11 #ifndef __RD_FFCONTRIB_H__ 12 #define __RD_FFCONTRIB_H__ 27 virtual double getEnergy(
double *pos)
const = 0;
30 virtual void getGrad(
double *pos,
double *grad)
const = 0;
ForceFieldContrib(ForceFields::ForceField *owner)
abstract base class for contributions to ForceFields
ForceField * dp_forceField
our owning ForceField
#define RDKIT_FORCEFIELD_EXPORT
A class to store forcefields and handle minimization.
virtual ~ForceFieldContrib()