13 #ifndef __RD_UFFDISTANCECONSTRAINT_H__ 14 #define __RD_UFFDISTANCECONSTRAINT_H__ 36 unsigned int idx2,
double minLen,
double maxLen,
39 unsigned int idx2,
bool relative,
double minLen,
40 double maxLen,
double forceConst);
46 double getEnergy(
double *pos)
const;
48 void getGrad(
double *pos,
double *grad)
const;
54 int d_end1Idx, d_end2Idx;
55 double d_minLen, d_maxLen;
56 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
#define RDKIT_FORCEFIELD_EXPORT
DistanceConstraintContrib()
A class to store forcefields and handle minimization.