Ellipsoid¶

class hoomd.hpmc.integrate.Ellipsoid(default_d=0.1, default_a=0.1, translation_move_probability=0.5, nselect=4, kT=1.0)¶

Bases: HPMCIntegrator

Ellipsoid hard particle Monte Carlo integrator.

Parameters:

default_d (float) – Default maximum size of displacement trial moves \([\mathrm{length}]\).
default_a (float) – Default maximum size of rotation trial moves \([\mathrm{dimensionless}]\).
translation_move_probability (float) – Fraction of moves that are translation moves.
nselect (int) – Number of trial moves to perform per particle per timestep.
kT (hoomd.variant.variant_like) – Temperature set point \([\mathrm{energy}]\).

Perform hard particle Monte Carlo of ellipsoids. The shape \(S\) includes all points inside and on the surface of an ellipsoid:

\[S = \left \{ \vec{r} : \frac{r_x^2}{a^2} + \frac{r_y^2}{b^2} + \frac{r_z^2}{c^2} \le 1 \right\}\]

where \(r_x\), \(r_y\), \(r_z\) are the components of \(\vec{r}\), and the parameters \(a\), \(b\), and \(c\) are the half axes of the ellipsoid set in shape.

Wall support.

Ellipsoid supports no hoomd.wall geometries.

Example:

mc = hpmc.integrate.Ellipsoid(default_d=0.3, default_a=0.4)
mc.shape["A"] = dict(a=0.5, b=0.25, c=0.125)
print(
    "ellipsoids parameters (a,b,c) = ",
    mc.shape["A"]["a"],
    mc.shape["A"]["b"],
    mc.shape["A"]["c"],
)

Members inherited from AutotunedObject:

property kernel_parameters¶: Kernel parameters. Read more...

property is_tuning_complete¶: Check if kernel parameter tuning is complete. Read more...

tune_kernel_parameters()¶: Start tuning kernel parameters. Read more...

Members inherited from HPMCIntegrator:

a¶: Maximum size of the rotation trial moves. Read more...

d¶: Maximum size of displacement trial moves Read more...

interaction_matrix¶: Set which types interact with other types. Read more...

translation_move_probability¶: Fraction of moves to be selected as translation moves. Read more...

nselect¶: Number of trial moves to perform per particle per timestep. Read more...

kT¶: Temperature set point. Read more...

property counters¶: Trial move counters. Read more...

property external_energy¶: Total external energy contributed by all external potentials. Read more...

property external_potentials¶: External potentials to apply. Read more...

property map_overlaps¶: List of overlapping particles. Read more...

property mps¶: Number of trial moves performed per second. Read more...

property overlaps¶: Number of overlapping particle pairs. Read more...

property pair_energy¶: Total potential energy contributed by all pair potentials. Read more...

property pair_potentials¶: Pair potentials to apply. Read more...

property rotate_moves¶: Count of the accepted and rejected rotate moves. Read more...

property translate_moves¶: Count of the accepted and rejected translate moves. Read more...

Members defined in Ellipsoid:

shape¶

The shape parameters for each particle type. The dictionary has the following keys:

a (float, required) - half axis of ellipsoid in the x direction \([\mathrm{length}]\)
b (float, required) - half axis of ellipsoid in the y direction \([\mathrm{length}]\)
c (float, required) - half axis of ellipsoid in the z direction \([\mathrm{length}]\)
ignore_statistics (bool, default: False) - set to True to ignore tracked statistics.

Type:: TypeParameter [particle type, dict]

property type_shapes¶

Description of shapes in type_shapes format.

Example

>>> mc.type_shapes()
[{'type': 'Ellipsoid', 'a': 1.0, 'b': 1.5, 'c': 1}]

(Loggable: category=”object”)

Type:: list[dict]