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Add error when ellipsoid axis is zero #1785

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merged 8 commits into from
May 29, 2024
Merged

Add error when ellipsoid axis is zero #1785

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6481b05
Add error when ellipsoid axis is zero
janbridley May 16, 2024
640b4c7
Change float comparison to <= 0
janbridley May 17, 2024
24362f4
Fix test_shape.py
janbridley May 20, 2024
d32db9f
Add invalid axis error to faceted ellipsoids
janbridley May 28, 2024
ccc72a3
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] May 28, 2024
0de8a8d
Remove extraneous bracket and revert autofix weirdness
janbridley May 28, 2024
95167e1
Properly test faceted ellipsoid error
janbridley May 28, 2024
2e44831
Update parameter dict to properly build FacetedEllipsoid
janbridley May 28, 2024
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5 changes: 5 additions & 0 deletions hoomd/hpmc/ShapeEllipsoid.h
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Original file line number Diff line number Diff line change
Expand Up @@ -66,6 +66,11 @@ struct EllipsoidParams : ShapeParams
x = v["a"].cast<ShortReal>();
y = v["b"].cast<ShortReal>();
z = v["c"].cast<ShortReal>();

if (x <= 0.0f || y <= 0.0f || z <= 0.0f)
{
throw std::domain_error("All semimajor axes must be nonzero!");
}
}

/// Convert parameters to a python dictionary
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10 changes: 10 additions & 0 deletions hoomd/hpmc/pytest/test_shape.py
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Expand Up @@ -80,6 +80,16 @@ def test_invalid_shape_params(invalid_args):
mc.shape["A"] = args


@pytest.mark.parametrize("c", [0.0, -0.5])
def test_ellipsoid_semimajor_axis(c):
cpp_shape = hoomd.hpmc._hpmc.EllipsoidParams
args = {'a': 0.125, 'b': 0.375, 'c': c}
with pytest.raises(ValueError) as err:
cpp_shape({"ignore_statistics": False} | args)

assert ("All semimajor axes must be nonzero!" in str(err))


def test_shape_attached(simulation_factory, two_particle_snapshot_factory,
valid_args):
integrator = valid_args[0]
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