relax SVN archive

The Monte Carlo simulation optimisation in the frame order auto-analysis can now be changed.

The number of Sobol' points for PCS numerical integration and the function tolerance can now be set
by the user.

Expansion of the variable check for the frame order auto-analysis.

Updated the frame order auto-analysis __init__() docstring to describe all input arguments.

The function tolerance for optimisation can now be set in the frame order auto-analysis.

As the numerical integration using Sobol' points is not very accurate, an function tolerance of
1e-25 makes no sense. Especially in the first steps with extremely low precision. This change
allows the optimisation to be significantly speed up.

Added a script to perform a full frame order analysis on the synthetic CaM test data.

Fixes for the frame order specific analysis methods for the Monte Carlo simulations.

The parameter names are now skipped if the parameter is not part of the model. This allows the
correct errors and simulation structures to be created.

Created the frame order analysis specific duplicate_data() method.

This allows the model_selection user function to operate on the frame order models.

Merged revisions 17968,17970-17976,17979-17982,17987,17994,17997 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r17968 | bugman | 2012-11-14 12:23:56 +0100 (Wed, 14 Nov 2012) | 6 lines

Bug fix for the grid_search user function.

The elements of the list of integers can be None to indicate that no grid search in that dimension
is to be performed.
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r17970 | bugman | 2012-11-14 17:21:07 +0100 (Wed, 14 Nov 2012) | 5 lines

Created the N_state_model.test_data_copying system test for the rdc.copy and pcs.copy user functions.

These user functions do not exist yet, but this test will be used to implement them.
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r17971 | bugman | 2012-11-14 17:23:10 +0100 (Wed, 14 Nov 2012) | 5 lines

Reactivated the rdc.copy and pcs.copy user function front-ends.

The backends are missing, so relax is currently broken.
........
r17972 | bugman | 2012-11-14 17:34:23 +0100 (Wed, 14 Nov 2012) | 3 lines

Created the RelaxNoAlignError error class for use by rdc.copy and pcs.copy.
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r17973 | bugman | 2012-11-14 17:35:00 +0100 (Wed, 14 Nov 2012) | 3 lines

Fix for the RDC and PCS data copying system test script - the sequence is now also copied.
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r17974 | bugman | 2012-11-14 18:04:50 +0100 (Wed, 14 Nov 2012) | 3 lines

Created the RelaxAlignError error class for use by the rdc.copy and pcs.copy user functions.
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r17975 | bugman | 2012-11-14 18:05:52 +0100 (Wed, 14 Nov 2012) | 6 lines

Implemented the rdc.copy and pcs.copy user function backends.

This code is copied from the relax_data.copy user function and has been tailored to the different
data types.
........
r17976 | bugman | 2012-11-14 18:20:07 +0100 (Wed, 14 Nov 2012) | 3 lines

Fixes for the rdc.copy and pcs.copy backends.
........
r17979 | bugman | 2012-11-14 19:07:06 +0100 (Wed, 14 Nov 2012) | 5 lines

Modified the RDC and PCS data copying system test script to check overwriting.

The rdc.copy and pcs.copy user function should support the overwriting of existent values.
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r17980 | bugman | 2012-11-15 09:17:20 +0100 (Thu, 15 Nov 2012) | 3 lines

The rdc.copy and pcs.copy user functions now support overwriting pre-existing data.
........
r17981 | bugman | 2012-11-15 09:27:09 +0100 (Thu, 15 Nov 2012) | 3 lines

Removed some debugging printouts.
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r17982 | bugman | 2012-11-15 09:27:40 +0100 (Thu, 15 Nov 2012) | 3 lines

The N_state_model.test_data_copying system test now checks the spin RDC and PCS data.
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r17987 | bugman | 2012-11-16 10:47:35 +0100 (Fri, 16 Nov 2012) | 5 lines

Fix for model elimination in the modsel.py model-free sample script.

The eliminate user function should be applied to each data pipe separately.
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r17994 | bugman | 2012-11-16 12:27:38 +0100 (Fri, 16 Nov 2012) | 5 lines

The model_selection user function is now using relax_io.write_data() for its printouts.

This allows for clean formatting when data pipes have long names.
........
r17997 | bugman | 2012-11-16 14:44:53 +0100 (Fri, 16 Nov 2012) | 3 lines

Fix for the relax_io.write_data() function - it can now handle no data being sent in.
........

Merged revisions 17968,17970-17976,17979-17982,17987,17994,17997 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

........
r17968 | bugman | 2012-11-14 12:23:56 +0100 (Wed, 14 Nov 2012) | 6 lines

Bug fix for the grid_search user function.

The elements of the list of integers can be None to indicate that no grid search in that dimension
is to be performed.
........
r17970 | bugman | 2012-11-14 17:21:07 +0100 (Wed, 14 Nov 2012) | 5 lines

Created the N_state_model.test_data_copying system test for the rdc.copy and pcs.copy user functions.

These user functions do not exist yet, but this test will be used to implement them.
........
r17971 | bugman | 2012-11-14 17:23:10 +0100 (Wed, 14 Nov 2012) | 5 lines

Reactivated the rdc.copy and pcs.copy user function front-ends.

The backends are missing, so relax is currently broken.
........
r17972 | bugman | 2012-11-14 17:34:23 +0100 (Wed, 14 Nov 2012) | 3 lines

Created the RelaxNoAlignError error class for use by rdc.copy and pcs.copy.
........
r17973 | bugman | 2012-11-14 17:35:00 +0100 (Wed, 14 Nov 2012) | 3 lines

Fix for the RDC and PCS data copying system test script - the sequence is now also copied.
........
r17974 | bugman | 2012-11-14 18:04:50 +0100 (Wed, 14 Nov 2012) | 3 lines

Created the RelaxAlignError error class for use by the rdc.copy and pcs.copy user functions.
........
r17975 | bugman | 2012-11-14 18:05:52 +0100 (Wed, 14 Nov 2012) | 6 lines

Implemented the rdc.copy and pcs.copy user function backends.

