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);
49 void getGrad(
double *pos,
double *grad)
const override;
55 int d_end1Idx{-1}, d_end2Idx{-1};
56 double d_minLen, d_maxLen;
57 double d_forceConstant;
abstract base class for contributions to ForceFields
A class to store forcefields and handle minimization.
A distance range constraint modelled after a BondStretchContrib.
~DistanceConstraintContrib() override
DistanceConstraintContrib(ForceField *owner, unsigned int idx1, unsigned int idx2, double minLen, double maxLen, double forceConst)
Constructor.
void getGrad(double *pos, double *grad) const override
calculates our contribution to the gradients of a position
DistanceConstraintContrib()
double getEnergy(double *pos) const override
returns our contribution to the energy of a position
DistanceConstraintContrib * copy() const override
return a copy
DistanceConstraintContrib(ForceField *owner, unsigned int idx1, unsigned int idx2, bool relative, double minLen, double maxLen, double forceConst)
#define RDKIT_FORCEFIELD_EXPORT