OEAtomMatchResidueID

class OEAtomMatchResidueID

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.

Constructors

OEAtomMatchResidueID() -> OEAtomMatchResidueID

Default constructor that initializes the object with fuzzy regex matches .* for each property.

OEAtomMatchResidueID(res: OEResidue) -> OEAtomMatchResidueID

Constructs an OEAtomMatchResidueID object with the given residue.

Note

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.

GetName

GetName() -> str

By default, it returns .* to match atoms with any residue name.

GetResidueNumber

GetResidueNumber() -> str

By default, it returns .* to match atoms with any residue number.

GetInsertCode

GetInsertCode() -> str

By default, it returns .* to match atoms with any residue insert code.

GetChainID

GetChainID() -> str

By default, it returns .* to match atoms with any residue chain ID.

GetFragmentNumber

GetFragmentNumber() -> str

By default, it returns .* to match atoms with any residue fragment number.

GetAlternateLocation()

GetAlternateLocation() -> str

By default, it returns .* to match atoms with any alternate location code.

SetName

SetName(n: str) -> None

SetResidueNumber

SetResidueNumber(n: str) -> None

See also OEResidue.SetResidueNumber method.

SetInsertCode

SetInsertCode(i: str) -> None

See also OEResidue.SetInsertCode method.

SetChainID

SetChainID(c: str) -> None

SetFragmentNumber

SetFragmentNumber(f: str) -> None

See also OEResidue.SetFragmentNumber method.

SetAlternateLocation

SetAlternateLocation(a: str) -> None

See also OEResidue.SetAlternateLocation method.