> Egon and Miguel,
>
> OK, let's get symmetry in. I'm going to commit the new Symmetry.java so
> you can see it. First commit won't link to it.
>
> We're going to need to do some reorganizing to get symmetry to work
> properly:
Bob,
Q: What is the current status on this?
> 1) The "notionalUnitCell" needs to be made atomSet-dependent, not
> atomSetCollection-dependent. That is, in CIF files, each data set can
> have its own space group and symmetry. Right now the assumption is that
> the FILE has a symmetry and spacegroup.
I want to see what this looks like in the data file ...
Q: Is there a sample file that demonstrates this?
> 2) Egon, we need to clear up what happens when a _data line is found in
> a CIF file.
> 2) Same goes for "coordinatesAreFractional" - this isn't a file-specific
> quantity.
>
> 3) Obviously this has implications for showing the unit cell and for
> transforming the coordinates -- this must be done frame-by-frame, not
> file-by-file.
>
> My idea is to use atomSetAuxiliaryInfo for this sort of thing rather
> than building all new structures for whatever sort of information such
> as this comes along. The advantage there, besides a general collection
> point, is that when we getProperty("auxiliaryInfo") all this useful
> information will be retrieved.
I initially thought that it would be better to have specialized data
structures and API calls for "fundamental" model data.
But putting this data into auxiliaryInfo would make it more easily
accessible to client programs (Java and JavaScript).
> Routines would look FIRST in the
> auxiliary info for "superceding" symmetry information and only if that
> is not found use the current information.
I don't understand what you are saying here.
If we move the unit cell data into auxiliaryInfo then we should switch
completely to using that method.
> Other ideas?
I have some general questions/thoughts about how we structure
auxiliaryInfo. I'll send a separate message.
> How do you want to divide this task?
I am interested in setting the ground-rules and API for auxiliaryInfo.
Bob, you are the man to add support for symmetry, space-groups, and
crystal-growing.
I have been thinking about the 'crystal-growing' problem off-and-on for
several years, but my ideas are still quite vague.
Miguel
-------------------------------------------------------
Using Tomcat but need to do more? Need to support web services, security?
Get stuff done quickly with pre-integrated technology to make your job easier
Download IBM WebSphere Application Server v.1.0.1 based on Apache Geronimo
http://sel.as-us.falkag.net/sel?cmd=lnk&kid0709&bid&3057&dat1642
_______________________________________________
Jmol-developers mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/jmol-developers
