13 #ifndef __RD_UFFANGLECONSTRAINT_H__ 14 #define __RD_UFFANGLECONSTRAINT_H__ 37 unsigned int idx2,
unsigned int idx3,
38 double minAngleDeg,
double maxAngleDeg,
41 unsigned int idx2,
unsigned int idx3,
bool relative,
42 double minAngleDeg,
double maxAngleDeg,
46 double getEnergy(
double *pos)
const;
48 void getGrad(
double *pos,
double *grad)
const;
54 int d_at1Idx, d_at2Idx, d_at3Idx;
55 double d_minAngleDeg, d_maxAngleDeg;
56 double d_forceConstant;
virtual AngleConstraintContrib * copy() const
return a copy
~AngleConstraintContrib()
abstract base class for contributions to ForceFields
An angle range constraint modelled after a AngleBendContrib.
#define RDKIT_FORCEFIELD_EXPORT
A class to store forcefields and handle minimization.