Physics unit of beta in GeometryStatistics()

[jasonzzj97]

Hi,

Please correct me if I'm wrong, I feel the physics unit of beta in GeometryStatistics() is incorrect.

beta : float
1/(Boltzmann constant)/(temperature) if temperature is not None in
units of kcal per mole; otherwise 1.0

if the following formula is used to calculate beta,
self.beta = JPERKCAL/KBOLTZMANN/AVOGADRO/self.temperature

The unit of physics constants:
KBOLTZMANN: J/K
AVOGADRO: mol^-1
temperature: K
JPERKCAL: J/kcal

J/kcal/JxKxmol/K=mol/kcal

[nec4]

Thanks! I will take a look shortly.

[nec4]

I think that this is the way it should be - at least for our data, the forces were saved in units of kcal/mol/aa. That being said, I think this should explicitly be mentioned in the docstring. I will make a PR about it.