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Open-source cheminformatics and machine learning.
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DistGeom::ChiralViolationContrib Member List

This is the complete list of members for DistGeom::ChiralViolationContrib, including all inherited members.

calcChiralVolume(unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, const double *pos, unsigned int dim)DistGeom::ChiralViolationContribinlinestatic
calcChiralVolume(unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, const RDGeom::PointPtrVect &pts)DistGeom::ChiralViolationContribinlinestatic
ChiralViolationContrib()DistGeom::ChiralViolationContribinline
ChiralViolationContrib(ForceFields::ForceField *owner, const ChiralSet *cset, double weight=1.0)DistGeom::ChiralViolationContrib
copy() const overrideDistGeom::ChiralViolationContribinlinevirtual
dp_forceFieldForceFields::ForceFieldContribprotected
ForceFieldContrib()ForceFields::ForceFieldContribinline
ForceFieldContrib(ForceFields::ForceField *owner)ForceFields::ForceFieldContribinline
getEnergy(double *pos) const overrideDistGeom::ChiralViolationContribvirtual
getGrad(double *pos, double *grad) const overrideDistGeom::ChiralViolationContribvirtual
~ForceFieldContrib()ForceFields::ForceFieldContribinlinevirtual