Add unit test for protonate.py
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tests/test_protonate.py
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13
tests/test_protonate.py
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import propka.atom
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import propka.protonate
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def test_protonate_atom():
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atom = propka.atom.Atom(
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"HETATM 4479 V VO4 A1578 -19.097 16.967 0.500 1.00 17.21 V "
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)
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assert not atom.is_protonated
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p = propka.protonate.Protonate()
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p.protonate_atom(atom)
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assert atom.is_protonated
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assert atom.number_of_protons_to_add == 6
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