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RDKit
Open-source cheminformatics and machine learning.
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13 #ifndef __RD_MMFFPOSITIONCONSTRAINT_H__
14 #define __RD_MMFFPOSITIONCONSTRAINT_H__
37 double maxDispl,
double forceConst);
42 void getGrad(
double *pos,
double *grad)
const;
51 double d_forceConstant;
A class to store forcefields and handle minimization.
PositionConstraintContrib()
void getGrad(double *pos, double *grad) const
calculates our contribution to the gradients of a position
A position constraint of the type 0.5k * deltaX^2.
abstract base class for contributions to ForceFields
PositionConstraintContrib(ForceField *owner, unsigned int idx, double maxDispl, double forceConst)
Constructor.
#define RDKIT_FORCEFIELD_EXPORT
~PositionConstraintContrib()
virtual PositionConstraintContrib * copy() const
return a copy
double getEnergy(double *pos) const
returns our contribution to the energy of a position