obutil.cpp File Reference

#include <openbabel/babelconfig.h>
#include <openbabel/math/matrix3x3.h>
#include <openbabel/mol.h>
#include <openbabel/obutil.h>

Namespaces
namespace	OpenBabel
Defines
#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 *)
Variables
static double	Roots [4]

Detailed Description

Define Documentation