4 #ifndef __RD_CHIRALVIOLATIONCONTRIB_H__ 5 #define __RD_CHIRALVIOLATIONCONTRIB_H__ 17 d_volLower(0.0), d_volUpper(0.0), d_weight(0.0){};
33 void getGrad(
double *pos,
double *grad)
const;
37 unsigned int d_idx1, d_idx2, d_idx3, d_idx4;
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
void getGrad(double *pos, double *grad) const
calculate the contribution of this contrib to the gradient at a given state
Class used to store a quartet of points and chiral volume bounds on them.
A class to store forcefields and handle minimization.
virtual ChiralViolationContrib * copy() const
return a copy