24 lines
676 B
Python
24 lines
676 B
Python
# coding: utf-8
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import unittest
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import numpy
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import delaunay.core as delc
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from ase import Atoms
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def Define_Domain(set,ncover,ratio) :
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#defines the sphere englobing the molecule, such as we will have at least ncover empty spheres around the molecule,
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#and this empty sphere have a size around ratio x {global size of muffin tin atom size}
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def Distance(A,B)
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#calculate distance between A and B
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try :
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assert len(A) == len(B)
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d=0
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for l in range(0,len(A))
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d+=(B[l]-A[l])**2
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d=sqrt(d)
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except AssertionError :
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print("Error : distance calculated from two points in different spaces")
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