OBIsotopeTable Class Reference

Table of atomic isotope masses. More...

#include <openbabel/data.h>

Inheritance diagram for OBIsotopeTable:

List of all members.

Public Member Functions

 OBIsotopeTable (void)
 ~OBIsotopeTable ()
size_t GetSize ()
void ParseLine (const char *)
double GetExactMass (const unsigned int atomicNum, const unsigned int isotope=0)
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

Table of atomic isotope masses.

Constructor & Destructor Documentation

OBIsotopeTable ( void   )
~OBIsotopeTable (  ) [inline]

Member Function Documentation

size_t GetSize (  ) [inline, virtual]
the number of elements in the isotope table

Reimplemented from OBGlobalDataBase.

void ParseLine ( const char *   ) [virtual]

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

Reimplemented from OBGlobalDataBase.

double GetExactMass ( const unsigned int  atomicNum,
const unsigned int  isotope = 0 
the exact masss of the isotope (or by default (i.e. "isotope 0") the most abundant isotope)

Referenced by OBAtom::GetAtomicMass(), OBMol::GetExactMass(), and OBAtom::GetExactMass().

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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