HPMCNECIntegrator

class hoomd.hpmc.nec.integrate.HPMCNECIntegrator(default_d=0.1, default_a=0.1, chain_probability=0.5, chain_time=0.5, update_fraction=0.5, nselect=1)

Bases: HPMCIntegrator

HPMC Chain Integrator base class.

HPMCNECIntegrator is the base class for all HPMC Newtonian event chain integrators. The attributes documented here are available to all HPMC integrators.

Warning

This class should not be instantiated by users. The class can be used for isinstance or issubclass checks.

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 HPMCNECIntegrator:

property chains_in_space

rate of chain events that did neither collide nor end.

Note

The statistics are reset at every hoomd.Simulation.run.

(Loggable: category=”scalar”)

Type:

float

property nec_counters

Trial move counters.

The counter object has the following attributes:

  • chain_start_count: int Number of chains

  • chain_at_collision_count: int Number of collisions

  • chain_no_collision_count: int Number of chain events that are no collision (i.e. no collision partner found or end of chain)

  • distance_queries: int Number of sweep distances calculated

  • overlap_errors: int Number of errors during sweep calculations

Note

The counts are reset to 0 at the start of each hoomd.Simulation.run.

property particles_per_chain

particles per chain.

Note

The statistics are reset at every hoomd.Simulation.run.

(Loggable: category=”scalar”)

Type:

float

property virial_pressure

virial pressure.

Note

The statistics are reset at every timestep.

(Loggable: category=”scalar”)

Type:

float