ConvexSpheropolyhedronUnion

[Harsh-hkr]

Hi all,

I am relatively new to Hoomd blue and was trying to experiment with running simulations on a shape that can be defined with 2 adjoint cubes, one larger than the other. I have tried to use ConvexSpheropolyhedronUnion according to the documentation however fail to output the results I seek.

Is there any tutorial for this integrator or working code that I am able to refer to in order to help me set this up? Thank you!

[joaander]

There is no tutorial specific to ConvexSpheropolyhedronUnion. There are a few examples of valid shape definitions in the unit tests suite:

hoomd-blue/hoomd/hpmc/pytest/conftest.py

Lines 357 to 409 in ec0b84c

	((ConvexSpheropolyhedron, ConvexSpheropolyhedronUnion), {
	'shapes': [{
	'vertices': [(0.25, 0, 0), (0.25, 0.25, 0), (0.25, 0.5, 0.25),
	(0, 0.25, 0.25), (0.25, 0.25, 0.5), (0, 0, 0.25)]
	}, {
	'vertices': [(0.25, 0, 0), (0.25, 0.25, 0), (0.25, 0.5, 0.25),
	(0, 0.25, 0.25), (0.25, 0.25, 0.5), (0, 0, 0.25)]
	}],
	'positions': [(0, 0, 0), (0, 0, 0.1)],
	'orientations': [(1, 0, 0, 0), (1, 0, 0, 0)],
	'overlap': [1, 1]
	}, 3),
	((ConvexSpheropolyhedron, ConvexSpheropolyhedronUnion), {
	'shapes': [{
	'vertices': [(0.25, 0, 0), (0.25, 0.25, 0), (0.25, 0.5, 0.25),
	(0, 0.25, 0.25), (0.25, 0.25, 0.5), (0, 0, 0.25)]
	}, {
	'vertices': [(0, 0, 0), (0.25, 0.25, 0.25), (0.25, 0, 0.5),
	(0.5, 0.25, 0.25)]
	}],
	'positions': [(-0.1, 0, 0), (0, 0, 0.1)],
	'orientations': [(2**0.5, 2**0.5, 0, 0), (1, 0, 0, 0)],
	'overlap': [1, 1]
	}, 3),
	((ConvexSpheropolyhedron, ConvexSpheropolyhedronUnion), {
	'shapes': [{
	'vertices': [(0, 0, 0), (0.25, 0.25, 0.25), (0.25, 0, 0.5),
	(0.5, 0.25, 0.25)]
	}, {
	'vertices': [(0, 0, 0), (0.25, 0.25, 0.25), (0.25, 0, 0.5),
	(0.5, 0.25, 0.25)]
	}],
	'positions': [(-0.1, -0.1, 0), (0.1, 0, 0.1)],
	'orientations': [(1, 0, 0, 0), (1, 0, 0, 0)],
	'overlap': [1, 0]
	}, 3),
	((ConvexSpheropolyhedron, ConvexSpheropolyhedronUnion), {
	'shapes': [{
	'vertices': [(0, 0, 0), (0.25, 0.25, 0.25), (0.25, 0, 0.5),
	(0.5, 0.25, 0.25)]
	}, {
	'vertices': [(0.25, 0, 0), (0.25, 0.25, 0), (0.25, 0.5, 0.25),
	(0, 0.25, 0.25), (0.25, 0.25, 0.5), (0, 0, 0.25)]
	}, {
	'vertices': [(0, 0, 0), (0.25, 0.25, 0.25), (0.25, 0, 0.5),
	(0.5, 0.25, 0.25)]
	}],
	'positions': [(0, 0, 0), (0, -0.1, -0.1), (0.1, 0.1, 0.1)],
	'orientations': [(1, 0, 0, 0), (1, 0, 0, 0), (1, 0, 0, 0)],
	'overlap': [1, 1, 1],
	'capacity': 5,
	'ignore_statistics': 1
	}, 3),