10 #ifndef __RD_DISTVIOLATIONCONTRIB_H__ 11 #define __RD_DISTVIOLATIONCONTRIB_H__ 32 double ub,
double lb,
double weight=1.0);
36 void getGrad(
double *pos,
double *grad)
const;
40 unsigned int d_end1Idx,d_end2Idx;
virtual DistViolationContrib * copy() const
return a copy
abstract base class for contributions to ForceFields
double getEnergy(double *pos) const
returns our contribution to the energy of a position
void getGrad(double *pos, double *grad) const
calculates our contribution to the gradients of a position
A class to store forcefields and handle minimization.