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Searched refs:OBFF_EOOP (Results 1 – 7 of 7) sorted by relevance

/dports/science/openbabel/openbabel-3.1.1/src/
H A Dforcefield.cpp3103 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()
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/dports/science/openbabel/openbabel-3.1.1/include/openbabel/
H A Dforcefield.h48 #define OBFF_EOOP (1 << 5) //!< oop term macro
/dports/science/openbabel/openbabel-3.1.1/src/forcefields/
H A Dforcefielduff.cpp1895 numgrad = NumericalDerivative(&*a, OBFF_EOOP); in ValidateGradients()
H A Dforcefieldgaff.cpp1548 numgrad = NumericalDerivative(&*a, OBFF_EOOP); in ValidateGradients()
H A Dforcefieldmmff94.cpp4425 numgrad = NumericalDerivative(&*a, OBFF_EOOP); in ValidateGradients()
/dports/science/openbabel/openbabel-3.1.1/scripts/perl/
H A DOpenBabel.pm6396 *OBFF_EOOP = *Chemistry::OpenBabelc::OBFF_EOOP;
/dports/science/openbabel/openbabel-3.1.1/scripts/python/openbabel/
H A Dopenbabel.py3223 OBFF_EOOP = _openbabel.OBFF_EOOP variable