mpacts.commands.misc. structurefactor

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

ComputeStructureFactorCommand

class mpacts.commands.misc.structurefactor.ComputeStructureFactorCommand

Bases: mpacts.core.command.Command, mpacts.core.baseobject.BaseObject

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)