Units of Measurement and Temperature Issues

[robinwuff]

Units of measurement appear to be undefined in most parts of Ensembler, which may not be an issue for many applications.

However, I ran into inconveniences with unspecified and maybe inconsistent units when I was working on my reweighting project. Here, the temperature factors into some of the reweighting methods. This became apparent, when I used the LangevinIntegrator and afterwards a MetropolisMonteCarloIntegrator as samplers. While a temperature of 298 for the MetropolisMonteCarlo sampler produced a sensible distribution in my desired range, the LangevinIntegrator takes this temperature as an invitation to go fully of the charts, i. e. produces the distribution of what seems to be a much higher temperature than what the MetropolisMonteCarloIntegrator sampler interprets. Afterwards I struggle to interpret that and simulation outputs are hard to compare. That also makes it more difficult, for example, to combine Ensembler with the pyEMMA package.

I was wondering whether there was a way for units to be kept consistent across the package and at least to be documented.