[ase-users] x3d format

[Jens Jørgen Mortensen]

Den 07-10-2017 kl. 10:40 skrev Oscar Xavier Guerrero via ase-users:
> Hello,
>
> I have some suggestions for the 3D io modules. I still haven't gotten 
> around to figuring git so I don't know how to submit my modifications.

Thank you for your suggestion.  You can read here about how to contribute:

     https://wiki.fysik.dtu.dk/ase/development/contribute.html

It's a bit of work to get going, so you are also welcome to send us the 
changed files and then we can take it from there.

Jens Jørgen

> I'd like to add support for the VRML 2.0. Also, for the X3D object in 
> ase/io/x3d.py, as of now it uses a Sphere for every atom. I think it 
> would be better (for the file size and readability) to use a PROTO to 
> define the Sphere of every element that will be used and name it like 
> the chemical element, it would only take the position as an argument. 
> That way you would have the radius and color information written just 
> once at the star of the file, then calling those definitions by their 
> chemical name and their position and maybe a comment to add info info 
> about that atom (like its index).
>
> Something like the X3D equivalent to this VRML PROTO
> PROTO {element} [ exposedField SFFVec3f xyz 0 0 0 ] {{ Transform {{ 
> translation IS xyz children [ Shape {{ appearance Appearance {{ 
> material Material {{ diffuseColor {color} }} }} geometry Sphere {{ 
> radius {radius} }} }} ] }} }}
> {element} { xyz {x} {y} {z} } # {other_info}
>
>
>
>
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