From 33c4756e34d75cd322ed50cb4d30cfac3088d9fa Mon Sep 17 00:00:00 2001 From: Sebastian Kloth Date: Thu, 2 May 2024 16:17:54 +0200 Subject: [PATCH] Fixed frame-index selection in occupancy calculation. --- src/mdevaluate/extra/free_energy_landscape.py | 5 +---- test/test_free_energy_landscape.py | 14 +------------- 2 files changed, 2 insertions(+), 17 deletions(-) diff --git a/src/mdevaluate/extra/free_energy_landscape.py b/src/mdevaluate/extra/free_energy_landscape.py index 85a8c25..ffb01f0 100644 --- a/src/mdevaluate/extra/free_energy_landscape.py +++ b/src/mdevaluate/extra/free_energy_landscape.py @@ -80,10 +80,7 @@ def occupation_matrix( bins = [x_bins, y_bins, z_bins] # Trajectory is split for parallel computing size = math.ceil(len(frame_indices) / nodes) - indices = [ - np.arange(len(frame_indices))[i : i + size] - for i in range(0, len(frame_indices), size) - ] + indices = [frame_indices[i : i + size] for i in range(0, len(frame_indices), size)] pool = mp.Pool(nodes) results = pool.map( partial(_calc_histogram, trajectory=trajectory, bins=bins), indices diff --git a/test/test_free_energy_landscape.py b/test/test_free_energy_landscape.py index d712f2d..9cf4e02 100644 --- a/test/test_free_energy_landscape.py +++ b/test/test_free_energy_landscape.py @@ -13,19 +13,7 @@ def trajectory(request): def test_get_fel(trajectory): - test_array = np.array( - [ - 184.4909136, - 233.79320471, - 223.12003988, - 228.49746397, - 200.5626769, - 212.82484221, - 165.10818396, - 170.74123681, - 175.86672931, - ] - ) + test_array = np.array([210., 214., 209., 192., 200., 193., 230., 218., 266.]) OW = trajectory.subset(atom_name="OW") box = trajectory[0].box