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Blacken. [ci skip]
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Lines changed: 6 additions & 2 deletions

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tests/restraints/test_morse_potential_restraints.py

Lines changed: 6 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -88,6 +88,7 @@ def test_multiple_morse_potential_restraints(cyclopentane_cyclohexane):
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restraints.add(restraint1)
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assert restraints.num_restraints() == 2
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91+
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def test_morse_potential_direct_morse_replacement(cyclopentane_cyclohexane):
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"""Tests that morse_potential restraints by default will remove the annihilated harmonic bond."""
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mols = cyclopentane_cyclohexane.clone()
@@ -101,7 +102,7 @@ def test_morse_potential_direct_morse_replacement(cyclopentane_cyclohexane):
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de="25 kcal mol-1",
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auto_parametrise=True,
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)
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bonds0_mod_mol = mols[0].property("bond0")
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bonds1_mod_mol = mols[0].property("bond1")
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num_bonds0_mod_mol = len(bonds0_mod_mol.potentials())
@@ -115,7 +116,10 @@ def test_morse_potential_direct_morse_replacement(cyclopentane_cyclohexane):
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assert num_bonds1_mod_mol == num_bonds1_org_mol
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assert num_bonds0_org_mol == num_bonds1_org_mol + 1
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118-
def test_morse_potential_direct_morse_replacement_retain_harmonic(cyclopentane_cyclohexane):
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def test_morse_potential_direct_morse_replacement_retain_harmonic(
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cyclopentane_cyclohexane,
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):
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"""Tests that morse_potential restraints can retain the annihilated harmonic bond, if specified."""
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mols = cyclopentane_cyclohexane.clone()
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bonds0_org_mol = mols[0].property("bond0")

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