OBBondTyper Class Reference

Assigns bond types for file formats without bond information. More...

#include <openbabel/bondtyper.cpp>

Inheritance diagram for OBBondTyper:

List of all members.

Public Member Functions

 OBBondTyper ()
 ~OBBondTyper ()
void Init ()
void SetReadDirectory (char *dir)
void SetEnvironmentVariable (char *var)
OBBondTyper Database Utilities
void ParseLine (const char *)
size_t GetSize ()
Bond Perception Routines
void AssignFunctionalGroupBonds (OBMol &mol)

Protected Attributes

bool _init
const char * _dataptr
std::string _filename
std::string _dir
std::string _subdir
std::string _envvar

Detailed Description

Assigns bond types for file formats without bond information.

The OBBondTyper class is designed to read in a list of bond typing rules and apply them to molecules. It is called from the OBMol::PerceiveBondOrders() method.

Constructor & Destructor Documentation

OBBondTyper (  )
~OBBondTyper (  )

Member Function Documentation

void ParseLine ( const char *   ) [virtual]

Specified by particular table classes (parses an individual data line)

Reimplemented from OBGlobalDataBase.

size_t GetSize (  ) [inline, virtual]
the size of the database (for error checking)

Reimplemented from OBGlobalDataBase.

void AssignFunctionalGroupBonds ( OBMol mol )

Assign bonds to functional groups based on the bond typer database.

Referenced by OBMol::PerceiveBondOrders().

void Init (  ) [inherited]

Read in the data file, falling back as needed.

void SetReadDirectory ( char *  dir ) [inline, inherited]

Set the directory before calling Init()

void SetEnvironmentVariable ( char *  var ) [inline, inherited]

Set the environment variable to use before calling Init()

Member Data Documentation

bool _init [protected, inherited]

Whether the data been read already.

const char* _dataptr [protected, inherited]

Default data table if file is unreadable.

std::string _filename [protected, inherited]

File to search for.

std::string _dir [protected, inherited]

Data directory for file if _envvar fails.

std::string _subdir [protected, inherited]

Subdirectory (if using environment variable)

std::string _envvar [protected, inherited]

Environment variable to check first.

The documentation for this class was generated from the following files:
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Defines