Added the reflection operator and RMSD calculations including reflection #265
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YHordijk
added
enhancement
SiebeLeDe
approved these changes
Jun 20, 2024
YHordijk
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263-add-reflection-operator-and-rmsd-calculation-with-reflection
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I added the reflection operator for reflecting/mirroring coordinates along a given (hyper)plane. This is done with the the new
tcutility.geometry.Transform.reflectmethod, which takes the normal vector of the (hyper)plane as input.I also changed the RMSD calculation to optionally also calculate the RMSD of the mirrored coordinates. This is useful in some cases where a molecule gets mirrored during optimization.