Class Gaussian3D

    • Field Detail

      • atomId

        protected int atomId
      • atomicNo

        protected int atomicNo
      • coeff

        protected double coeff
      • alpha

        protected double alpha
      • volume

        protected double volume
      • weight

        protected double weight
    • Constructor Detail

      • Gaussian3D

        public Gaussian3D​(int atomId,
                          int atomicNo,
                          Coordinates center,
                          double weight)
      • Gaussian3D

        public Gaussian3D​(Gaussian3D original)
      • Gaussian3D

        public Gaussian3D()
    • Method Detail

      • calculateHeight

        public abstract double calculateHeight()
      • calculateWidth

        public abstract double calculateWidth()
      • calculateVolume

        public double calculateVolume()
      • getHeight

        public double getHeight()
      • setHeight

        public void setHeight​(double height)
      • getWidth

        public double getWidth()
      • getVolume

        public double getVolume()
      • setCenter

        public void setCenter​(Coordinates center)
      • getAtomicNo

        public int getAtomicNo()
      • setAtomicNo

        public void setAtomicNo​(int atomicNo)
      • getAtomId

        public int getAtomId()
      • setAtomId

        public void setAtomId​(int atomId)
      • getWeight

        public double getWeight()
      • setWeight

        public void setWeight​(double weight)
      • getVolumeOverlap

        public final double getVolumeOverlap​(Gaussian3D g2,
                                             Coordinates c2,
                                             double distCutoff)
      • getVolumeOverlap

        public final double getVolumeOverlap​(Gaussian3D g2)
      • getVolumeOverlap

        public final double getVolumeOverlap​(Gaussian3D g2,
                                             double distCutoff)
      • updateCoordinates

        public void updateCoordinates​(Coordinates[] coords)
      • updateAtomIndeces

        public void updateAtomIndeces​(int[] map)
      • encode

        public abstract java.lang.String encode()