src

obutil.h File Reference

Various utility methods. More...

#include "babelconfig.h"
#include <iostream>
#include <sys/time.h>
#include <time.h>
#include <string>

Go to the source code of this file.

Namespaces

namespace  OpenBabel

Classes

class  OBStopwatch
 Stopwatch class used for timing length of execution. More...
class  OBSqrtTbl
 sqrt lookup table - given a distance squared returns distance More...
struct  DoubleType
 Used for internal random number generation OBRandom (unless the system random generaor is used). More...
class  OBRandom
 Random number generator. More...
struct  triple
 A 3-element templated, based on the design of the STL pair<>. More...
struct  quad
 A 4-element templated, based on the design of the STL pair<>. More...

Functions

void DoubleMultiply (unsigned int, unsigned int, DoubleType *)
void DoubleAdd (DoubleType *, unsigned int)
unsigned int DoubleModulus (DoubleType *, unsigned int)
void rotate_coords (double *, double m[3][3], int)
double calc_rms (double *r, double *f, unsigned int N)
 Calculate the RMS deviation between the first N coordinates of *r and *f.
bool OBCompareInt (const int &, const int &)
 Comparison -- returns true if first parameter less than second.
bool OBCompareUnsigned (const unsigned int &, const unsigned int &)
 Comparison -- returns true if first parameter less than second.
bool IsNear (const double &, const double &, const double epsilon=2e-6)
 Safe comparison for floats/doubles: true if a and b are closer than epsilon.
bool IsNearZero (const double &, const double epsilon=2e-6)
 Safe comparison for floats/doubles: true if a is less than epsilon.
String conversion utilities
void ToUpper (std::string &s)
 Shift the supplied string to uppercase.
void ToUpper (char *cptr)
 Shift the supplied char* to uppercase.
void ToLower (std::string &s)
 Shift the supplied string to lowercase.
void ToLower (char *cptr)
 Shift the supplied char* to lowercase.
void CleanAtomType (char *)
 "Clean" the supplied atom type

Detailed Description

Various utility methods.