Class KabschAlignment


  • public class KabschAlignment
    extends java.lang.Object
    described in: DOI 10.1002/jcc.20110 "Using Quaternions to Calculate RMSD"
    Author:
    wahljo1 the first coordinates are rigid, the second coordinate set is rotated
    • Constructor Detail

      • KabschAlignment

        public KabschAlignment​(Coordinates[] coords1,
                               Coordinates[] coords2,
                               int[][] mapping)
      • KabschAlignment

        public KabschAlignment​(Conformer conf1,
                               Conformer conf2)
        first conformer is the reference, second conformer is rotated and translated to minimize the RMSD
        Parameters:
        conf1 -
        conf2 -