Interface ResidueCollection

    • Method Detail

      • residues

        List<PdbResidue> residues()
        Returns:
        The list of residues.
      • withoutAlternateLocations

        default ResidueCollection withoutAlternateLocations()
        Creates a new instance of this class in which atoms with alternate locations are present only once.
        Returns:
        A copy of the current instance, but without alternate locations in atoms.
      • findBondLengthViolations

        default List<String> findBondLengthViolations()
        Analyzes atomic bond lenths to find violations (too long or too short) and generates a report in a form of a list of validation messages.
        Returns:
        A list of error messages.
      • hasResidue

        default boolean hasResidue​(ChainNumberICode query)
        Checks if a given (chain, number, icode) is present in this collection of residues.
        Parameters:
        query - A residue identifier.
        Returns:
        True if a given residue is part of this collection.
      • findResidue

        default PdbResidue findResidue​(ChainNumberICode query)
        Finds a residue by a triplet (chain, number, icode).
        Parameters:
        query - A residue identifier.
        Returns:
        The residue found in this collection of residues.
      • indexOf

        default int indexOf​(ChainNumberICode query)
        Finds a residue by a triplet (chain, number, icode).
        Parameters:
        query - A residue identifier.
        Returns:
        The index of a residue found in this collection of residues.
      • sequence

        default String sequence()
        Generates a sequence out of this residue collection.
        Returns:
        A sequence of one-letter-codes e.g. ACGGGG.
      • filteredAtoms

        default List<PdbAtomLine> filteredAtoms​(MoleculeType moleculeType)
        Filters atoms in this residue collection.
        Parameters:
        moleculeType - Type of molecule to leave in the result.
        Returns:
        A list of atoms of a given type.
      • toPdb

        default String toPdb()
        Generates a list of ATOM lines in PDB format from this instance.
        Returns:
        A representation of this residue collection in PDB format.
      • toCif

        default String toCif()
        Generates a list of ATOM lines in mmCIF format from this instance.
        Returns:
        A representation of this residue collection in mmCIF format.