def test_phenol():
sfed_o = sfed_kh_3drism(gcphenol.grids["HO"].grid,
gcphenol.grids["CO"].grid,
gcphenol.grids["HH1"].grid,
gcphenol.grids["CH1"].grid)
sfe = integrate_sfed(sfed_o, gcphenol.delta)
np.testing.assert_almost_equal(sfe, 13.918498, prec)
def test_nhexylbenzene():
sfed_o = sfed_kh_3drism(gcnhexylbenzene.grids["HO"].grid,
gcnhexylbenzene.grids["CO"].grid,
gcnhexylbenzene.grids["HH1"].grid,
gcnhexylbenzene.grids["CH1"].grid)
sfe = integrate_sfed(sfed_o, gcnhexylbenzene.delta)
np.testing.assert_almost_equal(sfe, 42.573009200000008, prec)
def test_n_decane():
sfed_o = sfed_kh_3drism(gcn_decane.grids["HO"].grid,
gcn_decane.grids["CO"].grid,
gcn_decane.grids["HH1"].grid,
gcn_decane.grids["CH1"].grid)
sfe = integrate_sfed(sfed_o, gcn_decane.delta)
np.testing.assert_almost_equal(sfe, 46.888158400000009, prec)
def test_n_hexane():
sfed_o = sfed_kh_3drism(gcn_hexane.grids["HO"].grid,
gcn_hexane.grids["CO"].grid,
gcn_hexane.grids["HH1"].grid,
gcn_hexane.grids["CH1"].grid)
sfe = integrate_sfed(sfed_o, gcn_hexane.delta)
np.testing.assert_almost_equal(sfe, 30.277262180000001, prec)
def test_ethylbenzene():
sfed_o = sfed_kh_3drism(gcethylbenzene.grids["HO"].grid,
gcethylbenzene.grids["CO"].grid,
gcethylbenzene.grids["HH1"].grid,
gcethylbenzene.grids["CH1"].grid)
sfe = integrate_sfed(sfed_o, gcethylbenzene.delta)
np.testing.assert_almost_equal(sfe, 26.079809900000001, prec)
def test_ethene():
sfed_o = sfed_kh_3drism(gcethene.grids["HO"].grid,
gcethene.grids["CO"].grid,
gcethene.grids["HH1"].grid,
gcethene.grids["CH1"].grid)
sfe = integrate_sfed(sfed_o, gcethene.delta)
np.testing.assert_almost_equal(sfe, 11.829603599999999, prec)
def test_24dimepen():
sfed_o = sfed_kh_3drism(gc24dimepen.grids["HO"].grid,
gc24dimepen.grids["CO"].grid,
gc24dimepen.grids["HH1"].grid,
gc24dimepen.grids["CH1"].grid)
sfe = integrate_sfed(sfed_o, gc24dimepen.delta)
np.testing.assert_almost_equal(sfe, 32.7440566, prec)
def test_3methbut1ol():
sfed_o = sfed_kh_3drism(gc3methbut1ol.grids["HO"].grid,
gc3methbut1ol.grids["CO"].grid,
gc3methbut1ol.grids["HH1"].grid,
gc3methbut1ol.grids["CH1"].grid)
sfe = integrate_sfed(sfed_o, gc3methbut1ol.delta)
np.testing.assert_almost_equal(sfe, 20.825608500000001, prec)
def test_3methbut1e():
sfed_o = sfed_kh_3drism(gc3methbut1e.grids["HO"].grid,
gc3methbut1e.grids["CO"].grid,
gc3methbut1e.grids["HH1"].grid,
gc3methbut1e.grids["CH1"].grid)
sfe = integrate_sfed(sfed_o, gc3methbut1e.delta)
np.testing.assert_almost_equal(sfe, 24.038633400000002, prec)