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