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cmelab / polybinder

Initialization of thermoplastic polymer systems to simulate thermal welding
GNU General Public License v3.0
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Address PDI Sampling Range #23

Closed RainierBarrett closed 2 years ago

RainierBarrett commented 3 years ago

Right now, the PDI sampling has both Gaussian and Weibull distribution implementations. In cases when the molar mass distro is wide, like with high PDI values, we have an issue where the Gaussian distro will have a large tail of non-zero probabilities for negative masses. This causes failure when trying to build molecules etc. We should decide how to realistically adjust our distro to account for this.

chrisjonesBSU commented 3 years ago

Also ran into an issue with the Weibull distrobution returning polymer lengths of 0. Maybe this can be addressed in the build_molecule function, but just wanted to leave a comment since its relevant to this issue.