theochem / theochem/Selector

some point view for DirectedSphereExclusion selested number relate to #152

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Since Aug 20, 2024.

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Description

In the DirectedSphereExclusion method, the setected number is related to r(radius). When r is larger, we will get fewer molecules; otherwise we will get more molecules. The function optimize_radius of utils.py is used to optimize r through iteration. ( When selected number is larger, we decrease r; otherwise we can increase r. )

But in the case which we choose 12 points in 3 clusters by using DirectedSphereExclusion, the setected number is sensitive to r which causes the oscillation of selected number. We can see when r > 1.919372827, the selected number = 3; when r $\leq$ 1.919372826, the selected number = 5. ( Which means existing two points which are "close" enough. )


iteration_number 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99
selected_number 2 2 3 3 5 3 3 5 3 5 5 5 5 5 5 3 3 3 5 5 5 5 5 3 3 5 5 3 3 3 3 5 3 3 5 3 5 3 3 3 5 5 5 3 5 5 5 5 3 5 3 5 3 5 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
r 3.573701539 2.680276154 2.233563462 2.010207116 1.898528943 1.954368029 1.926448486 1.912488714 1.9194686 1.915978657 1.917723629 1.918596114 1.919032357 1.919250479 1.919359539 1.91941407 1.919386805 1.919373172 1.919366356 1.919369764 1.919371468 1.91937232 1.919372746 1.919372959 1.919372852 1.919372799 1.919372826 1.919372839 1.919372833 1.919372829 1.919372828 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827 1.919372827

The previous situation (11 points)
image

The present situation (13 points)
image

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