relax SVN archive

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

........
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.
........
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().
........
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.
........
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).
........

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

........
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.
........
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.
........

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.

Merged revisions 18513-18514 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

........
r18513 | bugman | 2013-02-20 09:57:26 +0100 (Wed, 20 Feb 2013) | 5 lines

The spectrometer frequency is now set in the Mf.test_bug_20531_molmol_macro_write_relaxfault system test.

This is needed for the Rex scaling.
........
r18514 | bugman | 2013-02-20 10:03:36 +0100 (Wed, 20 Feb 2013) | 8 lines

Fix for the classic_style() method of the model-free specific Macro class.

This was identified by the new Mf.test_bug_20531_molmol_macro_write_relaxfault system test, but
would probably never be encountered by users. It is not related to the bug this test is trying to
catch. The problem is if spins have model-free parameters set up but there is no model-free model
initialised - then the Molmol and PyMOL macro creation would fail.
........

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.

Fix for the classic_style() method of the model-free specific Macro class.

This was identified by the new Mf.test_bug_20531_molmol_macro_write_relaxfault system test, but
would probably never be encountered by users. It is not related to the bug this test is trying to
catch. The problem is if spins have model-free parameters set up but there is no model-free model
initialised - then the Molmol and PyMOL macro creation would fail.