obutil.cpp File Reference

Various utility methods. More...

#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

Various utility methods.


Define Documentation

#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)

Referenced by OpenBabel::SolveCubic().

#define TwoThirdsPI   (2.0*PI/3.0)

Referenced by OpenBabel::SolveCubic().

#define MAX_SWEEPS   50

Referenced by matrix3x3::jacobi().

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