In order to be able to use this module import it like this:
import mpacts.commands.misc.structurefactor #or assign it to a shorter name import mpacts.commands.misc.structurefactor as str
- Compute the weighted static structure factor given a set of co-ordinates x and weighting vectors. For the result, read out the property ‘structure_factor’Default location: ‘loop_cmds/integration_cmds’
- Required keywords:
pc— Particle container on which the command is applied
wave_vector— Wave vector for which the structure factor is to be computed
- Optional keywords:
gate(default value = ET::ChildProperty const*) — Can decide to (temporarily) not execute the command in a CommandList. (Default is ExecuteAlways)
max_proj(default value = 1.7976931348623157e+308) — Maximal value of the projection, for example the system’s radius
pre_factor(default value = 1) — Optional pre-factor in the complex number (e.g. 2 pi). Default=1.
predicate(default value = None) — Predicate that will decide whether this command is executed for a specific particle, when absent the command is executed for every particle.
weights(default value = None) — Array with weighting vectors. When you need to use ‘Scalar’ weights, make sure to set the vectors like weight = (value,0,0).
x(default value = None) — Array with positions
- Read only properties:
N— Read-out - and read-only - value of the number of iterations (simply len(x) if max_proj is not set)
structure_factor— Read-out - and read-only - value for the computed structure factor
- object __init__(tuple args, dict kwds) :
- args: name, parent kwds: pc, wave_vector, [gate, predicate, x, weights, pre_factor, max_proj]
ComputeStructureFactorCommand(name, parent, **kwargs)¶