4 #ifndef __RD_FOURTHDIMCONTRIB_H__ 5 #define __RD_FOURTHDIMCONTRIB_H__ 27 : d_idx(idx), d_weight(weight) {
37 "force field has wrong dimension");
40 return d_weight * pos[pid] * pos[pid];
45 void getGrad(
double *pos,
double *grad)
const {
48 "force field has wrong dimension");
51 grad[pid] += d_weight * pos[pid];
unsigned int dimension() const
returns the dimension of the forcefield
virtual FourthDimContrib * copy() const
return a copy
double getEnergy(double *pos) const
return the contribution of this contrib to the energy of a given state
abstract base class for contributions to ForceFields
ForceField * dp_forceField
our owning ForceField
void getGrad(double *pos, double *grad) const
calculate the contribution of this contrib to the gradient at a given
FourthDimContrib(ForceFields::ForceField *owner, unsigned int idx, double weight)
Constructor.
#define PRECONDITION(expr, mess)
A class to store forcefields and handle minimization.