From Range¶
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, species = 2})
-- select each species, assuming particles of a species have contiguous tags
local group_A = halmd.mdsim.particle_groups.from_range({particle = system, range = {1, 5000}, label = "A"})
local group_B = halmd.mdsim.particle_groups.from_range({particle = system, range = {5001, 10000}, label = "B"})
- class halmd.mdsim.particle_groups.from_range(args)¶
Construct particle group from tag range.
Parameters: - args (table) – keyword arguments
- args.particle – instance of halmd.mdsim.particle
- args.range (table) – particle tag range {first, last}
- args.label (string) – group label
- args.global (boolean) – particle group can comprise the whole simulation world (default: false)
Note
Particle tags are 1-based, i.e. the first particle has tag 1.
- particle¶
Instance of halmd.mdsim.particle
- size¶
Number of particles in group.
- global¶
True if the particle group comprises the whole simulation world. This requires that args.global was set to true upon construction and that size equals the number of particles in particle.