relax SVN archive

Merged revisions 27695 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r27695 | bugman | 2015-02-20 11:49:51 +0100 (Fri, 20 Feb 2015) | 8 lines

Created the Structure.test_bug_23295_ss_metadata_merge system test.

This is to catch bug #23295 (https://gna.org/bugs/?23295), the PDB secondary structure HELIX and
SHEET records not updated when merging molecules. This uses the '2BE6_secondary_structure.pdb'
structure file and 'test.py' relax script contents as the test, checking the HELIX and SHEET
records.
........

Created the Structure.test_bug_23295_ss_metadata_merge system test.

This is to catch bug #23295 (https://gna.org/bugs/?23295), the PDB secondary structure HELIX and
SHEET records not updated when merging molecules. This uses the '2BE6_secondary_structure.pdb'
structure file and 'test.py' relax script contents as the test, checking the HELIX and SHEET
records.

Merged revisions 27690-27692 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r27690 | bugman | 2015-02-20 10:07:31 +0100 (Fri, 20 Feb 2015) | 7 lines

Improved the RelaxWarning for missing atom numbers in the PDB CONECT records.

This is for the structure.read_pdb user function. Now only one warning is given for the entire PDB
file listing all of the missing atom numbers rather than one warning per missing atom. This can
significantly compact the warnings, removing a lot of repetition.
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r27691 | bugman | 2015-02-20 10:23:44 +0100 (Fri, 20 Feb 2015) | 8 lines

Improved the quality of the printouts from the structure.read_pdb user function.

This also affects the structure.read_gaussian and structure.read_xyz user functions. The messages
about adding new molecules or merging with existing molecules has been significantly improved. The
text with the model information is now only printed if the model number is present in the PDB file
or has been supplied by the user.
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r27692 | bugman | 2015-02-20 11:26:56 +0100 (Fri, 20 Feb 2015) | 10 lines

Fixes for all of the PDB documentation HTML links in the docstrings.

The PDB have shifted their documentation from http://www.wwpdb.org/documentation/format33/v3.3.html
to http://www.wwpdb.org/documentation/file-format/format33/v3.3.html, stupidly without redirects.
This will create dead links in the relax API documentation at http://www.nmr-relax.com/api/3.3/, as
well as the older API documentation (http://www.nmr-relax.com/api/2.2/,
http://www.nmr-relax.com/api/3.0/, http://www.nmr-relax.com/api/3.1/,
http://www.nmr-relax.com/api/3.2/).
........

Merged revisions 27690-27692 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

........
r27690 | bugman | 2015-02-20 10:07:31 +0100 (Fri, 20 Feb 2015) | 7 lines

Improved the RelaxWarning for missing atom numbers in the PDB CONECT records.

This is for the structure.read_pdb user function. Now only one warning is given for the entire PDB
file listing all of the missing atom numbers rather than one warning per missing atom. This can
significantly compact the warnings, removing a lot of repetition.
........
r27691 | bugman | 2015-02-20 10:23:44 +0100 (Fri, 20 Feb 2015) | 8 lines

Improved the quality of the printouts from the structure.read_pdb user function.

This also affects the structure.read_gaussian and structure.read_xyz user functions. The messages
about adding new molecules or merging with existing molecules has been significantly improved. The
text with the model information is now only printed if the model number is present in the PDB file
or has been supplied by the user.
........
r27692 | bugman | 2015-02-20 11:26:56 +0100 (Fri, 20 Feb 2015) | 10 lines

Fixes for all of the PDB documentation HTML links in the docstrings.

The PDB have shifted their documentation from http://www.wwpdb.org/documentation/format33/v3.3.html
to http://www.wwpdb.org/documentation/file-format/format33/v3.3.html, stupidly without redirects.
This will create dead links in the relax API documentation at http://www.nmr-relax.com/api/3.3/, as
well as the older API documentation (http://www.nmr-relax.com/api/2.2/,
http://www.nmr-relax.com/api/3.0/, http://www.nmr-relax.com/api/3.1/,
http://www.nmr-relax.com/api/3.2/).
........

Fixes for all of the PDB documentation HTML links in the docstrings.

The PDB have shifted their documentation from http://www.wwpdb.org/documentation/format33/v3.3.html
to http://www.wwpdb.org/documentation/file-format/format33/v3.3.html, stupidly without redirects.
This will create dead links in the relax API documentation at http://www.nmr-relax.com/api/3.3/, as
well as the older API documentation (http://www.nmr-relax.com/api/2.2/,
http://www.nmr-relax.com/api/3.0/, http://www.nmr-relax.com/api/3.1/,
http://www.nmr-relax.com/api/3.2/).

Improved the quality of the printouts from the structure.read_pdb user function.

This also affects the structure.read_gaussian and structure.read_xyz user functions. The messages
about adding new molecules or merging with existing molecules has been significantly improved. The
text with the model information is now only printed if the model number is present in the PDB file
or has been supplied by the user.

Improved the RelaxWarning for missing atom numbers in the PDB CONECT records.

This is for the structure.read_pdb user function. Now only one warning is given for the entire PDB
file listing all of the missing atom numbers rather than one warning per missing atom. This can
significantly compact the warnings, removing a lot of repetition.

Merged revisions 27687 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

........
r27687 | bugman | 2015-02-20 09:35:07 +0100 (Fri, 20 Feb 2015) | 8 lines

Fix for bug #23294 (https://gna.org/bugs/?23294).

This is the automatic merging of PDB molecules resulting in an IndexError. Now if only a single
molecule name is supplied, this will be used for all molecules in the PDB file. The result is that
the structural data will all be automatically merged into a single molecule. This merging is
communicated to the user via the current printouts.
........

Merged revisions 27687 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

........
r27687 | bugman | 2015-02-20 09:35:07 +0100 (Fri, 20 Feb 2015) | 8 lines

Fix for bug #23294 (https://gna.org/bugs/?23294).

This is the automatic merging of PDB molecules resulting in an IndexError. Now if only a single
molecule name is supplied, this will be used for all molecules in the PDB file. The result is that
the structural data will all be automatically merged into a single molecule. This merging is
communicated to the user via the current printouts.
........

Fix for bug #23294 (https://gna.org/bugs/?23294).

This is the automatic merging of PDB molecules resulting in an IndexError. Now if only a single
molecule name is supplied, this will be used for all molecules in the PDB file. The result is that
the structural data will all be automatically merged into a single molecule. This merging is
communicated to the user via the current printouts.