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Fix bug in NeighborList and related test #558

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Luckick commented Apr 9, 2019

Previously not all atoms are put into neighbor list, this will cause some points that are actually covered by atoms not get deleted, which cause the accessible surface points not accurate.
Now this issue gets fixed.

Luckick added some commits Jan 14, 2019

Add a method for Numerical Surface: Can get both coordinates and atom…
… type

getAllPointswithAtomType(): Will return an ArrayList, where each
element will include both Coordinates and Atom Type by
Atom.getAtomicNumber().
revise the neighbor list
fix error
1st commit to patch_luckick branch
This branch is used to pull request to cdk/cdk
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johnmay commented Apr 9, 2019

Ideally best if you can isolate patches, this is easiest but doing the changes on separate branches.

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johnmay commented Apr 9, 2019

I've fixed the neighbour list in #559

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johnmay commented Apr 11, 2019

Replaced with #559

@johnmay johnmay closed this Apr 11, 2019

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Luckick commented Apr 11, 2019

Thank you!

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