13 #ifndef __RD_MMFFPOSITIONCONSTRAINT_H__ 14 #define __RD_MMFFPOSITIONCONSTRAINT_H__ 36 double maxDispl,
double forceConst);
39 double getEnergy(
double *pos)
const;
41 void getGrad(
double *pos,
double *grad)
const;
50 double d_forceConstant;
PositionConstraintContrib()
~PositionConstraintContrib()
abstract base class for contributions to ForceFields
#define RDKIT_FORCEFIELD_EXPORT
virtual PositionConstraintContrib * copy() const
return a copy
A position constraint of the type 0.5k * deltaX^2.
A class to store forcefields and handle minimization.