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SVN archive Commit Log


Commit Date  
[r27116] by bugman

Improved the sizing layout of the structure.superimpose user function GUI dialog.

2014-12-16 08:19:19 Tree
[r27115] by bugman

Improved the sizing layout of the structure.align user function GUI dialog.

2014-12-16 08:15:35 Tree
[r27114] by bugman

Fix for the prompt examples documentation for the structure.align user function.

2014-12-16 08:11:58 Tree
[r27113] by bugman

Changed the paragraph ordering in the documentation of a number of the structure user functions.

This includes the structure.align, structure.displacement, and structure.find_pivot user functions.

2014-12-16 08:10:28 Tree
[r27112] by bugman

Expanded the description of the structure.rmsd user function.

2014-12-15 17:44:42 Tree
[r27111] by bugman

Fix for the Noe.test_bug_21562_noe_replicate_fail system test.

This is for the changed behaviour of the structure.read_pdb user function. The problem is that the
PDB file read in this test has the chain ID set to X. This broken PDB causes molecule numbering
problems.

2014-12-12 20:48:16 Tree
[r27110] by bugman

Expanded the displace_id argument for the structure.align user function.

This can now be a list of atom IDs, so that any atoms can be rotated together with the structure
being aligned. This is useful if the molecules argument is supplied.

2014-12-12 15:06:47 Tree
[r27109] by bugman

Large improvement for the PDB molecule identification code.

This affects the structure.read_pdb user function. Now the chain ID code, if present in the PDB
file, is being used to determine which ATOM and HETATM records belong to which molecule. All of the
records for each molecule are stored until the end, when they are all yielded. This allows for
discontinuous chain IDs throughout the PDB file, something which occurs often with the HETATM
records.

2014-12-12 14:36:01 Tree
[r27108] by bugman

Fix for the selective secondary structure reading of the structure.read_pdb user function.

The molecule index needs to incremented by 1 to be the molecule number.

2014-12-12 11:22:47 Tree
[r27107] by bugman

Improvement for the merge argument of the structure.read_pdb user function.

This argument is now overridden if the molecule to merge to does not exist. This allows the merge
flag to be used together with read_mol and set_mol_name set to lists.

2014-12-12 11:22:03 Tree
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