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void | ThrowError (char *str) |
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void | ThrowError (std::string &str) |
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bool | OBCompareInt (const int &a, const int &b) |
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bool | OBCompareUnsigned (const unsigned int &a, const unsigned int &b) |
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bool | IsNear (const double &a, const double &b, const double epsilon) |
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bool | IsNearZero (const double &a, const double epsilon) |
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bool | IsNan (const double &a) |
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bool | CanBeSquared (const double &) |
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std::string | NewExtension (string &src, char *ext) |
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vector3 | center_coords (double *c, unsigned int size) |
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void | rotate_coords (double *c, double m[3][3], unsigned int size) |
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double | calc_rms (double *r, double *f, unsigned int N) |
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void | SetRotorToAngle (double *c, vector< int > &tor, double ang, vector< int > &atoms) |
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bool | SafeOpen (std::ifstream &fs, const char *filename) |
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bool | SafeOpen (std::ofstream &fs, const char *filename) |
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bool | SafeOpen (std::ifstream &fs, const string &filename) |
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bool | SafeOpen (std::ofstream &fs, const string &filename) |
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void | InvertCase (std::string &s, unsigned int start) |
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void | InternalToCartesian (std::vector< OBInternalCoord *> &, OBMol &) |
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void | CartesianToInternal (std::vector< OBInternalCoord *> &, OBMol &) |
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void | qtrfit (double *r, double *f, int size, double u[3][3]) |
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int | SolveLinear (double A, double B) |
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int | SolveQuadratic (double A, double B, double C) |
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double | CubeRoot (double X) |
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int | SolveCubic (double A, double B, double C, double D) |
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void | ob_make_rmat (double mat[3][3], double rmat[9]) |
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static int | get_roots_3_3 (double mat[3][3], double roots[3]) |
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double | superimpose (double *, double *, int) |
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void | get_rmat (double *, double *, double *, int) |
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void | ToUpper (std::string &s) |
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void | ToUpper (char *cptr) |
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void | ToLower (std::string &s) |
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void | ToLower (char *cptr) |
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void | InvertCase (char *cptr) |
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void | CleanAtomType (char *) |
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