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Relax 4.0.0

No change in size, 12:45, 14 October 2015
m
Link fix.
* Fix for the pivots created by the [http://www.nmr-relax.com/api/4.0/specific_analyses.frame_order.data-module.html#generate_pivot specific_analyses.frame_order.data.generate_pivot() function]. This is for the double rotor model where the 1<sup>st</sup> mode of motion is about the 2<sup>nd</sup> pivot, and the 2<sup>nd</sup> mode of motion about the 1<sup>st</sup> pivot.
* Fixes for the cone geometric representation in the internal structural object. The representation can now be created if the given [http://www.nmr-relax.com/api/4.0/data_store.mol_res_spin.MoleculeContainer-class.html MoleculeContainer object] is empty.
* Refactored the frame order geometric motional representation code. The code of the specific_analyses.frame_order.geometric.[http://www.nmr-relax.com/api/4.0/specific_analyses.frame_order.geometric-module.html#create_geometric_rep specific_analyses.frame_order.geometric.create_geometric_rep() function] has been spun out into 3 new functions: [http://www.nmr-relax.com/api/4.0/specific_analyses.frame_order.geometric-module.html#add_rotors add_rotors()], [http://www.nmr-relax.com/api/4.0/specific_analyses.frame_order.geometric-module.html#add_axes add_axes()], and [http://www.nmr-relax.com/api/4.0/specific_analyses.frame_order.geometric-module.html#add_cones add_cones()]. This is to better isolate the various elements to allow for better control. Each function now adds the atoms for its geometric representation to a separate molecule called 'axes' or 'cones'. The add_rotors() does not create a molecule as the [http://www.nmr-relax.com/api/4.0/lib.structure.represent.rotor-module.html#rotor lib.structure.represent.rotor.rotor_pdb() function] creates its own. As part of the rafactorisation, the neg_cone flag has been eliminated.
* Renamed the residues of the rotor geometric object representation. The rotor axis atoms now belong to the RTX residue and the propeller blades to the RTB residue. The 'RT' at the start represents the rotor and this will allow all the geometric objects to be better isolated.
* Improvements to the [http://www.nmr-relax.com/api/4.0/lib.structure.internal.object.Internal-class.html#_get_chemical_name internal structural object _get_chemical_name() method]. This now uses a translation table to convert the hetID or residue name into a description, for example as used in the PDB HETNAM records to give a human readable description of the residue inside the PDB file itself. The new rotor RTX and RTB residue names have been added to the table as well.
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