IPKM/mdevaluate
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Marked old code as deprecated

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This commit is contained in:
Sebastian Kloth 2024-01-05 16:10:46 +01:00
parent 0968ff214c
commit b1cb9d99cf
1 changed files with 5 additions and 2 deletions
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7
src/mdevaluate/extra/free_energy_landscape.py
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@ -13,8 +13,6 @@ import multiprocessing as mp
from ..coordinates import Coordinates from ..coordinates import Coordinates
VALID_GEOMETRY = {"cylindrical", "slab"}
def occupation_matrix( def occupation_matrix(
trajectory: Coordinates, trajectory: Coordinates,
@ -211,6 +209,11 @@ def find_energy_maxima(
return pd.DataFrame({"d": distances, "energy": energies}) return pd.DataFrame({"d": distances, "energy": energies})
# DEPRECATED CODE STARTING FROM HERE
# LEFT FOR TESTING ONLY
VALID_GEOMETRY = {"cylindrical", "slab"}
def get_fel( def get_fel(
traj, traj,
path, path,