relax SVN archive

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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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).

Extended the PDB ATOM record reading unit test to be of 80 characters in length, as per the PDB definition.

Implemented the PDB SHEET record parsing function generic_fns.structure.pdb_read.sheet().

Expanded the unit test of the generic_fns.structure.pdb_read.sheet() function.

Merged revisions 18515,18517 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r18515 | bugman | 2013-02-20 10:04:57 +0100 (Wed, 20 Feb 2013) | 5 lines

The spin name, element and isotope is now set in Mf.test_bug_20531_molmol_macro_write_relaxfault.

This is required in this system test so that the marco creation is not skipped.
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r18517 | bugman | 2013-02-20 10:13:01 +0100 (Wed, 20 Feb 2013) | 7 lines

Added some work-arounds for the model-free specific code for when no relaxation data is present.

This is needed for the Rex scaling, as the ID of the first relaxation data set was being used to
select the first frequency. As caught by the Mf.test_bug_20531_molmol_macro_write_relaxfault system
test, this fails if no relaxation data is present.
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Added some work-arounds for the model-free specific code for when no relaxation data is present.

This is needed for the Rex scaling, as the ID of the first relaxation data set was being used to
select the first frequency. As caught by the Mf.test_bug_20531_molmol_macro_write_relaxfault system
test, this fails if no relaxation data is present.