ForceFields::ForceField Member List

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

calcEnergy(std::vector< double > *contribs=nullptr) const | ForceFields::ForceField |
calcEnergy(double *pos) | ForceFields::ForceField |
calcGrad(double *forces) const | ForceFields::ForceField |
calcGrad(double *pos, double *forces) | ForceFields::ForceField |
contribs() | ForceFields::ForceField | inline
contribs() const | ForceFields::ForceField | inline
d_contribs | ForceFields::ForceField | protected
d_dimension | ForceFields::ForceField | protected
d_fixedPoints | ForceFields::ForceField | protected
d_matSize | ForceFields::ForceField | protected
d_numPoints | ForceFields::ForceField | protected
d_positions | ForceFields::ForceField | protected
df_init | ForceFields::ForceField | protected
dimension() const | ForceFields::ForceField | inline
distance(unsigned int i, unsigned int j, double *pos=nullptr) | ForceFields::ForceField |
distance(unsigned int i, unsigned int j, double *pos=nullptr) const | ForceFields::ForceField |
dp_distMat | ForceFields::ForceField | protected
fixedPoints() | ForceFields::ForceField | inline
fixedPoints() const | ForceFields::ForceField | inline
ForceField(unsigned int dimension=3) | ForceFields::ForceField | inline
ForceField(const ForceField &other) | ForceFields::ForceField |
gather(double *pos) | ForceFields::ForceField | protected
initDistanceMatrix() | ForceFields::ForceField | protected
initialize() | ForceFields::ForceField |
minimize(unsigned int snapshotFreq, RDKit::SnapshotVect *snapshotVect, unsigned int maxIts=200, double forceTol=1e-4, double energyTol=1e-6) | ForceFields::ForceField |
minimize(unsigned int maxIts=200, double forceTol=1e-4, double energyTol=1e-6) | ForceFields::ForceField |
numPoints() const | ForceFields::ForceField | inline
positions() | ForceFields::ForceField | inline
positions() const | ForceFields::ForceField | inline
scatter(double *pos) const | ForceFields::ForceField | protected
~ForceField() | ForceFields::ForceField |