On Dec 3, 2007 11:25 AM, Gary Thompson <garyt@xxxxxxxxxxxxxxx> wrote:
Edward d'Auvergne wrote:
On Nov 30, 2007 10:53 AM, Gary Thompson <garyt@xxxxxxxxxxxxxxx> wrote:
Edward d'Auvergne wrote:
[snip]
So my proposal is as follows. We migrate all of relax to
numpy 1.0.4 and higher as the linear algebra code, from my limited
testing, now appears to work. Numeric is completely removed from the
picture. Then we make ScientificPython an option and allow other PDB
readers into relax, again as options. The user function
structure.read_pdb(), which will have the PDB reader as a function
argument, will then throw a RelaxError if the package is not
installed. And finally, the minimisation code should not be migrated
to numpy because of the new project https://gna.org/projects/minfx/.
Hence the minimise/ directory will soon be removed from the 1.3 line.
Does anyone see any problems with these ideas?
nope no probs as far as I can see
on an aside should we start supporting the ccpn datamodel?
Support of the CCPN data model (http://www.ccpn.ac.uk/ccpn/data-model)
can of course be added to relax, and would be a welcome addition.
Well for the 1.3 line anyway. Can you envisage a practical use for
this? Is there a specific application? Do you mean for the structure
reader? Or for the spectral side of things?
both... It should be possible to set things up so you extract relaxation
parameters from the datamodel and return the results back to the
datamodel...
I will therefore, during my morphing of all of the 1.3 codebase, make
the necessary adjustments to have these functionalities added later
easily as modules. As I'm not familiar with the physical
manifestation of this 'CCPN data model' and because of the current
heavy toll of this redesign, I won't have time to work on it now. But
I am very interested in hooking relax smoothly into or integrating
seamlessly together with any/all NMR programs, despite the challenges
that that presents (although there isn't much of a challenge with the
CCPN data model).
Regards,
Edward
Re: [Fwd: Re: CCPN data model.]