OEResidueCategoryData

class OEResidueCategoryData

This class represents a container for a collection of residue name lists, each list associated with a category in the OEResidueDatabaseCategory namespace. These lists define various types of components found in a macromolecular complex. The main use of these lists is to identify molecules that are not ligands, so that ligands may be recognized more easily.

The OEMolComplexCategorizer class makes use of a OEResidueCategoryData object. The following OEMolComplexCategorizer methods get or set an OEResidueCategoryData:

GetResidueCategoryData SetResidueCategoryData

Constructors

OEResidueCategoryData()
OEResidueCategoryData(const OEResidueCategoryData &rhs)

Constructor and copy constructor.

operator=

OEResidueCategoryData &operator=(const OEResidueCategoryData &rhs)

Assignment operator.

AddToDB

bool AddToDB(const unsigned category, const std::string &resName)
bool AddToDB(const unsigned category, const std::vector<std::string> &list)

Add an entry to the list associated with the specified category.

Note

The overload that takes a std::vector parameter is only available in C++.

ClearDBCategory

bool ClearDBCategory(const unsigned category)

Remove all entries in the list associated with the specified category.

RemoveFromDB

bool RemoveFromDB(const unsigned category, const std::string &resName)
bool RemoveFromDB(const unsigned category, const std::vector<std::string> &list)

Remove an entry from the list associated with the specified category.

Note

The overload that takes a std::vector parameter is only available in C++.

FoundInDB

bool FoundInDB(const unsigned category, const std::string &resName) const

Is the specified residue name found in the list associated with the specified category.

AllInDB

bool AllInDB(const unsigned category, const std::vector<std::string>& resNames) const

Are all the specified residue names found in the list associated with the specified category.

GetEntries

OESystem::OEIterBase<const std::string> *GetEntries(const unsigned category) const

Return an iterator of all the entries in the list associated with the specified category.

Size

unsigned Size(const unsigned category) const

Return the size of the list associated with the specified category.