Initial project version

test/test_analyse.py

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