OBTypeTable Class Reference

Atom Type Translation Table. More...

#include <openbabel/data.h>

Inheritance diagram for OBTypeTable:
OBGlobalDataBase

List of all members.

Public Member Functions

 OBTypeTable (void)
 ~OBTypeTable ()
void ParseLine (const char *)
size_t GetSize ()
bool SetFromType (const char *)
bool SetToType (const char *)
bool Translate (char *to, const char *from)
bool Translate (std::string &to, const std::string &from)
std::string Translate (const std::string &from)
std::string GetFromType ()
std::string GetToType ()
void Init ()
void SetReadDirectory (char *dir)
void SetEnvironmentVariable (char *var)

Protected Attributes

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

Detailed Description

Atom Type Translation Table.

Molecular file formats frequently store information about atoms in an atom type field. Some formats store only the element for each atom, while others include hybridization and local environments, such as the Sybyl mol2 atom type field. The OBTypeTable class acts as a translation table to convert atom types between a number of different molecular file formats. The constructor for OBTypeTable automatically reads the text file types.txt. Just as OBElementTable, an instance of OBTypeTable (ttab) is declared external in data.cpp and is referenced as extern OBTypeTable ttab in mol.h. The following code demonstrates how to use the OBTypeTable class to translate the internal representation of atom types in an OBMol Internal to Sybyl Mol2 atom types.

      ttab.SetFromType("INT");
      ttab.SetToType("SYB");
      OBAtom *atom;
      vector<OBAtom*>::iterator i;
      string src,dst;
      for (atom = mol.BeginAtom(i);atom;atom = mol.EndAtom(i))
      {
         src = atom->GetType();
         ttab.Translate(dst,src);
         cout << "atom number " << atom->GetIdx() << "has mol2 type " << dst << endl;
      }

Current atom types include (defined in the top line of the data file types.txt):


Constructor & Destructor Documentation

OBTypeTable ( void   )
~OBTypeTable (  ) [inline]

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]
Returns:
the number of atom types in the translation table

Reimplemented from OBGlobalDataBase.

bool SetFromType ( const char *  from )

Set the initial atom type to be translated.

Referenced by OBAtom::GetType().

bool SetToType ( const char *  to )

Set the destination atom type for translation.

Referenced by OBAtom::GetType().

bool Translate ( char *  to,
const char *  from 
)

Translate atom types.

Translates atom types (to, from), checking for size of destination string and null-terminating as needed

Deprecated:
Because there is no guarantee on the length of an atom type you should consider using std::string instead

Referenced by OBAtom::GetType().

bool Translate ( std::string &  to,
const std::string &  from 
)

Translate atom types

Returns:
whether the translation was successful
std::string Translate ( const std::string &  from )

Translate atom types

Returns:
the translated atom type, or an empty string if not possible
std::string GetFromType (  )
Returns:
the initial atom type to be translated

Referenced by OBAtom::GetType().

std::string GetToType (  )
Returns:
the destination atom type for translation

Referenced by OBAtom::GetType().

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:
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