Sphere¶

class hoomd.hpmc.nec.integrate.Sphere(default_d=0.1, chain_time=0.5, update_fraction=0.5, nselect=1)¶

Bases: HPMCNECIntegrator

HPMC chain integration for spheres (2D/3D).

Parameters:

default_d (float, optional) – Default collision search distance \([\mathrm{length}]\), defaults to 0.1.
chain_time (float, optional) – Length of a chain \([\mathrm{time}]\), defaults to 0.5.
update_fraction (float, optional) – Number of chains to be done as fraction of N, defaults to 0.5.
nselect (int, optional) – The number of repeated updates to perform in each cell, defaults to 1.

Perform Newtonian event chain Monte Carlo integration of spheres.

Wall support.

Sphere supports no hoomd.wall geometries.

Potential support.

Sphere does not support pair_potential or external_potential.

Attention

Sphere does not support execution on GPUs.

Attention

Sphere does not support MPI parallel simulations.

Example:

mc = hoomd.hpmc.integrate.nec.Sphere(d=0.05, update_fraction=0.05)
mc.chain_time = 0.05

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 inherited from HPMCNECIntegrator:

chains_in_space¶: Rate of chain events that did neither collide nor end. Read more...

nec_counters¶: Trial move counters Read more...

particles_per_chain¶: Particles per chain. Read more...

virial_pressure¶: Virial pressure. Read more...

Members defined in Sphere:

chain_time¶

Length of a chain \([\mathrm{time}]\).

Type:: float

update_fraction¶

Number of chains to be done as fraction of N.

Type:: float

shape¶

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

diameter (float, required) - Sphere diameter \([\mathrm{length}]\).
ignore_statistics (bool, default: False) - set to True to ignore tracked statistics.
orientable (bool, default: False) - set to True to allow rotation moves on this particle type.

Type:: TypeParameter [particle type, dict]

property type_shapes¶

Description of shapes in type_shapes format.

Examples

The types will be ‘Sphere’ regardless of dimensionality.

>>> mc.type_shapes
[{'type': 'Sphere', 'diameter': 1},
 {'type': 'Sphere', 'diameter': 2}]

(Loggable: category=”object”)

Type:: list[dict]