12 #ifndef __RD_MMFFPOSITIONCONSTRAINT_H__ 13 #define __RD_MMFFPOSITIONCONSTRAINT_H__ 35 unsigned int idx,
double maxDispl,
double forceConst);
41 void getGrad(
double *pos,
double *grad)
const;
47 double d_forceConstant;
PositionConstraintContrib()
~PositionConstraintContrib()
abstract base class for contributions to ForceFields
void getGrad(double *pos, double *grad) const
calculates our contribution to the gradients of a position
virtual PositionConstraintContrib * copy() const
return a copy
double getEnergy(double *pos) const
returns our contribution to the energy of a position
A position constraint of the type 0.5k * deltaX^2.
A class to store forcefields and handle minimization.