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Relax 3.3.5

1 byte removed, 08:45, 28 January 2015
m
Link fix.
* Shifted the atomic assembly code from the [http://www.nmr-relax.com/manual/structure_align.html structure.align user function] into its own function. The new function [http://www.nmr-relax.com/api/3.3/pipe_control.structure.main-module.html#assemble_coordinates assemble_coordinates()] of the [http://www.nmr-relax.com/api/3.3/pipe_control.structure.main-module.html pipe_control.structure.main module] will be used to standardise the process of assembling atomic coordinates for all of the structure user functions. This will improve the support for comparing different molecules rather than different models as missing atoms or divergent primary sequence are properly handled, and it has multi-pipe support.
* Changed the argument order for the [http://www.nmr-relax.com/manual/structure_align.html structure.align user function]. The standardised order will now be pipes, models, molecules, atom_id, etc.
* Converted the [http://www.nmr-relax.com/manual/structure_find_pivot.html structure.find_pivot user function] to the new pipes/models/molecules/atom_id design. This allows the motional pivot algorithm to work on atomic coordinates from different data pipes, different structural models, and different molecules. The change allows the [http://www.nmr-relax.com/api/3.3/test_suite.system_tests.structure.Structure-class.html#test_find_pivot_molecules Structure.test_find_pivot_molecules system test] to now pass, as missing atomic data is now correctly handled. The user function backend uses the new [[http://www.nmr-relax.com/api/3.3/pipe_control.structure.main-module.html#assemble_coordinates pipe_control.structure.main.assemble_coordinates() function]. The Structure.test_find_pivot and [http://www.nmr-relax.com/api/3.3/test_suite.system_tests.structure.Structure-class.html#test_find_pivot_molecules Structure.test_find_pivot_molecules] system tests have been updated for the user function argument changes.
* Shift of the atomic coordinate assembly code into the relax library. Most of the [http://www.nmr-relax.com/api/3.3/pipe_control.structure.main-module.html#assemble_coordinates pipe_control.structure.main.assemble_coordinates() function] has been shifted into the [http://www.nmr-relax.com/api/3.3/lib.structure.internal.coordinates-module.html#assemble_coord_array assemble_coord_array() function] of the new [http://www.nmr-relax.com/api/3.3/lib.structure.internal.coordinates-module.html lib.structure.internal.coordinates module]. The pipe_control function now only checks the arguments and assembles the structural objects from the relax data store, and then calls assemble_coord_array() to do all of the work. This code abstraction increases the usefulness of the atomic coordinate assembly and allows it to be significantly expanded in the future, for example by being able to take sequence alignments into consideration.
* Tooltip standardisation for the [http://www.nmr-relax.com/manual/structure_align.html structure.align] and [http://www.nmr-relax.com/manual/structure_find_pivot.html structure.find_pivot] user functions.
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