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.


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