obutil.h File Reference

#include <openbabel/babelconfig.h>
#include <string>
#include <iosfwd>
#include <time.h>
#include <math.h>

Go to the source code of this file.

Classes
class	OBStopwatch
class	OBSqrtTbl
class	triple< T1, T2, T3 >
class	quad< T1, T2, T3, T4 >

Namespaces
	OpenBabel

Macros
#define	M_PI   3.14159265358979323846

Functions
void	rotate_coords (double *, double m[3][3], unsigned)
double	calc_rms (double *r, double *f, unsigned int N)
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	IsNegligible (const double &a, const double &b, const double precision=1e-11)
bool	IsApprox (const double &a, const double &b, const double precision=1e-11)
bool	IsApprox_pos (const double &a, const double &b, const double precision=1e-11)
bool	CanBeSquared (const double &)
bool	SafeOpen (std::ifstream &fs, const char *filename)
bool	SafeOpen (std::ofstream &fs, const char *filename)
String conversion utilities
void	ToUpper (std::string &s)
void	ToUpper (char *cptr)
void	ToLower (std::string &s)
void	ToLower (char *cptr)
void	InvertCase (std::string &, int)
void	InvertCase (char *cptr)
void	CleanAtomType (char *)

Detailed Description

Various utility methods.

Macro Definition Documentation

M_PI

#define M_PI   3.14159265358979323846

Referenced by OBBuilder::CorrectStereoBonds(), CairoPainter::DrawCircle(), OBForceField::VectorOOP(), OBForceField::VectorOOPDerivative(), and OBForceField::VectorTorsionDerivative().