blob: plot densities directly in your browser

This is a mashup of great libraries and examples

• https://threejs.org for 3D rendering
• threex: Game Extensions for three.js
• Marching cubes algorithm based on https://stemkoski.github.io/Three.js/
• https://vuejs.org for the user interface
• Vue Color
• Bootstrap for CSS

How to try it out

• Download an example cube file (or create your own).
• Visit https://densities.github.io/blob/ and try it out.

Status of this project

• At this point only proof-of-concept.
• Function interfaces are not stable and will change.
• Right now only understands Gaussian cube file format but later we can add support for other formats.

Roadmap

• Show the molecular structure instead of only centers.
• Speed up the meshing.
• Integration with Jupyter notebooks.

How you can contribute

Please suggest ideas and contribute patches.

For non-trivial changes please first open an issue and describe what you have in mind and collect feedback and program once you got a bit of feedback - this helps to sharpen the goal and to avoid surprises.

How to cite this project

[We will add this information soon, until then please refer to this URL.]

Implementation notes

For the CUBE file format we follow this specification.

The starting isovalue is the mean of absolute values (better definition is welcome).

Credits

• Brian Skinn: feedback and help when testing +/- isovalues