arm61 / pylj

Teaching Utility for Classical Atomistic Simulation.
https://pythoninchemistry.org/pylj
MIT License
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Scaling of the particles #29

Open arm61 opened 6 years ago

arm61 commented 6 years ago

Currently the marker size for the particles in the mpl plots is deteremined based on the size of the simulation cell. However, with the release 1.1, it is now possible to change the forcefield and the values of A and B, therefore requiring the particle marker size to scale with both the simulation cell size and the nature of the potential model.

I reckon it is best to have the marker size be dependent on the position of the minima on the potential well. e.g. the sigma for a (sigma-epsilon) Lennard Jones.

This would involve working on the mk variable in the sample.setup_cellview function. Since it might be forcefield dependent, it might be necessary to define something in the forcefields.py module.

Ideas welcome.