#include <openbabel/babelconfig.h>
#include <openbabel/math/matrix3x3.h>
#include <openbabel/mol.h>
#include <openbabel/atom.h>
#include <openbabel/obiter.h>
#include <openbabel/obutil.h>
#include <openbabel/internalcoord.h>
#include <cstring>

Namespaces
	OpenBabel

Macros
#define	ApproxZero 1E-7

#define	IsZero(x) ((double)fabs(x)<ApproxZero)

#define	PI 3.14159265358979323846226433

#define	OneThird (1.0/3.0)

#define	FourThirdsPI (4.0*PI/3.0)

#define	TwoThirdsPI (2.0*PI/3.0)

#define	MAX_SWEEPS 50

Functions
void	ThrowError (char *str)

void	ThrowError (std::string &str)

bool	OBCompareInt (const int &a, const int &b)

bool	OBCompareUnsigned (const unsigned int &a, const unsigned int &b)

bool	IsNear (const double &a, const double &b, const double epsilon)

bool	IsNearZero (const double &a, const double epsilon)

bool	IsNan (const double &a)

bool	CanBeSquared (const double &)

std::string	NewExtension (string &src, char *ext)

vector3	center_coords (double *c, unsigned int size)

void	rotate_coords (double *c, double m[3][3], unsigned int size)

double	calc_rms (double r, double f, unsigned int N)

void	SetRotorToAngle (double *c, vector< int > &tor, double ang, vector< int > &atoms)

bool	SafeOpen (std::ifstream &fs, const char *filename)

bool	SafeOpen (std::ofstream &fs, const char *filename)

bool	SafeOpen (std::ifstream &fs, const string &filename)

bool	SafeOpen (std::ofstream &fs, const string &filename)

void	InvertCase (std::string &s, unsigned int start)

void	InternalToCartesian (std::vector< OBInternalCoord *> &, OBMol &)

void	CartesianToInternal (std::vector< OBInternalCoord *> &, OBMol &)

void	qtrfit (double r, double f, int size, double u[3][3])

int	SolveLinear (double A, double B)

int	SolveQuadratic (double A, double B, double C)

double	CubeRoot (double X)

int	SolveCubic (double A, double B, double C, double D)

void	ob_make_rmat (double mat[3][3], double rmat[9])

static int	get_roots_3_3 (double mat[3][3], double roots[3])

double	superimpose (double , double , int)

void	get_rmat (double , double , double *, int)

String conversion utilities
void	ToUpper (std::string &s)

void	ToUpper (char *cptr)

void	ToLower (std::string &s)

void	ToLower (char *cptr)

void	InvertCase (char *cptr)

void	CleanAtomType (char *)