13 #ifndef __RD_UFFTORSIONCONSTRAINT_H__ 14 #define __RD_UFFTORSIONCONSTRAINT_H__ 25 : d_at1Idx(-1), d_at2Idx(-1), d_at3Idx(-1), d_at4Idx(-1){};
39 unsigned int idx2,
unsigned int idx3,
40 unsigned int idx4,
double minDihedralDeg,
41 double maxDihedralDeg,
double forceConst);
43 unsigned int idx2,
unsigned int idx3,
44 unsigned int idx4,
bool relative,
45 double minDihedralDeg,
double maxDihedralDeg,
49 double getEnergy(
double *pos)
const;
51 void getGrad(
double *pos,
double *grad)
const;
57 int d_at1Idx, d_at2Idx, d_at3Idx,
59 double d_minDihedralDeg,
61 double d_forceConstant;
abstract base class for contributions to ForceFields
virtual TorsionConstraintContrib * copy() const
return a copy
~TorsionConstraintContrib()
A dihedral angle range constraint modelled after a TorsionContrib.
#define RDKIT_FORCEFIELD_EXPORT
TorsionConstraintContrib()
A class to store forcefields and handle minimization.