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.