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()