The written voxel GRO file is not aligned (scaled) with the atomgroup

BartBruininks / mdvcontainment

Robust characterization of inside and outside in periodic spaces.

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The written voxel GRO file is not aligned (scaled) with the atomgroup #10

Closed BartBruininks closed 3 weeks ago

BartBruininks commented 3 weeks ago

It would be super nice if the voxel grid GRO files and the molecular structure files would be super imposable.

diegomasone commented 3 weeks ago

Indeed! That would be very useful for visualization. :)

BartBruininks commented 3 weeks ago

It appears this was already a feature that was more or less supported as one could give a scaling factor. To make this easier we now also support giving a universe to the voxels_to_gro function, which autoscales to make the voxel grid match the dimensions of the input point cloud. In the image the transparent surfaces are rendered over the voxel component mask. The particles are the same components in the molecular file, they align perfectly now.

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