pyPRISM.omega.FromFile module

class pyPRISM.omega.FromFile.FromFile(fileName)

Bases: pyPRISM.omega.Omega.Omega

Read intra-molecular correlations from file

This class reads a one or two column file using Numpy’s loadtxt function. A one-column file is expected to only contain intra-molecular correlation data, while a two-column file contains the k values of the data in the first column as well. If the k-values are provided, an extra check to make sure that the file data matches the same k-space grid of the domain.

fileName

full path + name to column file

Type:str

Example

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

#set type A omega(k) from a file
sys = pyPRISM.System(['A','B'],kT=1.0)
sys.domain = pyPRISM.Domain(dr=0.1,length=1024)
fileName = './test_example_filename.txt'
sys.omega['A','A']  = pyPRISM.omega.FromFile(fileName)
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()

__init__(fileName)

Constructor

Parameters:fileName (str) – path to textfile containing values of omega as a function of wavenumber, k.

calculate(k)

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

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