relax SVN archive

Merged revisions 18531 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r18531 | bugman | 2013-02-20 15:47:45 +0100 (Wed, 20 Feb 2013) | 9 lines

Fix for bug #20531 (https://gna.org/bugs/?20531).

This is the bug of the RelaxFault during the final stages of the auto_analysis.dauvergne_protocol
model-free analysis when the Molmol and PyMOL macros are being created. The problem was caused by
model m9 (just the Rex parameter) when trying to determine what the order parameter for fast (< 200
ps) motions is. The code was assuming that the model-free model would always contain an order
parameter. It is very strange that this has only been rarely encountered!
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Fix for bug #20531 (https://gna.org/bugs/?20531).

This is the bug of the RelaxFault during the final stages of the auto_analysis.dauvergne_protocol
model-free analysis when the Molmol and PyMOL macros are being created. The problem was caused by
model m9 (just the Rex parameter) when trying to determine what the order parameter for fast (< 200
ps) motions is. The code was assuming that the model-free model would always contain an order
parameter. It is very strange that this has only been rarely encountered!

Merged revisions 18529 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r18529 | bugman | 2013-02-20 15:43:12 +0100 (Wed, 20 Feb 2013) | 3 lines

Implemented the PDB SHEET record writing function generic_fns.structure.pdb_write.sheet().
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Implemented the PDB SHEET record writing function generic_fns.structure.pdb_write.sheet().

Merged revisions 18527 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r18527 | bugman | 2013-02-20 15:37:20 +0100 (Wed, 20 Feb 2013) | 5 lines

The Mf.test_bug_20531_molmol_macro_write_relaxfault system test now catches bug #20531.

This now uses the results file attached to the bug report https://gna.org/bugs/?20531.
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The Mf.test_bug_20531_molmol_macro_write_relaxfault system test now catches bug #20531.

This now uses the results file attached to the bug report https://gna.org/bugs/?20531.

Merged revisions 18524-18525 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r18524 | bugman | 2013-02-20 14:17:40 +0100 (Wed, 20 Feb 2013) | 3 lines

Implemented the PDB HELIX record writing function generic_fns.structure.pdb_write.helix().
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r18525 | bugman | 2013-02-20 14:37:40 +0100 (Wed, 20 Feb 2013) | 7 lines

Improved PDB writing capabilities.

The functions of the generic_fns.structure.pdb_write module now all use the _handle_none() function
to avoid the text "None" from appearing in the PDB file and _record_validate() to be sure the record
has not been corrupted with bad input causing it to be either less or greater than 80 characters.
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Improved PDB writing capabilities.

The functions of the generic_fns.structure.pdb_write module now all use the _handle_none() function
to avoid the text "None" from appearing in the PDB file and _record_validate() to be sure the record
has not been corrupted with bad input causing it to be either less or greater than 80 characters.

Implemented the PDB HELIX record writing function generic_fns.structure.pdb_write.helix().

Merged revisions 18519-18522 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r18519 | bugman | 2013-02-20 11:44:33 +0100 (Wed, 20 Feb 2013) | 3 lines

Expanded the unit test of the generic_fns.structure.pdb_read.sheet() function.
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r18520 | bugman | 2013-02-20 11:45:21 +0100 (Wed, 20 Feb 2013) | 3 lines

Implemented the PDB SHEET record parsing function generic_fns.structure.pdb_read.sheet().
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r18521 | bugman | 2013-02-20 12:06:56 +0100 (Wed, 20 Feb 2013) | 3 lines

Extended the PDB ATOM record reading unit test to be of 80 characters in length, as per the PDB definition.
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r18522 | bugman | 2013-02-20 12:11:58 +0100 (Wed, 20 Feb 2013) | 6 lines

Created unit tests for the generic_fns.structure.pdb_write module.

This currently covers the atom(), helix() and sheet() functions (the last 2 are not yet
implemented).
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