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Commit Date  
[r18508] by bugman

Completed the unit test of the generic_fns.structure.pdb_read.helix() function.

2013-02-19 21:40:14 Tree
[r18507] by bugman

Added some more unit tests for the generic_fns.structure.pdb_read module.

These tests are not yet complete, as it is unknown what these unimplemented functions will return.

2013-02-19 21:13:53 Tree
[r18506] by bugman

Faster PDB parsing by the removal of the use of the re.search() function.

Now line slices are directly compared instead.

2013-02-19 21:03:41 Tree
[r18505] by bugman

Added a series of _parse_pdb_*() methods to the internal structural object.

These correspond to each section of the PDB format version 3.30
http://www.wwpdb.org/documentation/format33/v3.3.html. The currently loop over the records of their
section, returning the remaining PDB records. The aim is for fast parsing and breaking into
sections.

2013-02-19 20:54:11 Tree
[r18504] by bugman

Better checks for the atomic data in the Structure.test_read_pdb_1UBQ system test.

2013-02-19 20:45:50 Tree
[r18503] by bugman

Created the Structure.test_read_pdb_1UBQ to check the complete parsing of the complex PDB file.

The test is currently quite basic and needs to check more of the internal structural object.

2013-02-19 20:33:59 Tree
[r18502] by bugman

Changes to the internal structural object.

The _parse_models_pdb() method has been renamed to _parse_pdb_coord() and the opening of the PDB
file shifted into the base load_pdb() method. This is in preparation for better parsing of PDB
files to match the main sections of the PDB format, see
http://www.wwpdb.org/documentation/format33/v3.3.html.

2013-02-19 17:12:54 Tree
[r18501] by bugman

Added the full 1UBQ PDB structure to the relax test-suite shared data directories.

This is a small, very quick to read structure which will be used for validating the reading and
writing of different PDB record types.

2013-02-19 16:58:22 Tree
[r18500] by bugman

Fix for the unit tests of the generic_fns.structure package.

The _parse_pdb_record() is now covered by the new pdb_read module, so its unit tests have also been
shifted into a new module.

2013-02-19 16:51:06 Tree
[r18499] by bugman

Created the generic_fns.structure.pdb_read module.

This replaces the internal structural object _parse_pdb_record() method which was handling both
ATOM+HETATM and CONECT records. It should allow greater flexibility in reading data out of other
PDB records in the future. There is one function per PDB record type in this module.

2013-02-19 16:37:08 Tree
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