pele.potentials.HS_WCA

class pele.potentials.HS_WCA

Define the python interface to the c++ HS_WCA implementation.

Parameters:

epsfloat

wca parameter

scafloat

the thickness of the wca shell is sca * R where R is the hard core radius of the sphere

radiiarray

list of radii of the particles

ndiminteger

Euclidean dimension of simulation box

boxvecarray

Box vector

boxlfloat

In case the box is a cube, the cube length can be given as boxl instead of providing boxvec

distance_methodDistance Enum

Distance measurement method / boundary conditions. Default: Cartesian

pot_kwargsdictionary, optional

Dictionary containing information used by the potential (e.g. shear for Lees-Edwards boundary conditions, exponent of the potential, flag determining if OpenMP subdomain sizes should be balanced by increasing the cell size)

use_frozenbool

Flag to switch on freezing of selected particles

use_cell_listsbool

Flag to switch on usage of cell lists

reference_coordsarray

Initial values of all coordinates, consisting of frozen and non-frozen dof

frozen_atomsarray

List of labels of frozen (immobile) particles. Note: This is not the list of frozen degrees of freedom

ncellx_scalefloat

Parameter controlling the cell list grid spacing: values larger than unity lead to finer cell meshing

Methods

NumericalDerivative(x[, eps])
NumericalHessian(x[, eps])
getAtomOrder(coords)
getEnergy(x)
getEnergyGradient(x)
getEnergyGradientHessian(x)
getEnergyGradientHessianInPlace(x, grad, hess)
getEnergyGradientInPlace(x, grad)
getGradient(x)
getHessian(x)
getHessianInPlace(x, hess)	In Place gradient and hessian calls
getInteractionGradient(r, atomi, atomj)
getInteractionHessian(r, atomi, atomj)
getNeighbors(coords[, include_atoms, ...])
getOverlaps(coords)
get_ndim()
get_radii()

Attributes

leesedwards
periodic