relax SVN archive

Added the relaxation dispersion module to the auto_analyses package __all__ list.

Merged revisions 19456 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r19456 | bugman | 2013-04-11 14:11:10 +0200 (Thu, 11 Apr 2013) | 3 lines

Formatting change for the auto_analyses __all__ package list.
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Formatting change for the auto_analyses __all__ package list.

Created a basic initial auto-analysis script for relaxation dispersion.

This currently only supports the optimisation of the 'exp_fit' diffusion model, but has all of the
infrastructure set up to make it easy to add other models.

Rearrangements of the 2 system tests of Fleming Hansen's CPMG data.

The system tests are now called Relax_disp.test_hansen_cpmg_data_fast_2site and
Relax_disp.test_hansen_cpmg_data_slow_2site, and the system test scripts are now all in
test_suite/system_tests/scripts/relax_disp/.

Merged revisions 19452 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r19452 | bugman | 2013-04-11 11:23:27 +0200 (Thu, 11 Apr 2013) | 8 lines

Modified pipe_control.plotting.assemble_data_series_series() to handle dictionaries with keys as values.

This will be useful in, for example, relaxation dispersion for plotting the dispersion curves. In
this case, the R2eff values are in a dictionary where the keys are the values to plot against. This
is different from the current case where the X and Y data dictionaries are required to have the same
keys. These changes expand the capabilities of the grace.write user function.
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Modified pipe_control.plotting.assemble_data_series_series() to handle dictionaries with keys as values.

This will be useful in, for example, relaxation dispersion for plotting the dispersion curves. In
this case, the R2eff values are in a dictionary where the keys are the values to plot against. This
is different from the current case where the X and Y data dictionaries are required to have the same
keys. These changes expand the capabilities of the grace.write user function.

Merged revisions 19450 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r19450 | bugman | 2013-04-11 10:33:20 +0200 (Thu, 11 Apr 2013) | 7 lines

Changed how pipe_control.plotting.assemble_data_seq_value() determines the number of graph sets.

Instead of counting the maximum number of spins per residue, different spin names are now checked
across the sequence. This is needed as a single residue could have a different type of spin. This
was caught by the Mf.test_dauvergne_protocol system test.
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Changed how pipe_control.plotting.assemble_data_seq_value() determines the number of graph sets.

Instead of counting the maximum number of spins per residue, different spin names are now checked
across the sequence. This is needed as a single residue could have a different type of spin. This
was caught by the Mf.test_dauvergne_protocol system test.

Merged revisions 19442-19448 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r19442 | bugman | 2013-04-10 19:44:37 +0200 (Wed, 10 Apr 2013) | 6 lines

Added a link to the PDF user manual from the HTML user manual.

This will affect all pages at http://www.nmr-relax.com/manual/ by adding an icon to the navigation
bar pointing to the PDF manual at http://download.gna.org/relax/manual/relax.pdf.
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r19443 | bugman | 2013-04-11 09:30:16 +0200 (Thu, 11 Apr 2013) | 5 lines

Bug fix for the new pipe_control.mol_res_spin.count_max_spins_per_residue() function.

This function, introduced at r19403, was not returning the correct variable.
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r19444 | bugman | 2013-04-11 09:31:49 +0200 (Thu, 11 Apr 2013) | 6 lines

The plotting of residue or spin numbers verses values now handles multiple spin types properly.

This is in the pipe_control.plotting.assemble_data_seq_value() function. The spin name is being
used to identify different spin types for the graph sets.
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r19445 | bugman | 2013-04-11 09:32:57 +0200 (Thu, 11 Apr 2013) | 5 lines

Fix for the Noe.test_noe_analysis system test.

The set labels are now different in that they no longer end in '. '.
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r19446 | bugman | 2013-04-11 09:40:53 +0200 (Thu, 11 Apr 2013) | 5 lines

The pipe_control.mol_res_spin.count_max_spins_per_residue() function now accepts a spin ID argument.

This can be used to restrict the spins to count.
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r19447 | bugman | 2013-04-11 09:42:37 +0200 (Thu, 11 Apr 2013) | 5 lines

The spin ID string is now being used by the plotting functions.

The spin ID was not being passed into the assemble_data_*() functions.
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r19448 | bugman | 2013-04-11 09:42:58 +0200 (Thu, 11 Apr 2013) | 3 lines

Removed a debugging printout.
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