Searched refs:OBFF_EOOP (Results 1 – 7 of 7) sorted by relevance
3103 if (terms & OBFF_EOOP) in NumericalDerivative()3126 if (terms & OBFF_EOOP) in NumericalDerivative()3151 if (terms & OBFF_EOOP) in NumericalDerivative()3176 if (terms & OBFF_EOOP) in NumericalDerivative()3220 if (terms & OBFF_EOOP) in NumericalSecondDerivative()3247 if (terms & OBFF_EOOP) in NumericalSecondDerivative()3270 if (terms & OBFF_EOOP) in NumericalSecondDerivative()3299 if (terms & OBFF_EOOP) in NumericalSecondDerivative()3322 if (terms & OBFF_EOOP) in NumericalSecondDerivative()3351 if (terms & OBFF_EOOP) in NumericalSecondDerivative()[all …]
48 #define OBFF_EOOP (1 << 5) //!< oop term macro
1895 numgrad = NumericalDerivative(&*a, OBFF_EOOP); in ValidateGradients()
1548 numgrad = NumericalDerivative(&*a, OBFF_EOOP); in ValidateGradients()
4425 numgrad = NumericalDerivative(&*a, OBFF_EOOP); in ValidateGradients()
6396 *OBFF_EOOP = *Chemistry::OpenBabelc::OBFF_EOOP;
3223 OBFF_EOOP = _openbabel.OBFF_EOOP variable