I'm running into an issue with solutions of water and ions. I am wanting to use the specific form factors for water using the argument water=True. However, an error occurs when trying to get a form factor for a non-water element when water=True. To handle this, I moved the element conditionals in get_water_form_factor to get_form_factor. If water=True AND the element has the atomic number of O or H, the get_water_form_factor will get called. However, if the atomic number does not match that of O or H, then a warning gets raise and the atomic form factor is returned as the atomic number. Tests have also been added to check this behavior.
I'm running into an issue with solutions of water and ions. I am wanting to use the specific form factors for water using the argument
water=True. However, an error occurs when trying to get a form factor for a non-water element whenwater=True. To handle this, I moved the element conditionals inget_water_form_factortoget_form_factor. Ifwater=TrueAND the element has the atomic number of O or H, theget_water_form_factorwill get called. However, if the atomic number does not match that of O or H, then a warning gets raise and the atomic form factor is returned as the atomic number. Tests have also been added to check this behavior.