Registered Member
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Dear All,
It is great that Eigen now supports Umeyama transformation, which is especially useful in molecular simulations and analysis. However there is a problem. In real life Umeyama transform is typically used to fit two molecules together, which means that the positions of their atoms must be mass-weighted. As far as I can see Umeyama in Eigen does not support any weighting. This makes it very limited in real life usage. Am I missing something? Consider this a feature request if weighting is really not supported. Regards, Semen |
Registered Member
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If you don't want this feature request to get forgotten, please file it in bugzilla. I suggest CC'ing Hauke, who wrote the existing Umeyama implementation.
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