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]

Returns:

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
	)

Returns:

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:

• data.h
• data.cpp