I added the reflection operator for reflecting/mirroring coordinates along a given (hyper)plane. This is done with the the new tcutility.geometry.Transform.reflect method, 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.
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.