RDKit
Open-source cheminformatics and machine learning.
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() constDistGeom::ChiralViolationContribinlinevirtual
dp_forceFieldForceFields::ForceFieldContribprotected
ForceFieldContrib()ForceFields::ForceFieldContribinline
ForceFieldContrib(ForceFields::ForceField *owner)ForceFields::ForceFieldContribinline
getEnergy(double *pos) constDistGeom::ChiralViolationContribvirtual
getGrad(double *pos, double *grad) constDistGeom::ChiralViolationContribvirtual
~ForceFieldContrib()ForceFields::ForceFieldContribinlinevirtual