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