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Raise Legible Error if Positions are not good #244

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fgrunewald opened this issue Jul 24, 2022 · 0 comments · Fixed by #321
Closed

Raise Legible Error if Positions are not good #244

fgrunewald opened this issue Jul 24, 2022 · 0 comments · Fixed by #321
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enhancement New feature or request

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@fgrunewald
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Polyply requires all positions to be in positive coordinate space and also to be wrapped inside the pbc box at the beginning. If this is not the case the script KDtree dies at the beginning or later. Thus it should be checked upon creation of the NBMatrix object if the coordinates are legit. This also affects meta-mol coordinates when they are directly provided.

@fgrunewald fgrunewald added the enhancement New feature or request label Jul 24, 2022
@fgrunewald fgrunewald linked a pull request May 27, 2023 that will close this issue
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