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test_bonds: Continuous bond
Calculated the hydrogen bonds for the continuous bond definition. Does not otherwise change the effects of the unit test, since there is only one frame.
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tests/test_bonds.py

Lines changed: 2 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -37,6 +37,7 @@ def test_bond_formation(octahedral_system):
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h_atom_types = [h_type]
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donor_acceptor_cutoff = 3.2
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max_angle_deg = 30 # in degrees
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# Continuous bonds
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solu.james.add_hbonds(
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network,
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system,
@@ -45,7 +46,7 @@ def test_bond_formation(octahedral_system):
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h_atom_types,
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donor_acceptor_cutoff,
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max_angle_deg,
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True,
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False,
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)
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# There will be three hydrogen bonds formed between the donor (O) and acceptors (Cl)
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# Therefore there should be a total of 9 bonds

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