55 lines
1.2 KiB
Python
55 lines
1.2 KiB
Python
import os
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import pytest
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import numpy as np
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import mdevaluate
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from mdevaluate import free_energy_landscape as fel
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@pytest.fixture
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def trajectory(request):
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return mdevaluate.open(os.path.join(os.path.dirname(__file__), "data/pore"))
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def test_get_fel(trajectory):
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test_array = np.array(
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[
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0.0,
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12.87438176,
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4.95868203,
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11.02055197,
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5.44195534,
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6.73933442,
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3.30971789,
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6.10424055,
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8.56153733,
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5.45777331,
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5.64545817,
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8.42100423,
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6.28132121,
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7.4777172,
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11.64839354,
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4.52566354,
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40.84730838,
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93.86241602,
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140.3039937,
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173.55970021,
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]
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)
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oxygens_water = trajectory.subset(atom_name="OW", residue_name="SOL")
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r, energy_differences = fel.get_fel(
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oxygens_water,
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os.path.join(os.path.dirname(__file__), "data/pore"),
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"cylindrical",
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225,
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edge=0.05,
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radiusmin=0.05,
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radiusmax=2.05,
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z=[-np.inf, np.inf],
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overwrite=True,
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)
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assert (np.round(energy_differences) == np.round(test_array)).all()
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