This code is copied from the relax_data.copy user function and has been tailored to the different
data types.
........
r17976 | bugman | 2012-11-14 18:20:07 +0100 (Wed, 14 Nov 2012) | 3 lines

Fixes for the rdc.copy and pcs.copy backends.
........
r17979 | bugman | 2012-11-14 19:07:06 +0100 (Wed, 14 Nov 2012) | 5 lines

Modified the RDC and PCS data copying system test script to check overwriting.

The rdc.copy and pcs.copy user function should support the overwriting of existent values.
........
r17980 | bugman | 2012-11-15 09:17:20 +0100 (Thu, 15 Nov 2012) | 3 lines

The rdc.copy and pcs.copy user functions now support overwriting pre-existing data.
........
r17981 | bugman | 2012-11-15 09:27:09 +0100 (Thu, 15 Nov 2012) | 3 lines

Removed some debugging printouts.
........
r17982 | bugman | 2012-11-15 09:27:40 +0100 (Thu, 15 Nov 2012) | 3 lines

The N_state_model.test_data_copying system test now checks the spin RDC and PCS data.
........
r17987 | bugman | 2012-11-16 10:47:35 +0100 (Fri, 16 Nov 2012) | 5 lines

Fix for model elimination in the modsel.py model-free sample script.

The eliminate user function should be applied to each data pipe separately.
........
r17994 | bugman | 2012-11-16 12:27:38 +0100 (Fri, 16 Nov 2012) | 5 lines

The model_selection user function is now using relax_io.write_data() for its printouts.

This allows for clean formatting when data pipes have long names.
........
r17997 | bugman | 2012-11-16 14:44:53 +0100 (Fri, 16 Nov 2012) | 3 lines

Fix for the relax_io.write_data() function - it can now handle no data being sent in.
........

Merged revisions 17968,17970-17976,17979-17982,17987,17994,17997 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

........
r17968 | bugman | 2012-11-14 12:23:56 +0100 (Wed, 14 Nov 2012) | 6 lines

Bug fix for the grid_search user function.

The elements of the list of integers can be None to indicate that no grid search in that dimension
is to be performed.
........
r17970 | bugman | 2012-11-14 17:21:07 +0100 (Wed, 14 Nov 2012) | 5 lines

Created the N_state_model.test_data_copying system test for the rdc.copy and pcs.copy user functions.

These user functions do not exist yet, but this test will be used to implement them.
........
r17971 | bugman | 2012-11-14 17:23:10 +0100 (Wed, 14 Nov 2012) | 5 lines

Reactivated the rdc.copy and pcs.copy user function front-ends.

The backends are missing, so relax is currently broken.
........
r17972 | bugman | 2012-11-14 17:34:23 +0100 (Wed, 14 Nov 2012) | 3 lines

Created the RelaxNoAlignError error class for use by rdc.copy and pcs.copy.
........
r17973 | bugman | 2012-11-14 17:35:00 +0100 (Wed, 14 Nov 2012) | 3 lines

Fix for the RDC and PCS data copying system test script - the sequence is now also copied.
........
r17974 | bugman | 2012-11-14 18:04:50 +0100 (Wed, 14 Nov 2012) | 3 lines

Created the RelaxAlignError error class for use by the rdc.copy and pcs.copy user functions.
........
r17975 | bugman | 2012-11-14 18:05:52 +0100 (Wed, 14 Nov 2012) | 6 lines

Implemented the rdc.copy and pcs.copy user function backends.

This code is copied from the relax_data.copy user function and has been tailored to the different
data types.
........
r17976 | bugman | 2012-11-14 18:20:07 +0100 (Wed, 14 Nov 2012) | 3 lines

Fixes for the rdc.copy and pcs.copy backends.
........
r17979 | bugman | 2012-11-14 19:07:06 +0100 (Wed, 14 Nov 2012) | 5 lines

Modified the RDC and PCS data copying system test script to check overwriting.

The rdc.copy and pcs.copy user function should support the overwriting of existent values.
........
r17980 | bugman | 2012-11-15 09:17:20 +0100 (Thu, 15 Nov 2012) | 3 lines

The rdc.copy and pcs.copy user functions now support overwriting pre-existing data.
........
r17981 | bugman | 2012-11-15 09:27:09 +0100 (Thu, 15 Nov 2012) | 3 lines

Removed some debugging printouts.
........
r17982 | bugman | 2012-11-15 09:27:40 +0100 (Thu, 15 Nov 2012) | 3 lines

The N_state_model.test_data_copying system test now checks the spin RDC and PCS data.
........
r17987 | bugman | 2012-11-16 10:47:35 +0100 (Fri, 16 Nov 2012) | 5 lines

Fix for model elimination in the modsel.py model-free sample script.

The eliminate user function should be applied to each data pipe separately.
........
r17994 | bugman | 2012-11-16 12:27:38 +0100 (Fri, 16 Nov 2012) | 5 lines

The model_selection user function is now using relax_io.write_data() for its printouts.

This allows for clean formatting when data pipes have long names.
........
r17997 | bugman | 2012-11-16 14:44:53 +0100 (Fri, 16 Nov 2012) | 3 lines

Fix for the relax_io.write_data() function - it can now handle no data being sent in.
........