relax SVN archive

Merged revisions 26305-26306 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

........
r26305 | bugman | 2014-10-17 14:58:52 +0200 (Fri, 17 Oct 2014) | 14 lines

Changed the logic for how the new analysis wizard in the GUI is destroyed.

This relates to bug #22818 (https://gna.org/bugs/?22818), the GUI test suite failures in MS Windows
- PyAssertionError: C++ assertion "Assert failure".

The Destroy() method has been added to the Analysis_wizard class to properly close all elements of
the wizard. This is now called from the menu_new() method of the Analysis_controller class, which
is the target of the menu item and toolbar button.

To allow the test suite to use this, the menu_new() method now accepts the destroy boolean argument.
The test suite can set this to False and then access the GUI elements after calling the method
(however the Destroy() method must be called by the test suite).
........
r26306 | bugman | 2014-10-17 15:05:32 +0200 (Fri, 17 Oct 2014) | 16 lines

Resign of how the new analysis wizard is handled in the GUI tests.

This relates to bug #22818 (https://gna.org/bugs/?22818), the GUI test suite failures in MS Windows
- PyAssertionError: C++ assertion "Assert failure".

The GUI test base class method new_analysis_wizard() has been created to simplify the process. When
a new analysis is desired, this method should be called. It will return the analysis page GUI
element for use in the test. The method standardises the execution of the new analysis wizard and
sets up the analysis in the GUI. It also properly destroys the wizard to avoid the memory leaking
issues such as bug #22818.

All GUI tests have been converted to use new_analysis_wizard(). This allows the GUI tests to pass
on MS Windows. However there are still significant sources of memory leaks (the USER Objects count)
visible in the Windows Task Manager.
........

Added a printout of the frame order model in the target function setup function.

This is printed out when the minimise.calculate, minimise.grid_search, or minimise.execute user
function are called, and is for better feedback, especially in the auto-analysis where the
repetitive optimisations can be confusing.

Implemented the spin_selection Boolean argument for the interatom.define user function.

This has been added to the frontend with a description, and to the backend. When set, it allows the
spin selections to define the interatomic data container selection.

Modified the N_state_model.test_CaM_IQ_tensor_fit system/GUI test for implementing a new feature.

The 'spin_selection' argument has been added to the interatom.define user function. This will be
used to carry the spin selections over into the interatomic data containers.

Updated the N_state_model.test_CaM_IQ_tensor_fit system test so it operates correctly as a GUI test.

All user functions are now executed through the special self._execute_uf() method to allow either
the prompt interpreter or the GUI to execute the user function.

The verbosity argument for the N-state model optimisation is now propagated for more printouts.

The argument for the calculate() and minimise() API methods is now sent into
specific_analyses.n_state_model.optimisation.target_fn_setup(), and from there into the
pipe_control.pcs.return_pcs_data() and pipe_control.rdc.return_rdc_data() functions. That way the
number of RDCs and PCSs used in the N-state model is reported back to the user for better feedback.

Added printouts to pipe_control.pcs.return_pcs_data() and pipe_control.rdc.return_rdc_data().

These functions now accept the verbosity argument which if greater than 0 will activate printouts of
how many RDCs or PCSs have been assembled for each alignment. This will be useful for user feedback
as the spin verses interatomic data container selections can be difficult to understand.

Speed up of the N_state_model.test_CaM_IQ_tensor_fit system test.

This test is however still far too slow.

Added spacing after the minimise.grid_search user function setup printouts.

This is for better spacing for the next messages from the specific analysis.

Lists of lists containing rows of None are now better supported by the lib.xml functions.

The object_to_xml() function will now convert the float parts to IEEE-754 byte arrays, and the None
parts will be stored as None in the <ieee_754_byte_array> list node. The matching xml_to_object()
method has also been modified to read in this new node format. This affects the results.write and
state.save user functions (as well as the results.read and state.load user functions).