Class ChargeGroup

All Implemented Interfaces:
Serializable, Cloneable, IAtomContainer, ICDKObject, IChemObject, IChemObjectListener

public class ChargeGroup extends AtomContainer
A ChargeGroup (CG) is a numbered collection of atoms in an MDMolecule. A CG is a small set of atoms with total zero or Integer charge.
Author:
ola
See Also:
Source code:
main
Belongs to CDK module:
libiomd
  • Constructor Details

    • 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 Details

    • 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)