Density mode¶
The module computes the complex Fourier modes of the particle density field,
The auxiliary module halmd.observables.utility.wavevector provides suitable wavevectors that are compatible with the reciprocal lattice of the periodic simulation box.
- class halmd.observables.density_mode(args)¶
Construct instance of halmd.observables.density_mode.
Parameters: - args (table) – keyword arguments
- args.group – instance of halmd.mdsim.particle_groups
- args.wavevector – instance of halmd.observables.utility.wavevector
Returns: instance of density mode sampler
- disconnect()¶
Disconnect density mode sampler from profiler.
- wavevector¶
The wavevector instance passed upon construction.
- label¶
The label of the underlying particle group.
- count¶
The particle count
of the underlying particle group.
- class writer(args)¶
Write time series of density modes to file.
Parameters: - args (table) – keyword arguments
- args.file – instance of file writer
- args.location (string table) – location within file (optional)
- args.every (number) – sampling interval
Returns: instance of density mode writer
The argument location specifies a path in a structured file format like H5MD given as a table of strings. It defaults to {"structure", self.label, "density_mode"}.
- disconnect()¶
Disconnect density mode writer from observables sampler.