relax SVN archive

Merged revisions 27667 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r27667 | bugman | 2015-02-19 14:22:50 +0100 (Thu, 19 Feb 2015) | 6 lines

Created the Structure.test_bug_23293_missing_hetatm system test.

This is to catch bug #23293 (https://gna.org/bugs/?23293), the PDB HETATM loading error whereby the
last HETATM record is sometimes not read from the PDB file.
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Created the Structure.test_bug_23293_missing_hetatm system test.

This is to catch bug #23293 (https://gna.org/bugs/?23293), the PDB HETATM loading error whereby the
last HETATM record is sometimes not read from the PDB file.

Merged revisions 27661-27662,27664 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r27661 | bugman | 2015-02-17 16:27:20 +0100 (Tue, 17 Feb 2015) | 6 lines

Added some error checking for the monte_carlo.setup user function.

A RelaxError is now raised if the number of simulations is less than 3. This prevents Python errors
when later calling the monte_carlo.error_analysis user function.
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r27662 | bugman | 2015-02-17 16:48:45 +0100 (Tue, 17 Feb 2015) | 6 lines

Test suite fixes for the error checking in the monte_carlo.setup user function.

The number of simulations has been increased from either 1 or 2 in all tests to the minimal number
of simulations (3).
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r27664 | bugman | 2015-02-18 17:55:35 +0100 (Wed, 18 Feb 2015) | 3 lines

Small fix for the structure.write_pdb user function for handling old relax state and results files.
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Merged revisions 27661-27662,27664 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r27661 | bugman | 2015-02-17 16:27:20 +0100 (Tue, 17 Feb 2015) | 6 lines

Added some error checking for the monte_carlo.setup user function.

A RelaxError is now raised if the number of simulations is less than 3. This prevents Python errors
when later calling the monte_carlo.error_analysis user function.
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r27662 | bugman | 2015-02-17 16:48:45 +0100 (Tue, 17 Feb 2015) | 6 lines

Test suite fixes for the error checking in the monte_carlo.setup user function.

The number of simulations has been increased from either 1 or 2 in all tests to the minimal number
of simulations (3).
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r27664 | bugman | 2015-02-18 17:55:35 +0100 (Wed, 18 Feb 2015) | 3 lines

Small fix for the structure.write_pdb user function for handling old relax state and results files.
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Small fix for the structure.write_pdb user function for handling old relax state and results files.

Fix to allow Monte Carlo simulations to be repeated in the frame order analysis.

The code for checking for pre-existing Monte Carlo simulation data structures and raising a
RelaxError if anything is found has been deleted.

Test suite fixes for the error checking in the monte_carlo.setup user function.

The number of simulations has been increased from either 1 or 2 in all tests to the minimal number
of simulations (3).

Added some error checking for the monte_carlo.setup user function.

A RelaxError is now raised if the number of simulations is less than 3. This prevents Python errors
when later calling the monte_carlo.error_analysis user function.

Merged revisions 27656 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r27656 | bugman | 2015-02-17 09:44:53 +0100 (Tue, 17 Feb 2015) | 7 lines

Fix for bug #23288 (https://gna.org/bugs/?23288).

This is the failure of the structure.read_pdb user function when simultaneously merging multiple
molecules from one file. The set_mol_name and set_model_num arguments are now converted to lists
equal to the length of the read_mol and read_model arguments simultaneously, if supplied.
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Merged revisions 27635-27639,27654-27655 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r27635 | bugman | 2015-02-12 19:42:34 +0100 (Thu, 12 Feb 2015) | 10 lines

Created new system tests for implementing new functionality for the structure.mean user function.

This includes the Structure.test_mean_models and Structure.test_mean_molecules. The idea is to
convert the user function to the new pipes/models/molecules/atom_id design. This will allow
molecules with non-identical sequences and atomic compositions to be averaged. The set_mol_name and
set_model_num arguments from the structure.read_pdb, structure.read_gaussian, and structure.read_xyz
user functions will also be implemented to allow the mean structure to be stored alongside the other
molecules.
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r27636 | bugman | 2015-02-13 17:05:57 +0100 (Fri, 13 Feb 2015) | 3 lines

Some fixes for the checks in the Structure.test_mean_molecules system test.
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r27637 | bugman | 2015-02-13 17:06:35 +0100 (Fri, 13 Feb 2015) | 3 lines

Fix for the structure.mean user function call in the Structure.test_mean_models system test.
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r27638 | bugman | 2015-02-13 17:33:19 +0100 (Fri, 13 Feb 2015) | 7 lines

Expanded the checking in all the Structure.test_mean* system tests to cover all atomic information.

This includes the Structure.test_mean, Structure.test_mean_models, and Structure.test_mean_molecules
system tests. All structural data is now carefully checked to make sure that the structure.mean
user function operates correctly.
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r27639 | bugman | 2015-02-13 17:45:08 +0100 (Fri, 13 Feb 2015) | 15 lines

Converted the structure.mean user function to the new pipe/model/molecule/atom_id design.

This allows the average structure calculation to work on atomic coordinates from different data
pipes, different structural models, and different molecules. The user function backend uses the new
pipe_control.structure.main.assemble_structural_coordinates() function to assemble the common atom
coordinates, molecule names, residue names, residue numbers, atom names and elements. All this
information is then used to construct a new molecule container for storing the average structure in
the internal structural object.

To allow for the averaged structural data to be stored, the internal structural object method
add_coordinates() has been created. This is modelled on the PDB, Gaussian, and XYZ format loading
methods. The internal structural object mean() method is no longer used, but remains for anyone who
might have interest in the future (though as it is untested, bit-rot will be a problem).
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r27654 | bugman | 2015-02-17 09:27:42 +0100 (Tue, 17 Feb 2015) | 3 lines

Small correction for the structure.read_pdb user function description.
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r27655 | bugman | 2015-02-17 09:31:42 +0100 (Tue, 17 Feb 2015) | 6 lines

Created the Structure.test_read_merge_simultaneous system test.

This is to demonstrate a failure in the structure.read_pdb user function when merging multiple
molecules from one file into one molecule simultaneously with a single user function call.
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