Sphinx

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

Bases: HPMCIntegrator

Sphinx 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.

• translate_move_dimensions (int or None) – Dimensionality of translation trial moves. Set to None (default) to use the system dimensionality, or set explicitly to 2 or 3.

• kT (hoomd.variant.variant_like) – Temperature set point $[\mathrm{energy}]$.

Perform hard particle Monte Carlo of sphere unions and differences, depending on the sign of the diameter. The shape $S$ is:

$$S = \left(\bigcup_{k,d_k\ge 0} S_k((1, 0, 0, 0), \vec{r}_k) \right) \setminus \left(\bigcup_{k,d_k < 0} S_k((1, 0, 0, 0), \vec{r}_k) \right)$$

Where $d_k$ is the diameter given in shape, $\vec{r}_k$ is the center given in shape and $S_k$ is the set of points in a sphere or diameter $|d_k|$.

Wall support.

Sphinx supports no hoomd.wall geometries.

Example:

mc = hpmc.integrate.Sphinx(default_d=0.3, default_a=0.4)
mc.shape["A"] = dict(
    centers=[(0, 0, 0), (1, 0, 0)], diameters=[1, 0.25]
)
print("diameters = ", mc.shape["A"]["diameters"])

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...

translate_move_dimensions

Dimensionality for translation moves. 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 Sphinx:

shape

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

• diameters (list [float], required) - diameters of spheres (positive OR negative real numbers) $[\mathrm{length}]$.

• centers (list [tuple [float, float, float], required) - centers of spheres in local coordinate frame $[\mathrm{length}]$.

• ignore_statistics (bool, default: False) - set to True to ignore tracked statistics.

Type:

TypeParameter [particle type, dict]