espressopp.analysis.NPartSubregion

Class to compute the number of (coarse-grained) particles in a subregion of the simulation box.

Examples:

>>> subregionparticles_instance = espressopp.analysis.NPartSubregion(system, parttype=1, span=0.75, geometry=1, center=[Lx/2, Ly/2, Lz/2])
>>> # creates instance of the class for calculating number of particles of type 1 in a subregion centered in the simulation box and bounded within +-0.75 in x-direction from the center

>>> number_of_particles = subregionparticles_instance.compute()
>>> # computes the number of particles in subregion of the simulation box
espressopp.analysis.NPartSubregion(system, parttype, span, geometry, center)

Constructs the NPartSubregion object.

Parameters:

  • system (std::shared_ptr<System>) – system object

  • parttype (int) – particle type to be considered for particle number calculation

  • span (real) – radius of the subregion to be considered

  • geometry (str in ['spherical', 'bounded-x', 'bounded-y', 'bounded-z']) – geometry of the subregion. Can only be in [‘spherical’, ‘bounded-x’, ‘bounded-y’, ‘bounded-z’]

  • center (list of 3 reals (x,y,z coordinates of center)) – center of the subregion

espressopp.analysis.NPartSubregion.compute():

Calculates the number of particles in defined subregion.

Return type:

int

class espressopp.analysis.NPartSubregion.NPartSubregionLocal(system, parttype, span, geometry, center)

The (local) class for computing the number of particles in a subregion of the system.