RDKit
Open-source cheminformatics and machine learning.
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ForceFields::UFF::TorsionAngleContrib Member List

This is the complete list of members for ForceFields::UFF::TorsionAngleContrib, including all inherited members.

copy() const overrideForceFields::UFF::TorsionAngleContribinlinevirtual
dp_forceFieldForceFields::ForceFieldContribprotected
ForceFieldContrib()ForceFields::ForceFieldContribinline
ForceFieldContrib(ForceFields::ForceField *owner)ForceFields::ForceFieldContribinline
getEnergy(double *pos) const overrideForceFields::UFF::TorsionAngleContribvirtual
getGrad(double *pos, double *grad) const overrideForceFields::UFF::TorsionAngleContribvirtual
scaleForceConstant(unsigned int count)ForceFields::UFF::TorsionAngleContribinline
TorsionAngleContrib()ForceFields::UFF::TorsionAngleContribinline
TorsionAngleContrib(ForceField *owner, unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, double bondOrder23, int atNum2, int atNum3, RDKit::Atom::HybridizationType hyb2, RDKit::Atom::HybridizationType hyb3, const AtomicParams *at2Params, const AtomicParams *at3Params, bool endAtomIsSP2=false)ForceFields::UFF::TorsionAngleContrib
~ForceFieldContrib()ForceFields::ForceFieldContribinlinevirtual