Interface IAtomContainerSet

All Superinterfaces:
Cloneable, ICDKObject, IChemObject
All Known Subinterfaces:
IRingSet, ISubstance
All Known Implementing Classes:
AtomContainerSet, AtomContainerSet, DebugAtomContainerSet, DebugRingSet, DebugSubstance, RingSet, RingSet, Substance, Substance

public interface IAtomContainerSet extends IChemObject
A set of AtomContainers.
Author:
egonw
Source code:
main
Belongs to CDK module:
interfaces
  • Method Details

    • addAtomContainer

      void addAtomContainer(IAtomContainer atomContainer)
      Adds an atomContainer to this container.
      Parameters:
      atomContainer - The atomContainer to be added to this container
    • removeAtomContainer

      void removeAtomContainer(IAtomContainer atomContainer)
      Removes an AtomContainer from this container.
      Parameters:
      atomContainer - The atomContainer to be removed from this container
    • removeAllAtomContainers

      void removeAllAtomContainers()
      Removes all AtomContainer from this container.
    • removeAtomContainer

      void removeAtomContainer(int pos)
      Removes an AtomContainer from this container.
      Parameters:
      pos - The position of the AtomContainer to be removed from this container
    • replaceAtomContainer

      void replaceAtomContainer(int position, IAtomContainer container)
      Replace the AtomContainer at a specific position (array has to be large enough).
      Parameters:
      position - position in array for AtomContainer
      container - the replacement AtomContainer
    • setMultiplier

      boolean setMultiplier(IAtomContainer container, Double multiplier)
      Sets the coefficient of a AtomContainer to a given value.
      Parameters:
      container - The AtomContainer for which the multiplier is set
      multiplier - The new multiplier for the AtomContatiner
      Returns:
      true if multiplier has been set
      See Also:
    • setMultiplier

      void setMultiplier(int position, Double multiplier)
      Sets the coefficient of a AtomContainer to a given value.
      Parameters:
      position - The position of the AtomContainer for which the multiplier is set in [0,..]
      multiplier - The new multiplier for the AtomContatiner at position
      See Also:
    • getMultipliers

      Double[] getMultipliers()
      Returns an array of double with the stoichiometric coefficients of the products.
      Returns:
      The multipliers for the AtomContainer's in this set
      See Also:
    • setMultipliers

      boolean setMultipliers(Double[] newMultipliers)
      Sets the multipliers of the AtomContainers.
      Parameters:
      newMultipliers - The new multipliers for the AtomContainers in this set
      Returns:
      true if multipliers have been set.
      See Also:
    • addAtomContainer

      void addAtomContainer(IAtomContainer atomContainer, double multiplier)
      Adds an atomContainer to this container with the given multiplier.
      Parameters:
      atomContainer - The atomContainer to be added to this container
      multiplier - The multiplier of this atomContainer
    • add

      void add(IAtomContainerSet atomContainerSet)
      Adds all atomContainers in the AtomContainerSet to this container.
      Parameters:
      atomContainerSet - The AtomContainerSet
    • atomContainers

      Iterable<IAtomContainer> atomContainers()
      Get an Iterable for this AtomContainerSet.
      Returns:
      A new Iterable for this AtomContainerSet.
    • getAtomContainer

      IAtomContainer getAtomContainer(int number)
      Returns the AtomContainer at position number in the container.
      Parameters:
      number - The position of the AtomContainer to be returned.
      Returns:
      The AtomContainer at position number .
    • getMultiplier

      Double getMultiplier(int number)
      Returns the multiplier for the AtomContainer at position number in the container.
      Parameters:
      number - The position of the multiplier of the AtomContainer to be returned.
      Returns:
      The multiplier for the AtomContainer at position number .
      See Also:
    • getMultiplier

      Double getMultiplier(IAtomContainer container)
      Returns the multiplier of the given AtomContainer.
      Parameters:
      container - The AtomContainer for which the multiplier is given
      Returns:
      -1, if the given molecule is not a container in this set
      See Also:
    • getAtomContainerCount

      int getAtomContainerCount()
      Returns the number of AtomContainers in this Container.
      Returns:
      The number of AtomContainers in this Container
    • sortAtomContainers

      void sortAtomContainers(Comparator<IAtomContainer> comparator)
      Sort the AtomContainers using a provided Comparator.
      Parameters:
      comparator - defines the sorting method
    • isEmpty

      boolean isEmpty()
      Returns true if this IAtomContainerSet is empty.
      Returns:
      a boolean indicating if this ring set no atom containers