pyPRISM.omega.NoIntra module

class pyPRISM.omega.NoIntra.NoIntra[source]

Bases: pyPRISM.omega.Omega.Omega

Inter-molecule intra-molecular correlation function

Description
This is a convenience class for specifying the intra-molecular correlations between sites which are never in the same molecule. Because they have no intra-molecular correlation, this function returns zero at all wavenumber.

Example

import pyPRISM
import numpy as np
import matplotlib.pyplot as plt

#set omega(k) for types A,B to have no intra-molecular
#correlations (sites A and B are never on the same molecule)
sys = pyPRISM.System(['A','B'],kT=1.0)
sys.domain = pyPRISM.Domain(dr=0.1,length=1024)
sys.omega['A','B']  = pyPRISM.omega.NoIntra()
x = sys.domain.k
y = sys.omega['A','B'].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)[source]

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

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