RDKit
Open-source cheminformatics and machine learning.
|
This is the complete list of members for ForceFields::UFF::InversionContrib, including all inherited members.
copy() const override | ForceFields::UFF::InversionContrib | inlinevirtual |
dp_forceField | ForceFields::ForceFieldContrib | protected |
ForceFieldContrib() | ForceFields::ForceFieldContrib | inline |
ForceFieldContrib(ForceFields::ForceField *owner) | ForceFields::ForceFieldContrib | inline |
getEnergy(double *pos) const override | ForceFields::UFF::InversionContrib | virtual |
getGrad(double *pos, double *grad) const override | ForceFields::UFF::InversionContrib | virtual |
InversionContrib() | ForceFields::UFF::InversionContrib | inline |
InversionContrib(ForceField *owner, unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, int at2AtomicNum, bool isCBoundToO, double oobForceScalingFactor=1.0) | ForceFields::UFF::InversionContrib | |
~ForceFieldContrib() | ForceFields::ForceFieldContrib | inlinevirtual |