Package org.openscience.cdk

Class ConformerContainer

  • All Implemented Interfaces:
    Iterable<IAtomContainer>, Collection<IAtomContainer>, List<IAtomContainer>
    public class ConformerContainer
extends Object
implements List<IAtomContainer>
    A memory-efficient data structure to store conformers for a single molecule. Since all the conformers for a given molecule only differ in their 3D coordinates this data structure stores a single IAtomContainer containing the atom and bond details and a List of 3D coordinate sets, each element being the set of 3D coordinates for a given conformer. The class behaves in many ways as a List<IAtomContainer> object, though a few methods are not implemented. Though it is possible to add conformers by hand, this data structure is probably best used in combination with IteratingMDLConformerReader as 
     IteratingMDLConformerReader reader = new IteratingMDLConformerReader(
          new FileReader(new File(filename)),
          DefaultChemObjectBuilder.getInstance());
 while (reader.hasNext()) {
     ConformerContainer cc = (ConformerContainer) reader.next();
     for (IAtomContainer conformer : cc) {
         // do something with each conformer
     }
 }
    Author:
    Rajarshi Guha
    See Also:
    IteratingMDLConformerReader
    Source code:
    main
    Belongs to CDK module:
    data

    • Constructor Detail

      • ConformerContainer

        public ConformerContainer()

      • ConformerContainer

        public ConformerContainer​(IAtomContainer atomContainer)
        Create a ConformerContainer object from a single molecule object. Using this constructor, the resultant conformer container will contain a single conformer. More conformers can be added using the add(org.openscience.cdk.interfaces.IAtomContainer) method. Note that the constructor will use the title of the input molecule when adding new molecules as conformers. That is, the title of any molecule to be added as a conformer should match the title of the input molecule.
        Parameters:
        atomContainer - The base molecule (or first conformer).

      • ConformerContainer

        public ConformerContainer​(IAtomContainer[] atomContainers)
        Create a ConformerContainer from an array of molecules. This constructor can be used when you have an array of conformers of a given molecule. Note that this constructor will assume that all molecules in the input array will have the same title.
        Parameters:
        atomContainers - The array of conformers

    • Method Detail

      • getTitle

        public String getTitle()
        Get the title of the conformers. Note that all conformers for a given molecule will have the same title.
        Returns:
        The title for the conformers

      • contains

        public boolean contains​(Object o)
        Checks to see whether the specified conformer is currently stored. This method first checks whether the title of the supplied molecule matches the stored title. If not, it returns false. If the title matches it then checks all the coordinates to see whether they match. If all coordinates match it returns true else false.
        Specified by:
        contains in interface Collection<IAtomContainer>
        Specified by:
        contains in interface List<IAtomContainer>
        Parameters:
        o - The IAtomContainer to check for
        Returns:
        true if it is present, false otherwise

      • toArray

        public Object[] toArray()
        Returns the conformers in the form of an array of IAtomContainers. Beware that if you have a large number of conformers you may run out memory during construction of the array since IAtomContainer's are not light weight objects!
        Specified by:
        toArray in interface Collection<IAtomContainer>
        Specified by:
        toArray in interface List<IAtomContainer>
        Returns:
        The conformers as an array of individual IAtomContainers.

      • add

        public boolean add​(IAtomContainer atomContainer)
        Add a conformer to the end of the list. This method allows you to add a IAtomContainer object as another conformer. Before adding it ensures that the title of specific object matches the stored title for these conformers. It will also check that the number of atoms in the specified molecule match the number of atoms in the current set of conformers. This method will not check for duplicate conformers.
        Specified by:
        add in interface Collection<IAtomContainer>
        Specified by:
        add in interface List<IAtomContainer>
        Parameters:
        atomContainer - The new conformer to add.
        Returns:
        true

      • remove

        public boolean remove​(Object o)
        Remove the specified conformer.
        Specified by:
        remove in interface Collection<IAtomContainer>
        Specified by:
        remove in interface List<IAtomContainer>
        Parameters:
        o - The conformer to remove (should be castable to IAtomContainer)
        Returns:
        true if the specified conformer was present and removed, false if not found

      • get

        public IAtomContainer get​(int i)
        Get the conformer at a specified position.
        Specified by:
        get in interface List<IAtomContainer>
        Parameters:
        i - The position of the requested conformer
        Returns:
        The conformer

      • remove

        public IAtomContainer remove​(int i)
        Removes the conformer at the specified position.
        Specified by:
        remove in interface List<IAtomContainer>
        Parameters:
        i - The position in the list to remove
        Returns:
        The conformer that was at the specified position

      • indexOf

        public int indexOf​(Object o)
        Returns the lowest index at which the specific IAtomContainer appears in the list or -1 if is not found. A given IAtomContainer will occur in the list if the title matches the stored title for the conformers in this container and if the coordinates for each atom in the specified molecule are equal to the coordinates of the corresponding atoms in a conformer.
        Specified by:
        indexOf in interface List<IAtomContainer>
        Parameters:
        o - The IAtomContainer whose presence is being tested
        Returns:
        The index where o was found

      • lastIndexOf

        public int lastIndexOf​(Object o)
        Returns the highest index at which the specific IAtomContainer appears in the list or -1 if is not found. A given IAtomContainer will occur in the list if the title matches the stored title for the conformers in this container and if the coordinates for each atom in the specified molecule are equal to the coordinates of the corresponding atoms in a conformer.
        Specified by:
        lastIndexOf in interface List<IAtomContainer>
        Parameters:
        o - The IAtomContainer whose presence is being tested
        Returns:
        The index where o was found