13 #ifndef __RD_UFFTORSIONCONSTRAINT_H__ 14 #define __RD_UFFTORSIONCONSTRAINT_H__ 26 : d_at1Idx(-1), d_at2Idx(-1), d_at3Idx(-1), d_at4Idx(-1){};
40 unsigned int idx2,
unsigned int idx3,
41 unsigned int idx4,
double minDihedralDeg,
42 double maxDihedralDeg,
double forceConst);
44 unsigned int idx2,
unsigned int idx3,
45 unsigned int idx4,
bool relative,
46 double minDihedralDeg,
double maxDihedralDeg,
50 double getEnergy(
double *pos)
const;
52 void getGrad(
double *pos,
double *grad)
const;
58 void setParameters(
ForceField *owner,
unsigned int idx1,
59 unsigned int idx2,
unsigned int idx3,
unsigned int idx4,
60 double minDihedralDeg,
double maxDihedralDeg,
double forceConst);
61 double computeDihedralTerm(
double dihedral)
const;
62 int d_at1Idx, d_at2Idx, d_at3Idx,
64 double d_minDihedralDeg,
66 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.