Re: [Jmol-users] Validate with Jmol

[<ha...@st...>]

1) checking for file read errors:

  jmol -ons cmd.spt >> log

where cmd.spt is simply

  load filename.xyz

2) validating whatever

add to cmd.spt whatever validation you need that will give some output,
and then parse that output. For example,

select _C and connected(4)

You would have to figure out what sort of validation you require; feel
free to request additional information. But a good start might be

load filename.xyz
getproperty atominfo "all"

or

load filename.xyz
getproperty atominfo "all"
getproperty bondinfo "all"

and then work it out from there.
Basically, the "getproperty" command should give you everything you want.

Bob


> Due to migration from Chime-plugin to Jmol-applet it would be very
> handy, if one can validate molecule data files (and applied scripts)
> with Jmol.
>
> As we do have at last up to 4000 data files (mol, xyz, pdb, cub),
> validation
> should be done in a batch job.
>
> If anybody can give me a hint, where to start within the Jmol-API?
>
> thanks in advance
> EJ
>
> --
> Eike Jordan  <jo...@fi...>
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