pyPRISM.omega.FromArray module¶
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class
pyPRISM.omega.FromArray.
FromArray
(omega, k=None)[source]¶ Bases:
pyPRISM.omega.Omega.Omega
Read intra-molecular correlations from a list or array
This class reads the omega from a Python list or Numpy array.
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omega
¶ Intra-molecular omega
Type: np.ndarray
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k
¶ Domain of the array data. If provided, this will be checked against the Fourier-space grid specified in the
pyPRISM.core.Domain
. An exception will be raised is they do not match.Type: np.narray, optional
Example
import pyPRISM import numpy as np import matplotlib.pyplot as plt #set all omega(k) = 1 for type A sys = pyPRISM.System(['A','B'],kT=1.0) sys.domain = pyPRISM.Domain(dr=0.1,length=1024) omega = np.ones(sys.domain.k.shape[0]) sys.omega['A','A'] = pyPRISM.omega.FromArray(omega) 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()
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__init__
(omega, k=None)[source]¶ Constructor
Parameters: - omega (list,np.ndarray) – Python list or Numpy array containing values of omega as a function of wavenumber \(k\).
- k (np.ndarray, optional) – Python list of Numpy array containing values of k. These must
match the k values stored in the
pyPRISM.core.Domain
or an exception will be raised.
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