OVITO Forum

OVITO => Support Forum => Topic started by: Afshin on May 16, 2018, 12:57:02 PM

Title: Colored structures by per-atom values to 3D-contour plot conversion
Post by: Afshin on May 16, 2018, 12:57:02 PM
Dear Alex,

I am using OVITO to color my structure based on per-atom values (Figure1 in attached files), but to provide a better description to my readers I would like to produce a 3D-contour(map) plot using my results (see Figure2 in attached for an example). Is this possible with OVITO at the moment?
I believe that this kind of image rendering would be interesting for the microscopic simulation practitioners since sometimes 2D/3D contours and maps can be more helpful in describing phenomena.
Title: Re: Colored structures by per-atom values to 3D-contour plot conversion
Post by: Alexander Stukowski on May 18, 2018, 12:01:02 PM
Dear Afshin,

If you understand you correctly, you would like to transfer some atomic property from the unstructured atoms to a three-dimensional structured grid. Is that right? So this function would be similar to the existing Bin and Reduce (http://ovito.org/manual/particles.modifiers.bin_and_reduce.html) function, but using a three-dimensional grid of bins instead of two-dimensional.
Title: Re: Colored structures by per-atom values to 3D-contour plot conversion
Post by: Afshin on May 18, 2018, 05:42:17 PM
Dear Alex,

Thank you very much. This is exactly what I am looking for. Currently, it is only producing 2D contours (for example only "vector 1 and 2" in "Bin and reduce" analysis) and I intend to have "vector 1 and 2 and 3" for 3D demonstration. Also, is it possible to save this contours as an animation or separate image files?
Title: Re: Colored structures by per-atom values to 3D-contour plot conversion
Post by: Alexander Stukowski on May 21, 2018, 05:04:56 PM
Extending the Bin and Reduce modifier to also support 3d grids is on my wish-list, yes. I am currently working the data model design that will lay the ground work for this.

No, OVITO currently doesn't have a built-in function for exporting the graphical representation of the 2d data grid computed and visualized by the Bin and Reduce modifier. But with some scripting and the matplotlib module of Python one can do it, of course. Python scripts can access the data produced by the Bin and Reduce modifier.