More complex rotations / transformations

[ghutchis]

It would be useful to add more kinds of rotations / transformations: https://github.com/smparker/orient-molecule

Perhaps this could initially be a good Python plugin script...

• rotations
  • about a cartesian axis
  • about a user defined vector
  • about the vector defined by a pair of atoms
  • about normal of best fit plane for set of atoms
  • reflections
  • across a cartesian plane
  • across a plane defined by arbitrary normal vector
  • across a bond (bond vector defines normal)
  • across a plane defined by a set of atoms
  • compound transformations:
  • orient:
    • translate center of mass to origin
    • principle axes along cartesian axes
  • align: given three atoms
    • translate midpoint of atoms 1 and 2 to origin
    • rotate so atoms 1 and 2 lie along x axis, and all three atoms define xy plane
  • best fit plane: given more than three atoms
    • translate so centroid of selected atoms is at origin
    • rotate so atoms are in the xy plane and atoms 1 and 2 define x direction

[ghutchis]

Adding discussion: https://discuss.avogadro.cc/t/more-rotations-transformations/

[DHRUVJ2003]

Hello , I just came across this issue. I have already created plugin for rotating about normal of best fit plane for set of atoms and reflecting across a best fit plane defined by a set of atoms. Would you please check them here , If they are apt, I can get on with the above list......perhaps that won't take much time ..... Thanks

[DHRUVJ2003]

Also, do let me know how should I send it to avogadro, like different prs for different transformations?

[avo-bot]

This issue has been mentioned on Avogadro Discussion. There might be relevant details there:

https://discuss.avogadro.cc/t/research-cheminformatics-or-statistics-to-enhance-functionality-of-avogadro/5153/15