relax SVN archive

Merged revisions 21099 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r21099 | bugman | 2013-10-14 20:18:11 +0200 (Mon, 14 Oct 2013) | 11 lines

Modified the Monte Carlo simulation printout behaviour for the minimisation related user functions.

This is to help in fixing bug #21190 (https://gna.org/bugs/?21190).

This includes the calculate, grid_search, and minimise user functions. The new multi-processor
is_queued() method is used to determine if the optimisation code of the specific analysis has queued
rather than run the calculations. If queued, the 'Simulation X' text will not be printed out. This
avoids printing out all the text at the start before anything has happened. The specific
multi-processor optimisation code must provide it's own printouts when each calculation is complete.
........

Modified the Monte Carlo simulation printout behaviour for the minimisation related user functions.

This is to help in fixing bug #21190 (https://gna.org/bugs/?21190).

This includes the calculate, grid_search, and minimise user functions. The new multi-processor
is_queued() method is used to determine if the optimisation code of the specific analysis has queued
rather than run the calculations. If queued, the 'Simulation X' text will not be printed out. This
avoids printing out all the text at the start before anything has happened. The specific
multi-processor optimisation code must provide it's own printouts when each calculation is complete.

Merged revisions 21097 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r21097 | bugman | 2013-10-14 20:06:24 +0200 (Mon, 14 Oct 2013) | 6 lines

Addded a new is_queued() method to the Processor object of the multi package.

This allows the Processor object for the uni and mpi4py multi-processor to be queried to see if any
slave commands have been queued.
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Addded a new is_queued() method to the Processor object of the multi package.

This allows the Processor object for the uni and mpi4py multi-processor to be queried to see if any
slave commands have been queued.

Some basic fixes for the Relax_disp.test_hansen_catia_input system test.

The relax_disp.catia_input user function is not complete, but this allows the Relax_disp system
tests to pass.

A bit of help for some of the R1rho dispersion model system tests.

These fail after the fundamental fix of r21093. The problem is only due to the very coarse grid
search size - a finer grid search allows the solution to be correctly found. However as this is far
too slow, instead the kex parameter is set to be close to the solution to skip a grid search
dimension.

Temporarily turned off the Relax_disp.test_sprangers_cpmg_data_auto_analysis system test.

This commit must be reverted!

Updated the dispersion grid search function to user the loop_parameters() function.

This is an important fix as the specific_analyses.relax_disp.optimisation.grid_search_setup()
function was not matching the rest of the dispersion code, hence the parameters of the grid
increments and bounds were not matching the parameter vector, scaling matrix, target function
parameter depacking, etc.

Added a printout for the pre-set dispersion parameter skipping in grid search.

Changed the operation of the grid search for the relaxation dispersion analysis.

If a parameter is a simple floating number type and it already has a value, then the grid search
over that dimension is fixed. The grid increments are set to 1, and the upper and lower bounds set
to the parameter value. This allows parameters to be pre-set, if known from experiment. They will
nevertheless be optimised via the minimise user function.