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Optimize coordinate transforms #667

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uppittu11 opened this issue Jan 22, 2020 · 0 comments
Open

Optimize coordinate transforms #667

uppittu11 opened this issue Jan 22, 2020 · 0 comments

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@uppittu11
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Describe the behavior you would like added to mBuild
It seems that the coordinate transforms module can be made a little faster by using vectorization and eliminating unnecessary calculations. This becomes more important when dealing with large compounds.

Describe the solution you'd like

  1. remove the unnecessary Tinv calculation

    self.Tinv = inv(T)

  2. vectorize the creation of transform matrices

  3. parallelize the application of coordinate transforms for large objects

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