made uniform function for returning x_axis and y_axis labels for xmgrace plotting.

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].

Another Python 3 fix - the string.split function no longer exists, it is now only a string method.

Merged revisions 24841 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

........
r24841 | bugman | 2014-07-30 17:33:22 +0200 (Wed, 30 Jul 2014) | 6 lines

Grace string fixes for the alignment tensor parameters defined in the base parameter_object module.

This is essentially for allowing relax to run using Python 3. All Grace '\' characters need to be
escaped as '\\' in Python strings.
........

Grace string fixes for the alignment tensor parameters defined in the base parameter_object module.

This is essentially for allowing relax to run using Python 3. All Grace '\' characters need to be
escaped as '\\' in Python strings.

Enabled pivot optimisation in the full_analysis.py script for the CaM frame order test data.

Fixes for the removal of the RDC data checks from the frame order optimisation functions.

The specific analysis API method overfit_deselect() has now been created to deselect spins which do
not have PCS data or interatomic data containers missing RDC data. The handling of deselected spins
and interatomic data containers is now also correctly handled throughout the frame order specific
code.

Merged revisions 24837 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

........
r24837 | bugman | 2014-07-30 17:01:58 +0200 (Wed, 30 Jul 2014) | 9 lines

Changed the behaviour of the pipe_control.structure.mass.pipe_centre_of_mass() function.

This function returns the CoM and optionally the mass of the structural data loaded into the current
data pipe. However it was matching the structural data to the molecule-residue-spin data structure
and skipping spins that were deselected. This illogical deselection part has been eliminated, as
spins can be deselected for various analysis purposes and this should not change the CoM. The
deletion also significantly speeds up the function.
........

Changed the behaviour of the pipe_control.structure.mass.pipe_centre_of_mass() function.

This function returns the CoM and optionally the mass of the structural data loaded into the current
data pipe. However it was matching the structural data to the molecule-residue-spin data structure
and skipping spins that were deselected. This illogical deselection part has been eliminated, as
spins can be deselected for various analysis purposes and this should not change the CoM. The
deletion also significantly speeds up the function.

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).