mpacts.contact.models.misc. ensemblemeasures

In order to be able to use this module import it like this:

import mpacts.contact.models.misc.ensemblemeasures
#or assign it to a shorter name
import mpacts.contact.models.misc.ensemblemeasures as ens

LindemannNumber

Description: Computes the Lindemann number indicating solid-liquid transitions in colloid systems. Geometry combinations available:

PC2 | PC1 - Sphere
Sphere YES

LindemannNumber (Sphere Sphere)

Computes the Lindemann number indicating solid-liquid transitions in colloid systems.

Parallel Compatible: No

Properties:

  • Required keywords:
    • pc1 — The first particle container in the binary contact detection.
    • pc2 — The second particle container in the binary contact detection. If contact detection within the same particle container is desired, and it is applicable for the contactmodel, pass the same pc to both pc1 and pc2.
    • xnew1 — Array positions at the end point for pc1
    • xnew2 — Array positions at the end point for pc2
  • Optional keywords:
    • n_contacts (default value = 0) — total number of calculated contacts.
    • norm_sq_sum (default value = 0) — Summed up values of normsq(delta_r2-delta_r1).

This contact model is composed out of following pieces (click on the chain elements to get more information):

DefaultBoilerPlateSphere0_2_DataSphere0_1_DataSphere_SphereComputeLindemannNumberNoFeedback

RadialDistribution

Description: Computes a Radial distribution function in given bins for a particle container. Geometry combinations available:

PC2 | PC1 - any
any YES

RadialDistribution (any any)

Computes a Radial distribution function in given bins for a particle container.

Parallel Compatible: No

Properties:

  • Required keywords:
    • bin_edges — User-provided array with the bin edges. Size should be len(r_binned)+1
    • count — Array of user-chosen length in which the radial distribution count (unsigned) will be binned.
    • pc1 — The first particle container in the binary contact detection.
    • pc2 — The second particle container in the binary contact detection. If contact detection within the same particle container is desired, and it is applicable for the contactmodel, pass the same pc to both pc1 and pc2.

This contact model is composed out of following pieces (click on the chain elements to get more information):

DefaultBoilerPlateComputeRadialDistributionNoFeedback

StructureFactor

Description: Compute the complex number which can be used to calculate a structure factor for a set of points Geometry combinations available:

PC2 | PC1 - any
any YES

StructureFactor (any any)

Compute the complex number which can be used to calculate a structure factor for a set of points

Parallel Compatible: Yes

Properties:

  • Required keywords:
    • pc1 — The first particle container in the binary contact detection.
    • pc2 — The second particle container in the binary contact detection. If contact detection within the same particle container is desired, and it is applicable for the contactmodel, pass the same pc to both pc1 and pc2.
    • q — q
  • Optional keywords:
    • d_max (default value = 1.7976931348623157e+308) — Threshold distance
    • direction (default value = 0 0 0) — direction
    • first_moment (default value = 0) — If true, the first moment of Sq will be computed (i.e. q*Sq)
    • pre_factor (default value = 6.2831853071795862) — pre-factor to multiply ‘q’ with. Normally 2*pi
    • weight_array1 (default value = None) — Array (Vectors) which will be used to weight the assembled values, for pc1
    • weight_array2 (default value = None) — Array (Vectors) which will be used to weight the assembled values, for pc2

This contact model is composed out of following pieces (click on the chain elements to get more information):

DefaultBoilerPlateComputeStructureFactorNoFeedback

WeightedRadialDistribution

Description: Computes a Radial distribution function in given bins for a particle container, weighted with a given ‘Vector’ array. Geometry combinations available:

PC2 | PC1 - any
any YES

WeightedRadialDistribution (any any)

Computes a Radial distribution function in given bins for a particle container, weighted with a given ‘Vector’ array.

Parallel Compatible: No

Properties:

  • Required keywords:
    • bin_edges — User-provided array with the bin edges. Size should be len(r_binned)+1
    • count — Array of user-chosen length in which the radial distribution weighted count (Scalar_t) will be binned.
    • pc1 — The first particle container in the binary contact detection.
    • pc2 — The second particle container in the binary contact detection. If contact detection within the same particle container is desired, and it is applicable for the contactmodel, pass the same pc to both pc1 and pc2.
    • weight_array1 — Array (Vectors) which will be used to weight the assembled values, for pc1
    • weight_array2 — Array (Vectors) which will be used to weight the assembled values, for pc2

This contact model is composed out of following pieces (click on the chain elements to get more information):

DefaultBoilerPlateComputeWeightedRadialDistributionNoFeedback