Closed nawtrey closed 3 months ago
Looking at this now --
It looks like there are a couple things to mention:
calc_net_cycle_flux()
) that cycles must be chosen in a consistent manner. Probably just take some text right out of the KDA manuscriptHere is a list of functions that need to be gone through (from kda.calculations
):
calc_sigma
calc_sigma_K
calc_pi_difference
calc_net_cycle_flux
calc_net_cycle_flux_from_diags
calc_thermo_force
~It might be good to handle #65 at the same time.~
Addressed in GH-92. Closing.
The convention chosen for calculating pi differences and thermodynamic forces is CCW - CW, but the way they are explained in the documentation is not quite clear about why this is. This needs to be updated so it is clear what is going on and why.