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SVN archive Commit Log


Commit Date  
[r24372] by bugman

Renaming of the residues of the cone geometric representation.

The cone apex or centre is now the CNC residue, the cone axis is now CNX and the cone edge is now
CNE. These used to be APX, AXE, and EDG respectively. The aim is to make these names 100% specific
to the cone object so that they can be more easily selected for manipulating the representation and
so that they are more easily identifiable. The internal structural object _get_chemical_name()
function now returns a description for each of these. Note that the main cone object is still named
CON.

2014-07-01 10:18:03 Tree
[r24371] by bugman

Typo fix for r24368, the 'cones' molecule was mistyped.

2014-07-01 10:04:41 Tree
[r24370] by bugman

Improvements to the 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.

2014-07-01 09:59:05 Tree
[r24369] by bugman

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.

2014-07-01 09:46:58 Tree
[r24368] by bugman

Refactored the frame order geometric motional representation code.

The code of the specific_analyses.frame_order.geometric.create_geometric_rep() function has been
spun out into 3 new functions: add_rotors(), add_axes(), and 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 lib.structure.represent.rotor.rotor_pdb() function creates its own. As
part of the rafactorisation, the neg_cone flag has been eliminated.

2014-07-01 09:40:21 Tree
[r24367] by bugman

Fixes for the cone geometric representation in the internal structural object.

The representation can now be created if the given MoleculeContainer object is empty.

2014-07-01 09:11:25 Tree
[r24366] by bugman

Fix for the pivots created by the specific_analyses.frame_order.data.generate_pivot() function.

This is for the double rotor model where the 1st mode of motion is about the 2nd pivot, and the 2nd
mode of motion about the 1st pivot.

2014-07-01 07:13:39 Tree
[r24365] by bugman

Created the very basic structure.com user function for calculating the centre of mass.

This is to simply allow an easy interface to the pipe_control.structure.mass.pipe_centre_of_mass()
function.

2014-06-30 16:10:09 Tree
[r24364] by bugman

The new dispersion model profiling master script now includes links to the relax wiki.

The models are no longer presented by name but rather by the relax wiki links for each model (see
http://wiki.nmr-relax.com/Category:Relaxation_dispersion for all these links). This is to improve
the Google rank of the relax wiki, as these links may appear in a number of locations.

2014-06-30 10:20:31 Tree
[r24363] by tlinnet

Critical fix for the recalculation of tau cpmg, when plotting for numerical models.

The interpolated dispersion points with tau_cpgm was calculated with frq, instead of cmpg_frq.

Task #7807 (https://gna.org/task/index.php?7807): Speed-up of dispersion models for Clustered analysis.

2014-06-30 09:48:47 Tree
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