Package org.jmol.smiles

Class SmilesMeasure

  • public class SmilesMeasure
extends java.lang.Object

    • Field Summary

      Fields 
      Modifier and Type Field Description
      (package private) int index  
      private int[] indices  
      (package private) boolean isNot  
      private float[] minmax  
      (package private) int nPoints  
      private javajs.util.P3[] points  
      private static float radiansPerDegree  
      (package private) SmilesSearch search  
      (package private) int type  
      (package private) static java.lang.String TYPES  

    • Constructor Summary

      Constructors 
      Constructor Description
      SmilesMeasure​(SmilesSearch search, int index, int type, boolean isNot, float[] minmax)  

    • Method Summary

      All Methods Static Methods Instance Methods Concrete Methods 
      Modifier and Type Method Description
      (package private) boolean addPoint​(int index)  
      (package private) boolean check()  
      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
      java.lang.String toString()  

      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, wait, wait, wait

    • 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

      • toString

        public java.lang.String toString()
        Overrides:
        toString in class java.lang.Object