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[r27295] by bugman

Another update for the artificial diffusion tensor test suite data.

The number of increments on the sphere has been increased from 5 to 6, to make the vector
distribution truly uniform. All PDB files and relaxation data has been updated.

2015-01-26 09:50:14 Tree
[r27294] by bugman

Updated the artificial diffusion tensor test suite data.

This is the data in test_suite/shared_data/diffusion_tensor. The residues in the PDB files are now
proper amino acids, so the HETATM records are now ATOM records, and the CONECT records have been
eliminated.

2015-01-26 09:47:26 Tree
[r27293] by bugman

Modified the gap penalty arguments for the structure.align user function.

These now must always be supplied, as None is not handled by the backend
lib.sequence_alignment.needleman_wunsch module. The previous defaults of None are now set to 0.0.

2015-01-23 16:49:29 Tree
[r27292] by bugman

More redirects for the relax HTML manual at http://www.nmr-relax.com/manual/index.html.

This is required as the latex2html program used to build the manual has been modified to not
excluded the 'common words' from the page titles (see docs/devel/latex2html/). These redirects are
linked from outside of http://www.nmr-relax.com, as identified by the Google Webmaster Tools.

This is for http://www.nmr-relax.com/manual/The_M61_skew_2_site_fast_exchange_R1_rho_model.html.

2015-01-23 16:27:30 Tree
[r27291] by bugman

Fix for the lib.sequence.aa_codes_three_to_one() function.

Non-standard residues are now converted to the '*' code. The value of 'X' prevents any type of
alignment of a stretch of X residues as X to X in both the BLOSUM62 and PAM250 substitution matrices
are set to -1.

2015-01-23 14:38:21 Tree
[r27290] by bugman

Sequence alignment is now performed in lib.structure.internal.coordinates.assemble_coord_array().

This is a pairwise alignment to the first molecule of the list. The alignments are not yet used for
anything. The assemble_coord_array() function is used by the structure.align user function, as well
as a few other structure user functions.

2015-01-23 10:09:41 Tree
[r27289] by bugman

Implemented the internal structural object one_letter_codes() method.

This will create a string of one letter residue codes for the given molecule. Only proteins are
currently supported. This method uses the new lib.sequence.aa_codes_three_to_one() relax library
function.

2015-01-23 10:06:53 Tree
[r27288] by bugman

Implemented the internal structural object MolContainer.loop_residues() method.

This generator method is used to quickly loop over all residues of the molecule.

2015-01-23 10:03:35 Tree
[r27287] by bugman

Created the lib.sequence.aa_codes_three_to_one() function.

The lib.sequence module now contains the AA_CODES dictionary which is a translation table for the 3
letter amino acid codes to the one letter codes. The new aa_codes_three_to_one() function performs
the conversion.

2015-01-23 10:02:05 Tree
[r27286] by bugman

Copyright notice updates to 2015.

2015-01-23 09:45:59 Tree
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