spectrophore.h File Reference

#include <openbabel/babelconfig.h>
#include <vector>

Go to the source code of this file.

Classes
class	OBSpectrophore

Namespaces
	OpenBabel

Macros
#define	MIN(x, y)   (((x) < (y)) ? (x) : (y))
#define	MAX(x, y)   (((x) > (y)) ? (x) : (y))
#define	N_PROPERTIES   4

Detailed Description

Class to compute Spectrophores™.

Author

Hans De Winter

Date

2010-06-30

Version

1

Macro Definition Documentation

MIN

#define MIN	(		x,
			y
	)		(((x) < (y)) ? (x) : (y))

Referenced by OBSpectrophore::_getBox(), and OBSpectrophore::_updateSpectrophore().

MAX

#define MAX	(		x,
			y
	)		(((x) > (y)) ? (x) : (y))

Referenced by OBSpectrophore::_getBox().

N_PROPERTIES

#define N_PROPERTIES   4

Referenced by OBSpectrophore::_getEnergies(), OBSpectrophore::_initiateSpectrophore(), OBSpectrophore::_updateSpectrophore(), and OBSpectrophore::GetSpectrophore().