spectrophore.h File Reference

Class to compute Spectrophores™. More...

#include <set>
#include <openbabel/mol.h>

Go to the source code of this file.

Classes
class	OBSpectrophore
	Class to compute Spectrophores™. More...
Namespaces
namespace	OpenBabel
Defines
#define	MIN(x, y)   (((x) < (y)) ? (x) : (y))
#define	MAX(x, y)   (((x) > (y)) ? (x) : (y))
#define	N_PROPERTIES   4

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Detailed Description

Class to compute Spectrophores™.

Author:

Hans De Winter

Date:

2010-06-30

Version:

1

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Define Documentation

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

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

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

Referenced by OBSpectrophore::_getBox().

#define N_PROPERTIES   4

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