27 lines
820 B
Python
27 lines
820 B
Python
import os
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import pytest
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import numpy as np
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import mdevaluate as md
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import store.eval as seval
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import store.analyse as sana
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@pytest.fixture
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def water_trajectory(request, scope='module'):
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dname = os.environ.get('STORE_TESTDATA', '/autohome/niels/Projects/mdevaluate/test/data/water')
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return md.open(dname)
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def test_oaf(water_trajectory):
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kwargs = {'segments': 10, 'window': 0.5}
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dipole = sana.water_dipole(water_trajectory)
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res_1 = sana.oaf(dipole, order=1, **kwargs)['F1'].cor.values
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res_2 = sana.oaf(dipole, order=2, **kwargs)['F2'].cor.values
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assert (res_2 <= res_1).all()
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bonds = sana.water_OH_bonds(water_trajectory)
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res_1 = sana.oaf(bonds, order=1, **kwargs)['F1'].cor.values
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res_2 = sana.oaf(bonds, order=2, **kwargs)['F2'].cor.values
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assert (res_2 <= res_1).all()
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