12 #ifndef __RD_UFFDISTANCECONSTRAINT_H__ 13 #define __RD_UFFDISTANCECONSTRAINT_H__ 35 double minLen,
double maxLen,
double forceConst);
37 bool relative,
double minLen,
double maxLen,
double forceConst);
44 void getGrad(
double *pos,
double *grad)
const;
47 int d_end1Idx, d_end2Idx;
48 double d_minLen, d_maxLen;
49 double d_forceConstant;
~DistanceConstraintContrib()
A distance range constraint modelled after a BondStretchContrib.
abstract base class for contributions to ForceFields
virtual DistanceConstraintContrib * copy() const
return a copy
void getGrad(double *pos, double *grad) const
calculates our contribution to the gradients of a position
DistanceConstraintContrib()
A class to store forcefields and handle minimization.
double getEnergy(double *pos) const
returns our contribution to the energy of a position