Class MolecularVolume


  • public class MolecularVolume
    extends java.lang.Object
    • Method Detail

      • updateCOM

        public void updateCOM()
      • updateAtomIndeces

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

        public java.util.ArrayList<AtomicGaussian> getAtomicGaussians()
      • getPPGaussians

        public java.util.ArrayList<PPGaussian> getPPGaussians()
      • getVolumeGaussians

        public java.util.ArrayList<VolumeGaussian> getVolumeGaussians()
      • getHydrogens

        public java.util.ArrayList<Coordinates> getHydrogens()
      • update

        public void update​(Conformer conf)
      • translateToCOM

        public void translateToCOM​(Coordinates com)
      • getExitVectorGaussians

        public java.util.List<PPGaussian> getExitVectorGaussians()
      • encodeFull

        public java.lang.String encodeFull()
      • encodeCoordsOnly

        public java.lang.String encodeCoordsOnly()