pyPRISM.omega.SingleSite module

class pyPRISM.omega.SingleSite.SingleSite

Bases: pyPRISM.omega.Omega.Omega

Single-site intra-molecular correlation function

This class is useful for dealing with single bead molecules such as solvents or large spherical particles, it sets the value of the intra-molecular correlation function to 1 for all wavenumbers.

Example

import pyPRISM
import numpy as np

#set omega(k) for type A to 1 (single spherical site per molecule)
sys = pyPRISM.System(['A','B'],kT=1.0)
sys.domain = pyPRISM.Domain(dr=0.1,length=1024)
sys.omega['A','A']  = pyPRISM.omega.SingleSite()
x = sys.domain.k
y = sys.omega['A','A'].calculate(x)

#plot using matplotlib
plt.plot(x,y)
plt.gca().set_xscale("log", nonposx='clip')
plt.gca().set_yscale("log", nonposy='clip')

plt.show()

calculate(k)

Return value of \(\hat{\omega}\) at supplied \(k\)

Parameters:k (np.ndarray) – array of wavenumber values to calculate \(\omega\) at