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Fix mpcd particle positions #2206

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Fix mpcd particle positions #2206

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ea752a4
Fix mpcd particle positions
mzbush Dec 18, 2025
2402c49
Update hoomd/mpcd/pytest/test_collide.py
mzbush Dec 18, 2025
5c02723
Set length of box to variable
mzbush Dec 18, 2025
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14 changes: 9 additions & 5 deletions hoomd/mpcd/pytest/test_collide.py
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Original file line number Diff line number Diff line change
Expand Up @@ -139,7 +139,7 @@ def test_run(self, small_snap, simulation_factory, cls, init_args):
"angmom_rigid", [[0, 0, 0, 0], [0, 2, 3, 4]], ids=["Nonrotating", "Rotating"]
)
@pytest.mark.parametrize(
"pos_rigid", [[0, 0, 0], [10, 10, 10]], ids=["center", "edge"]
"pos_rigid", [[0, 0, 0], [5, 5, 5]], ids=["center", "edge"]
)
@pytest.mark.parametrize(
"def_rigid,properties_rigid",
Expand Down Expand Up @@ -208,6 +208,7 @@ def test_rigid_collide(
):
if "kT" not in init_args:
init_args["kT"] = 1.0
L = 11 # length of box

N_mpcd = len(def_rigid["constituent_types"])
rng = np.random.default_rng(seed=42)
Expand All @@ -216,7 +217,7 @@ def test_rigid_collide(

# create simulation
initial_snap = one_particle_snapshot_factory(
particle_types=["A", "B"], position=pos_rigid, L=21
particle_types=["A", "B"], position=pos_rigid, L=L
)
total_mass = properties_rigid["mass"][0]
if initial_snap.communicator.rank == 0:
Expand All @@ -225,10 +226,13 @@ def test_rigid_collide(
initial_snap.particles.velocity[:] = [velo_rigid]
initial_snap.particles.angmom[:] = [angmom_rigid]

# place the mpcd particles on top of constituents
# place the mpcd particles on top of constituents, accounting for PBCs
positions = np.add(def_rigid["positions"], pos_rigid)
positions[positions < -L * 0.5] = positions[positions < -L * 0.5] + L
positions[positions > L * 0.5] = positions[positions > L * 0.5] - L
initial_snap.mpcd.N = N_mpcd
initial_snap.mpcd.types = ["C"]
initial_snap.mpcd.position[:] = def_rigid["positions"]
initial_snap.mpcd.position[:] = positions
initial_snap.mpcd.velocity[:] = velo_mpcd

sim = simulation_factory(initial_snap)
Expand Down Expand Up @@ -338,7 +342,7 @@ def test_rigid_collide_free(
# create simulation
total_mass = properties_rigid["mass"][0]
initial_snap = two_particle_snapshot_factory(
particle_types=["A", "B", "C", "D"], L=21
particle_types=["A", "B", "C", "D"], L=11
)
if initial_snap.communicator.rank == 0:
# put a free particle that doesn't participate in collision on top of
Expand Down
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