[Pw_forum] custum-definitions in Xcrysden: complete list of key words... some are missing

[JAY Antoine]

Dear Matic, thank you for your answer,
this HALF solved my problem as some parameters are still missing (see below).
Your second option of saving the structures and state is a good idea but requires some additive work by modifying each xsf file (its only a concatenation but custom-definition does not require it and conserve only one initial xsf file)
for the moment I read one time my foo1.xsf and put all my options, then I save it with "save state and structure" as foo1.xcrysden, then remoove the struct part, then I write:

(cat <(echo "set xsfStructure {") <(sed ...) foo2.xls <(sed ...) foo1.xcrysden)>tmp.xcrysden |xcrysden -s tmp.xcrysden ; rm tmp.xcrysden

wich do correctelly the job in one line.

BUT to do it using custom-definition:
I said HALF solved because I do not see in the doc http://www.xcrysden.org/doc/custom.html the key words to change properties for each atom other thanset atmRad(1) 0.5 that impose the display radius of atom 1
set atmCol(1) {0.5 0.5 0.5} that impose the color of atom 1

--> I want to impose the Covalent radius of atom X  <--
I also want to to impose the point of view and zoom without using the "save state and structure"...
but I don't know if it is possible to obtain a so complete result as with your first solution


For the other options I asked in my example:
The crystal box disapears by changing in custom-definitions:
set myParam(FRAMERODF)       0.0
(why does set myParam(FRAMELINEWIDTH)  0 change nothing?)
and for the background color
set myParam(BACKGROUND)      {1.00 1.00 1.00}


Thank you very much,

Antoine Jay

On Thursday, January 25, 2018 16:37 CET, Matic Poberznik <matic.poberznik at gmail.com> wrote:
 Dear Antoine,

Perhaps a better way to have the same viewing parameters for each
structure is by using the "Save Current State and Structure option", and
it doesn't mess with the defaults (you just replace the "STRUCTURE" part
of the saved file with an alternative xsf and open the script again, if
the supercells are the same in both cases the orientation and all other
parameters should be the same as well.

> Does anyone have a complete example with all the possible key words?
> In my case I only need to impose:
> atomic covalent radius (11)=0.5
> dispay Crystal cell  =false
> background color =white

For your original question; a somewhat detailed overview (though
probably not complete) is available here:

http://www.xcrysden.org/doc/custom.html

Check under: Customizing various display parameters

For changing the background see the Xcrysden_defaults file description (
a little bit lower on the page)

I suppose you are looking for:

Custom_definitions:
set atmRad(11) 0.5
# line-width of crystal cell's frames
set myParam(FRAMELINEWIDTH) 0

Xcrysden_defaults:
*Viewer*activeBackground: #ffffff

hope this helps,

Best Regards,
Matic
--
Matic Poberznik
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
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