Interface PdbResidue

    • Method Detail

      • standardResidueName

        String standardResidueName()
        Returns:
        The usual name of the residue. For example, a pseudouridine will be seen as uracil here.
      • modifiedResidueName

        String modifiedResidueName()
        Returns:
        The name of the residue as read from PDB or mmCIF file.
      • toPdb

        default String toPdb()
        Returns:
        A text representation of this residue in PDB format.
      • toCif

        default String toCif()
        Returns:
        A text representation of this residue in mmCIF format.
      • isMissing

        default boolean isMissing()
        Returns:
        True if the list of atoms is empty.
      • residueInformationProvider

        default ResidueInformationProvider residueInformationProvider()
        Detects the type of residue by its name and atom content.
        Returns:
        An instance with details about what this reside represents.
      • oneLetterName

        default char oneLetterName()
        Returns:
        A one letter name which is lowercase for modified residues and uppercase otherwise.
      • residueNumber

        default int residueNumber()
        Specified by:
        residueNumber in interface ChainNumberICode
        Returns:
        The number of a residue in the chain.
      • insertionCode

        default String insertionCode()
        Specified by:
        insertionCode in interface ChainNumberICode
        Returns:
        Optional insertion code, used in some PDB and mmCIF files to represent "inserted" residues while maintaining the original numbering.
      • findAtom

        default PdbAtomLine findAtom​(AtomName atomName)
        Finds an atom of a given name.
        Parameters:
        atomName - An atom name.
        Returns:
        An instance of atom (with coordinates) of the given type.
      • nucleobasePlane

        default org.apache.commons.math3.geometry.euclidean.threed.Plane nucleobasePlane()
        Calculates the plane equation of the nucleobase in this residue. This method works only for nucleotides and will throw an IllegalArgumentException for amino acids. The plane for purines (A or G) is based on N9, C2 and C6 atoms. The plane for pyrimidines (C, U or T) is based on N1, N3 and C5 atoms.
        Returns:
        The plane of the nucleobase.
      • namedResidueIdentifier

        default PdbNamedResidueIdentifier namedResidueIdentifier()
        Returns:
        The instance of named identifier.
      • atomNames

        default Set<AtomName> atomNames()
        Returns:
        The set of all atom names available in this residue.
      • hasAtom

        default boolean hasAtom​(AtomName atomName)
        Checks whether this residue has atom of the given name.
        Parameters:
        atomName - The atom name.
        Returns:
        True if this residue has an atom of the given name.
      • hasAnyHydrogen

        default boolean hasAnyHydrogen()
        Returns:
        True if there is any hydrogen atom available in this residue.
      • hasAllHeavyAtoms

        default boolean hasAllHeavyAtoms()
        Compares the set of actual atoms in this residue with the set of expected atoms derived from the detected type of residue.
        Returns:
        True if all expected heavy atoms (non-hydrogen) for this residue type are present in this residue.
      • isModified

        default boolean isModified()
        Returns:
        True if the standard and modified residue names differ or if there are some atoms in the residue, but they do not match the expected set of atoms.