relax SVN archive

HELIX PDB records are now read, stored, and written out by the internal structural object.

This affects the structure.read_pdb and structure.write_pdb user functions. The helix is stored as
a metadata type object - its elements do not correspond to the atoms in the structural object.

Fix for the internal structural object _pdb_chain_id_to_mol_index() method.

This was accidentally set to be a method of the MolContainer class and not the internal object.

Created the internal structural object _pdb_chain_id_to_mol_index() method.

This will be used to convert PDB chain IDs, which are used to indicate different molecules in the
PDB, into molecule indices for the internal structural object.

Trailing whitespace removal.

The Structure.test_read_write_pdb_1UBQ system test now checks for HELIX and SHEET records.

This is not implemented yet, but the idea is that the structure.read_pdb and structure.write_pdb
should preserve the helix and sheet information present in the original PDB and that the internal
structural object should store this information.

Created the Structure.test_read_write_pdb_1UBQ system test.

This is for checking the use of the structure.delete user function with the atom ID argument.

Sections of molecules can now be deleted using the structure.delete user function.

The atom ID argument has been added and this is now propagated into the internal structural object.
This ID string can be used to delete subsets of the 3D structural data in the relax data store.

Proper fix for the pack_structs() structural API method.

This was incorrectly done in r18858, but now the index of the new molecule is handled correctly.

Reverted r18858 as this change was incorrect.

The command used was:
svn merge -r18858:r18857 .

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r18858 | bugman | 2013-03-18 15:27:56 +0100 (Mon, 18 Mar 2013) | 5 lines
Changed paths:
M /trunk/generic_fns/structure/api_base.py

Bug fix for the structural data consistency test in the pack_structs() structural API method.

The index was not correct causing failures in certain rare cases.
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Implemented the average structure creation component of the frame_order.pdb_model user function.

This is the implementation of the _pdb_ave_pos() frame order specific method. The loaded structure
is simply copied, rotated, translated, and then written out as a PDB file.