55 lines
1.3 KiB
Python
55 lines
1.3 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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13.162354034697204,
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5.327100985208421,
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9.558746399158396,
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4.116475238453127,
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6.305715728953043,
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3.231102391108276,
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5.896478799115712,
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8.381981206446293,
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5.1191684352849816,
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5.361112857237105,
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8.053932845998895,
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6.895396051256847,
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7.588888886900885,
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11.223429636542576,
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3.779149304024221,
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40.64319010769286,
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93.1120609754045,
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136.99287780099627,
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171.4403749377496,
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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 (energy_differences == test_array).all()
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