generic.cpp File Reference

#include <openbabel/babelconfig.h>
#include <string>
#include <set>
#include <openbabel/mol.h>
#include <openbabel/atom.h>
#include <openbabel/bond.h>
#include <openbabel/ring.h>
#include <openbabel/obiter.h>
#include <openbabel/generic.h>
#include <openbabel/math/matrix3x3.h>
#include <openbabel/elements.h>
#include <openbabel/alias.h>

Namespaces
	OpenBabel

Macros
#define	LIMIT   0.999999
#define	EPSILON   1.0e-6
#define	OBUNITCELL_CALL_CONST_OVERLOAD(_type, _name)
#define	OBUNITCELL_CALL_CONST_OVERLOAD_ARG(_type, _name, _argsig)

Functions
bool	areDuplicateAtoms (vector3 v1, vector3 v2)
	OBUNITCELL_CALL_CONST_OVERLOAD (double, GetA)
	OBUNITCELL_CALL_CONST_OVERLOAD (double, GetB)
	OBUNITCELL_CALL_CONST_OVERLOAD (double, GetC)
	OBUNITCELL_CALL_CONST_OVERLOAD (double, GetAlpha)
	OBUNITCELL_CALL_CONST_OVERLOAD (double, GetBeta)
	OBUNITCELL_CALL_CONST_OVERLOAD (double, GetGamma)
	OBUNITCELL_CALL_CONST_OVERLOAD (vector3, GetOffset)
	OBUNITCELL_CALL_CONST_OVERLOAD_ARG (OBUnitCell::LatticeType, GetLatticeType, int)
	OBUNITCELL_CALL_CONST_OVERLOAD (OBUnitCell::LatticeType, GetLatticeType)
	OBUNITCELL_CALL_CONST_OVERLOAD (std::vector< vector3 >, GetCellVectors)
	OBUNITCELL_CALL_CONST_OVERLOAD (matrix3x3, GetCellMatrix)
	OBUNITCELL_CALL_CONST_OVERLOAD (matrix3x3, GetOrthoMatrix)
	OBUNITCELL_CALL_CONST_OVERLOAD (matrix3x3, GetOrientationMatrix)
	OBUNITCELL_CALL_CONST_OVERLOAD (matrix3x3, GetFractionalMatrix)
	OBUNITCELL_CALL_CONST_OVERLOAD_ARG (vector3, FractionalToCartesian, vector3)
	OBUNITCELL_CALL_CONST_OVERLOAD_ARG (vector3, CartesianToFractional, vector3)
	OBUNITCELL_CALL_CONST_OVERLOAD_ARG (vector3, WrapCartesianCoordinate, vector3)
	OBUNITCELL_CALL_CONST_OVERLOAD_ARG (vector3, WrapFractionalCoordinate, vector3)
	OBUNITCELL_CALL_CONST_OVERLOAD_ARG (int, GetSpaceGroupNumber, std::string)
	OBUNITCELL_CALL_CONST_OVERLOAD (double, GetCellVolume)

Detailed Description

Handle OBGenericData classes. Custom data for atoms, bonds, etc.

Macro Definition Documentation

LIMIT

#define LIMIT   0.999999

Referenced by OBUnitCell::WrapFractionalCoordinate().

EPSILON

#define EPSILON   1.0e-6

Referenced by OBUnitCell::WrapFractionalCoordinate().

OBUNITCELL_CALL_CONST_OVERLOAD

#define OBUNITCELL_CALL_CONST_OVERLOAD	(		_type,
			_name
	)

Value:

_type OBUnitCell::_name() \
  { \
    return const_cast<const OBUnitCell*>(this)->_name(); \
  }

Todo:

Remove nonconst overloads in OBUnitCell on next version bump.

OBUNITCELL_CALL_CONST_OVERLOAD_ARG

#define OBUNITCELL_CALL_CONST_OVERLOAD_ARG	(		_type,
			_name,
			_argsig
	)

Value:

_type OBUnitCell::_name( _argsig arg1 ) \
  { \
    return const_cast<const OBUnitCell*>(this)->_name(arg1); \
  }