support multiple volumetric data

[Yun Liu]

Does Batoms currently support multiple volumetric data? I see on the github page that some changes were merged in May.

Is there any example to demonstrate this capability? Thank you very much.

[Xing Wang]

Yes, please check this: https://beautiful-atoms.readthedocs.io/en/latest/python/volumetric_data.html#the-volumetricdata-object

[Yun Liu]

Apologies my previous message was sent privately, and thanks for the reply.

I managed to load multiple volumetric data into the "VolumetricData" object. Here is the output from perovskite.volumetric_data

name          npoint        shape  
hole      1830600 [  120    135    113]
electron      1830600 [  120    135    113]
------------------------------------------------------------

How to render these 2 data using different isosurface settings? Currently I'm using the following 3 lines in python to control the isosurface rendering

perovskite.isosurface.settings["1"] = {'level': 0.015, 'color': [1, 0, 0, 0.5]}

perovskite.isosurface.settings["2"] = {'level': 0.015, 'color': [0, 0, 1, 0.5]}

perovskite.isosurface.draw()

It seems that only the "hole" isosurface is loaded, and that setting 2 will override setting 1.

Thank you very much.

[Xing Wang]

You can set 'volumetric_data' in the settings

perovskite.isosurface.settings["1"] = {'level': 0.015, 'color': [1, 0, 0, 0.5], 'volumetric_data': 'hole'}

perovskite.isosurface.settings["2"] = {'level': 0.015, 'color': [0, 0, 1, 0.5], 'volumetric_data': 'electron'}

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[Yun Liu]

Thank you very much for the help. The solution worked very well.