The OEAtomMatchResidueID class stores residue properties, such as residue name, residue number, insertion code, chain ID, fragment number, and alternate location. It is used to construct an OEAtomMatchResidue predicate that provides a convenient way to iterate over atoms with specific residue information.
Default constructor that initializes the object with fuzzy regex matches .* for each property.
Constructs an OEAtomMatchResidueID object with the given residue.
There is a difference between using an OEResidue object retrieved from an existing atom, and a default constructed OEResidue object where the user has set a few variables. This is because the default constucted OEResidue object sets the residue name to UNL, residue number to 1, fragment number to 0, chainID, insert code, and alternate location to blank characters `` . Because of these defaults, when constructing from an OEResidue object, we convert fragment number ``0, to a fuzzy regex match .*, since it will be 1 or higher if it was read from a PDB file. In the same manner a blank `` `` character for the chainID is converted into a fuzzy regex match. However, since a blank character is allowed and the most common for an insertCode and alternate location, these are kept as is and not converted.
std::string GetName() const
By default, it returns .* to match atoms with any residue name.
std::string GetResidueNumber() const
By default, it returns .* to match atoms with any residue number.
std::string GetInsertCode() const
By default, it returns .* to match atoms with any residue insert code.
std::string GetChainID() const
By default, it returns .* to match atoms with any residue chain ID.
std::string GetFragmentNumber() const
By default, it returns .* to match atoms with any residue fragment number.
std::string GetAlternateLocation() const
By default, it returns .* to match atoms with any alternate location code.
void SetResidueNumber(const std::string& n)
See also OEResidue.SetResidueNumber method.
void SetFragmentNumber(const std::string& f)
See also OEResidue.SetFragmentNumber method.