Package org.jmol.quantum

Class QMAtom

  • All Implemented Interfaces:
    java.io.Serializable, javajs.api.JSONEncodable
    class QMAtom
extends javajs.util.P3

    • Field Summary

      Fields 
      Modifier and Type Field Description
      (package private) Atom atom  
      (package private) int iMolecule  
      (package private) int index  
      private float[] myX  
      private float[] myX2  
      private float[] myY  
      private float[] myY2  
      private float[] myZ  
      private float[] myZ2  
      (package private) int znuc  

      • Fields inherited from class javajs.util.T3

        x, y, z

    • Constructor Summary

      Constructors 
      Constructor Description
      QMAtom​(int i, javajs.util.T3 xyzAng, Atom atom, float[] X, float[] Y, float[] Z, float[] X2, float[] Y2, float[] Z2, float unitFactor)  

    • Method Summary

      All Methods Instance Methods Concrete Methods 
      Modifier and Type Method Description
      protected void setXYZ​(QuantumCalculation qc, boolean setMinMax)  

      • Methods inherited from class javajs.util.P3

        getUnlikely, new3, newP

      • Methods inherited from class javajs.util.T3

        add, add2, add3, ave, cross, distance, distanceSquared, dot, equals, hashCode, length, lengthSquared, normalize, scale, scaleAdd2, scaleT, set, setA, setT, sub, sub2, toJSON, toString

      • Methods inherited from class java.lang.Object

        clone, finalize, getClass, notify, notifyAll, wait, wait, wait

    • Field Detail

      • myX

        private float[] myX

      • myY

        private float[] myY

      • myZ

        private float[] myZ

      • myX2

        private float[] myX2

      • myY2

        private float[] myY2

      • myZ2

        private float[] myZ2

      • index

        int index

      • znuc

        int znuc

      • iMolecule

        int iMolecule

    • Constructor Detail

      • QMAtom

        QMAtom​(int i,
       javajs.util.T3 xyzAng,
       Atom atom,
       float[] X,
       float[] Y,
       float[] Z,
       float[] X2,
       float[] Y2,
       float[] Z2,
       float unitFactor)
        Parameters:
        i -
        xyzAng -
        atom -
        X -
        Y -
        Z -
        X2 -
        Y2 -
        Z2 -
        unitFactor -