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Commit Date  
[r27098] by bugman

Modified the Structure.test_align system test to show a failure of the structure.align user function.

The alignment causes all atoms in the structural object to be translated and rotated, whereas it
should only operate on the atoms of the atom_id argument.

2014-12-11 17:55:25 Tree
[r27097] by bugman

Removed a debugging printout.

2014-12-11 16:28:11 Tree
[r27096] by bugman

Fix for the Structure.test_displacement system test for the assemble_coord_array() function bugfix.

2014-12-11 16:27:46 Tree
[r27095] by bugman

Fix for the IDs returned by lib.structure.internal.coordinates.assemble_coord_array().

The list of unique structure IDs was being incorrectly constructed if multiple molecules are present
but the molecules argument was not supplied. It would be of a different size to the coordinate data
structure.

2014-12-11 16:27:20 Tree
[r27094] by bugman

Converted the structure.web_of_motion user function to the new pipe/model/molecule/atom_id design.

This allows the web of motion representation to work on atomic coordinates from different data
pipes, different structural models, and different molecules. The user function backend uses the new
pipe_control.structure.main.assemble_coordinates() function to assemble the common atom coordinates,
molecule names, residue names, residue numbers, atom names and elements. All this information is
then used to construct the new web of motion PDB file. Therefore the entire backend has been
rewritten.

The Structure.test_web_of_motion_12, Structure.test_web_of_motion_13, and
Structure.test_web_of_motion_all system tests have all been updated for the changed
structure.web_of_motion user function arguments. In addition, the system tests
Structure.test_web_of_motion_12_molecules, Structure.test_web_of_motion_13_molecules and
Structure.test_web_of_motion_all_molecules have been created as a copy of the other tests but with
the 3 structures loaded as different molecules.

2014-12-11 16:13:55 Tree
[r27093] by bugman

Bug fix for the lib.arg_check.is_int_list() function for checking a list of lists.

This is used to check user function arguments, but was causing a RelaxError to be raised for all
integer list of lists user function arguments when a valid value is supplied. The function has been
updated to match the is_str_list() function which does not suffer from this bug.

2014-12-11 15:23:46 Tree
[r27092] by bugman

Fix for the structure.align user function if no data pipes are supplied.

The pipes list was no longer being created as it was shifted to the assemble_coordinates() function,
however it is required for the translation and rotation function calls.

2014-12-11 15:03:42 Tree
[r27091] by bugman

Changed the design of the lib.structure.internal.coordinates.assemble_coord_array() function.

The elements_flag argument has been renamed to seq_info_flag. If this is set, then in addition to
the atomic elements, the molecule name, residue name, residue number, and atom name is now assembled
and returned. This information is now the common information between the structures, hence the
return values for the elements are a list of str rather than list of lists.

All of the code in pipe_control.structure.main has been updated for the change.

2014-12-11 15:00:21 Tree
[r27090] by bugman

Refactored the descriptions of a number of structure user functions.

This includes the structure.align, structure.displacement, structure.find_pivot, structure.rmsd and
structure.superimpose user functions. The paragraph_multi_struct and paragraph_atom_id module
strings have been created and are shared as two paragraphs for each of these user function
descriptions. This standardises the pipe/model/molecule/atom_id descriptions. The user function
wizard page sizes have been updated for these changes.

2014-12-11 12:40:41 Tree
[r27089] by bugman

Some docstring expansions for the pipe_control.structure.main module functions.

2014-12-11 12:13:19 Tree
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