12 #ifndef __RD_UFFDISTANCECONSTRAINT_H__ 13 #define __RD_UFFDISTANCECONSTRAINT_H__ 35 unsigned int idx2,
double minLen,
double maxLen,
38 unsigned int idx2,
bool relative,
double minLen,
39 double maxLen,
double forceConst);
47 void getGrad(
double *pos,
double *grad)
const;
53 int d_end1Idx, d_end2Idx;
54 double d_minLen, d_maxLen;
55 double d_forceConstant;
~DistanceConstraintContrib()
A distance range constraint modelled after a BondStretchContrib.
abstract base class for contributions to ForceFields
void getGrad(double *pos, double *grad) const
calculates our contribution to the gradients of a position
virtual DistanceConstraintContrib * copy() const
return a copy
double getEnergy(double *pos) const
returns our contribution to the energy of a position
DistanceConstraintContrib()
A class to store forcefields and handle minimization.