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raise ValueError if input protein has alternative coordinates #15

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keisuke-yanagisawa opened this issue Mar 12, 2023 · 0 comments
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@keisuke-yanagisawa
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It is found that alternative coordinates makes an error of rms command in CppTraj, and thus, the protein positions will not be aligned. It means failure of PMAP also.
I do think the alternative coordinates should NOT accept because the input of MD simulation should be unique and well-prepared. So, raising ValueError is suitable rather than accpting it.

@keisuke-yanagisawa keisuke-yanagisawa changed the title raise ValueError is input protein has alternative coordinates raise ValueError if input protein has alternative coordinates Mar 12, 2023
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