Searched refs:OBFF_EVDW (Results 1 – 8 of 8) sorted by relevance
3105 if (terms & OBFF_EVDW) in NumericalDerivative()3128 if (terms & OBFF_EVDW) in NumericalDerivative()3153 if (terms & OBFF_EVDW) in NumericalDerivative()3178 if (terms & OBFF_EVDW) in NumericalDerivative()3222 if (terms & OBFF_EVDW) in NumericalSecondDerivative()3249 if (terms & OBFF_EVDW) in NumericalSecondDerivative()3272 if (terms & OBFF_EVDW) in NumericalSecondDerivative()3301 if (terms & OBFF_EVDW) in NumericalSecondDerivative()3324 if (terms & OBFF_EVDW) in NumericalSecondDerivative()3353 if (terms & OBFF_EVDW) in NumericalSecondDerivative()[all …]
49 #define OBFF_EVDW (1 << 6) //!< vdw term macro
1234 numgrad = NumericalDerivative(&*a, OBFF_EVDW); in ValidateGradients()
1909 numgrad = NumericalDerivative(&*a, OBFF_EVDW); in ValidateGradients()
1560 numgrad = NumericalDerivative(&*a, OBFF_EVDW); in ValidateGradients()
4439 numgrad = NumericalDerivative(&*a, OBFF_EVDW); in ValidateGradients()
6397 *OBFF_EVDW = *Chemistry::OpenBabelc::OBFF_EVDW;
3224 OBFF_EVDW = _openbabel.OBFF_EVDW variable