[Ifeffit] A few questions...

[Bruce Ravel]

On Friday 23 January 2004 01:32 am, Peter Southon wrote:

> Artemis: I've tried using the "Sum of paths" feature, which I assume is the
> equivalent of ifeffit's ff2chi command. For some reason it doesn't work if
> no data file has been opened, even though the operation does not refer to
> any data. Its easy to work around, but perhaps something to be fixed?

I have already fixed this bug and it will be available in the next
release of Artemis.  Also in the next release will be the ability to
do a sum of paths only using the selected (highlighted in orange)
paths, i.e. a sum of a subset of paths.

And, yes, "Sum of paths" uses ifeffit's ff2chi() command.

> Atoms: Has there been any thought of allowing Atoms to open up standard
> crystallographic data files, even CIF files? (I know CIF can be quite
> complicated) Some crystallographer colleagues are hand-typing quite a few
> structures from cif files into Atoms, and I suspect many others might do
> the same.

You are not the first to suggest this.  Perhaps I should move it a bit
higher up the list of things to do.

> Alternately, is there a friendly programmer out there who can write a
> script to extract the relevant details out of cif and write an atoms input
> file?

If someone does this, please forward it to me so I can adapt it for
use in Atoms.

> And while I'm about it ... it occurred to me that these questions above
> could well have been asked before, but as a newcomer to this list it is
> quite difficult to trawl through the archives to find relevant answers. Is
> there any possibility and/or interest in some kind of index of these
> discussions?

Yay!  Excellent suggestion.  In fact, in one of my recent rants about
all the ways that people could contribute to the ifeffit family
without actually writing code for ifeffit, athena, or artemis, I
mentioned precisely this.

I have been with the ifeffit list from the beginning and I have many
times wished their were an index.

So... any takers?  Here's a place to start:  http://www.htdig.org/

Oh, to my memory, neither of those topics has come up on the list
yet.  So, you're blazin' new ground, Peter ;-)

B


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 Bruce Ravel  ----------------------------------- ravel at phys.washington.edu
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