All¶
A particle group represents a subset of particles, which is defined by an instance of particle together with a sequence of indices.
Example:
-- construct particle instance for given simulation domain
local system = halmd.mdsim.particle({particles = 10000})
-- select all particles
local group_all = halmd.mdsim.particle_groups.all({particle = particle})
-
class
halmd.mdsim.particle_groups.
all
(args)¶ Construct particle group from all particles.
Parameters: - args (table) – keyword arguments
- args.particle – instance of
halmd.mdsim.particle
- args.label (string) – group label (defaults to
halmd.mdsim.particle.label
) - args.global (boolean) – particle group comprises the whole simulation
world (default:
true
) - args.fluctuating (boolean) – the number or identity of selected particles
can vary as the simulation progresses (default:
false
)
The flags
global
andfluctuating
are used, e.g., for the output of thermodynamic quantities viahalmd.observables.thermodynamics
.-
label
¶ Particle group label.
-
particle
¶ Instance of
halmd.mdsim.particle
.
-
size
¶ Number of particles in group.
-
global
¶ The value of
args.global
passed upon construction.
-
fluctuating
¶ The value of
args.fluctuating
passed upon construction.