13 #ifndef __RD_MMFFDISTANCECONSTRAINT_H__ 14 #define __RD_MMFFDISTANCECONSTRAINT_H__ 37 unsigned int idx2,
double minLen,
double maxLen,
40 unsigned int idx2,
bool relative,
double minLen,
41 double maxLen,
double forceConst);
47 double getEnergy(
double *pos)
const;
49 void getGrad(
double *pos,
double *grad)
const;
55 int d_end1Idx, d_end2Idx;
56 double d_minLen, d_maxLen;
57 double d_forceConstant;
~DistanceConstraintContrib()
abstract base class for contributions to ForceFields
DistanceConstraintContrib()
#define RDKIT_FORCEFIELD_EXPORT
virtual DistanceConstraintContrib * copy() const
return a copy
A class to store forcefields and handle minimization.
A distance range constraint modelled after a BondStretchContrib.