Open Babel: obutil.h File Reference

Classes | Namespaces | Defines | Functions

# obutil.h File Reference

Various utility methods. More...

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

Go to the source code of this file.

## Classes
class | OBStopwatch
| Stopwatch class used for timing length of execution. More...
class | OBSqrtTbl
| Square Root lookup table - given a distance squared returns distance. More...
class | triple< T1, T2, T3 >
| A 3-element templated, based on the design of the STL pair<> More...
class | quad< T1, T2, T3, T4 >
| A 4-element templated, based on the design of the STL pair<> More...
## Namespaces
namespace | OpenBabel
## Defines
#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.

## Define Documentation

#define M_PI 3.14159265358979323846

Referenced by OBBuilder::CorrectStereoBonds(), OBRotorRules::GetRotorIncrements(), OBForceField::VectorOOP(), OBForceField::VectorOOPDerivative(), and OBForceField::VectorTorsionDerivative().

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