Class ChargeGroup

    • Constructor Detail

      • ChargeGroup

        public ChargeGroup()
        Empty constructor.
      • ChargeGroup

        public ChargeGroup​(IAtomContainer container,
                           int number,
                           MDMolecule parentMolecule)
        Constructor to create a ChargeGroup based on an AC, a number, and a MDMolecule.
    • Method Detail

      • getNumber

        public int getNumber()
      • setNumber

        public void setNumber​(int number)
      • getParentMolecule

        public MDMolecule getParentMolecule()
      • setParentMolecule

        public void setParentMolecule​(MDMolecule parentMolecule)
      • getSwitchingAtom

        public IAtom getSwitchingAtom()
      • setSwitchingAtom

        public void setSwitchingAtom​(IAtom switchingAtom)