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1 parent f809263 commit 0454815Copy full SHA for 0454815
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mdgeom/tests/test_info.py
@@ -41,6 +41,33 @@ def test_extract_ugmx():
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assert udata[key] == pytest.approx(reference[key])
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+def test_extract_ucharmm():
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+ reference = {
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+ "n_atoms": 3341,
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+ "Lx": 0,
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+ "Ly": 0,
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+ "Lz": 0,
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+ "alpha": 0,
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+ "beta": 0,
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+ "gamma": 0,
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+ "n_frames": 98,
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+ "totaltime": 96.9999914562418,
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+ "dt": 0.9999999119200186,
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+ }
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+ universe = mda.Universe(data.PSF, data.DCD)
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+
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+ udata = info.extract(universe)
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+ for key in reference:
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+ assert udata[key] == pytest.approx(reference[key])
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+### Testing expected failure.
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+def test_extract_non_universe():
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+ universe = "This is not a universe."
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+ with pytest.raises(AttributeError):
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### testing with fixtures
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