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Only selected option for centrosymmetry

Hi Alex,

I was wondering if it is possible to have the only_selected option in centrosymmetry, like many other modifiers.

Or is there any way to perform centrosymmetry on selected atoms without deleting others?

Best regards,

Ray

 

Hi Ray,

a quick work-around would be to clone the pipeline, delete the atoms to be excluded from your analysis and perform the centrosymmetry analysis in the cloned pipeline only (see attached screenshot, where the cloned data has been color coded according to the centrosymmetry parameter).

Uploaded files:
  • centro.png
Quote from Constanze Kalcher on April 14, 2022, 11:51 am

Hi Ray,

a quick work-around would be to clone the pipeline, delete the atoms to be excluded from your analysis and perform the centrosymmetry analysis in the cloned pipeline only (see attached screenshot, where the cloned data has been color coded according to the centrosymmetry parameter).

Hi Constanze,

Thanks for the response!

It can be done as you suggested using the cloned pipeline. Just for curiosity, is there any reason you do not have the only-selected option for centrosymmtry?

Best regards,

Ray

Hi Ray,

No, there is not a good reason why the Centrosymmetry modifier doesn't provide an option to restrict the calculation to selected particles. Feels more like an oversight.

Let me extend the code of the modifier to support this option. I'll get back to you here when it's done.

-Alex

In OVITO 3.7.4, the Centrosymmetry modifier now includes a corresponding option:

https://docs.ovito.org/reference/pipelines/modifiers/centrosymmetry.html

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