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 and fluctuating are used, e.g., for the output of thermodynamic quantities via halmd.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.