I have a question regarding how to delete a not-unique pair in a combination array. for example, I have an array that have
array =
[[x,y],[z,x]]
[[a,b],[c,d]]
[[z,x],[x,y]]
here, the desired outcome is
array =
[[x,y],[z,x]]
[[a,b],[c,d]]
([[z,x],[x,y]] is deleted because the elements are the same as [[x,y],[z,x]] )
I am attaching a part of my code. Please help! thank you
import numpy as np
filename = example.xyz
xyz_file = np.genfromtxt(fname=filename,skip_header=2,dtype='unicode')
xyz = open(filename)
atom_quantity = int(xyz.readline())
atom_coordinates = (xyz_file[:,1:])
atom_coordinates = atom_coordinates.astype(float)
print("The xyz coordinate of the each atom:",atom_coordinates)
import itertools as it
# the Total number of the iteration = 2 pair combination
# change coordinate data into array
array = np.array(atom_coordinates)
# apply combination for all atoms on data
combinations = it.product(array,array)
for combination in combinations:
### Delete the duplicate combination
array_comb = np.array(combination)
print(array_comb)
output so far (print array_comb)
x[[-0.365742 -1.434236 1.086713]
[-0.365742 -1.434236 1.086713]]
[[-0.365742 -1.434236 1.086713]
[ 1.758085 -2.733505 -0.455397]]
[[-0.365742 -1.434236 1.086713]
[-2.77726 0.865973 -0.978809]]
[[-0.365742 -1.434236 1.086713]
[-0.850929 0.805368 -1.050607]]
[[-0.365742 -1.434236 1.086713]
[ 0.469728 -1.262455 1.770134]]....
