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