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()