Class SmilesMeasure


  • public class SmilesMeasure
    extends Object
    • Field Detail

      • nPoints

        int nPoints
      • type

        int type
      • index

        int index
      • isNot

        boolean isNot
      • indices

        private int[] indices
      • minmax

        private final float[] minmax
      • points

        private final javajs.util.P3[] points
    • Constructor Detail

      • SmilesMeasure

        SmilesMeasure​(SmilesSearch search,
                      int index,
                      int type,
                      boolean isNot,
                      float[] minmax)
    • Method Detail

      • addPoint

        boolean addPoint​(int index)
      • check

        boolean check()
      • setTorsionData

        public static float setTorsionData​(javajs.util.T3 pt1a,
                                           javajs.util.T3 pt1,
                                           javajs.util.T3 pt2,
                                           javajs.util.T3 pt2a,
                                           VTemp v,
                                           boolean withDihedral)
        calculate temporary points
        Parameters:
        pt1a -
        pt1 -
        pt2 -
        pt2a -
        v -
        withDihedral -
        Returns:
        dihedral or 0