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Fixed frame-index selection in occupancy calculation.

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This commit is contained in:
Sebastian Kloth 2024-05-02 16:17:54 +02:00
parent c89cead81c
commit 33c4756e34
2 changed files with 2 additions and 17 deletions
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5
src/mdevaluate/extra/free_energy_landscape.py
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@ -80,10 +80,7 @@ def occupation_matrix(
bins = [x_bins, y_bins, z_bins] bins = [x_bins, y_bins, z_bins]
# Trajectory is split for parallel computing # Trajectory is split for parallel computing
size = math.ceil(len(frame_indices) / nodes) size = math.ceil(len(frame_indices) / nodes)
indices = [ indices = [frame_indices[i : i + size] for i in range(0, len(frame_indices), size)]
np.arange(len(frame_indices))[i : i + size]
for i in range(0, len(frame_indices), size)
]
pool = mp.Pool(nodes) pool = mp.Pool(nodes)
results = pool.map( results = pool.map(
partial(_calc_histogram, trajectory=trajectory, bins=bins), indices partial(_calc_histogram, trajectory=trajectory, bins=bins), indices

14
test/test_free_energy_landscape.py
View File

@ -13,19 +13,7 @@ def trajectory(request):
def test_get_fel(trajectory): def test_get_fel(trajectory):
test_array = np.array( test_array = np.array([210., 214., 209., 192., 200., 193., 230., 218., 266.])
[
184.4909136,
233.79320471,
223.12003988,
228.49746397,
200.5626769,
212.82484221,
165.10818396,
170.74123681,
175.86672931,
]
)
OW = trajectory.subset(atom_name="OW") OW = trajectory.subset(atom_name="OW")
box = trajectory[0].box box = trajectory[0].box