diff --git a/src/mdevaluate/extra/free_energy_landscape.py b/src/mdevaluate/extra/free_energy_landscape.py index 76d4568..94a595a 100644 --- a/src/mdevaluate/extra/free_energy_landscape.py +++ b/src/mdevaluate/extra/free_energy_landscape.py @@ -13,8 +13,6 @@ import multiprocessing as mp from ..coordinates import Coordinates -VALID_GEOMETRY = {"cylindrical", "slab"} - def occupation_matrix( trajectory: Coordinates, @@ -211,6 +209,11 @@ def find_energy_maxima( return pd.DataFrame({"d": distances, "energy": energies}) +# DEPRECATED CODE STARTING FROM HERE +# LEFT FOR TESTING ONLY +VALID_GEOMETRY = {"cylindrical", "slab"} + + def get_fel( traj, path,