ENH: Enable one-way cycle flux calculations #123
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* Changes `calc_net_cycle_flux` to `calc_cycle_flux`, and adds parameter `net` to toggle between one-way and net cycle fluxes * Updates `calc_pi_difference` to allow for retrieving the forward cycle rate product by adding the same `net` parameter (`net=True` returns the cycle product difference) * Updates call signatures throughout `calculations.py` and `test_kda.py` * Related to issue #57
* Removes italicized text in docstrings * Removes redundant statements
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The purpose of the changes here is not just to add functionality, but to make things easier upstream when we start implementing net cycle flux calculations with the API. Since we offer the same functionality for transition fluxes (i.e., one-way and net), it makes sense to offer a similar interface for the cycle fluxes. |
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Description
Changes
calc_net_cycle_fluxtocalc_cycle_flux, and adds parameternetto toggle between one-way and net cycle fluxesUpdates
calc_pi_differenceto allow for retrieving the forward cycle rate product by adding the samenetparameter (net=Truereturns the cycle product difference)Updates call signatures throughout
calculations.pyandtest_kda.pyRelated to issue ENH: Add
KineticModelmethod for calculating net cycle fluxes #57Status