12 #ifndef __RD_MMFFTORSIONCONSTRAINT_H__ 13 #define __RD_MMFFTORSIONCONSTRAINT_H__ 24 : d_at1Idx(-1), d_at2Idx(-1), d_at3Idx(-1), d_at4Idx(-1){};
38 unsigned int idx2,
unsigned int idx3,
39 unsigned int idx4,
double minDihedralDeg,
40 double maxDihedralDeg,
double forceConst);
42 unsigned int idx2,
unsigned int idx3,
43 unsigned int idx4,
bool relative,
44 double minDihedralDeg,
double maxDihedralDeg,
50 void getGrad(
double *pos,
double *grad)
const;
56 int d_at1Idx, d_at2Idx, d_at3Idx,
58 double d_minDihedralDeg,
60 double d_forceConstant;
A dihedral angle range constraint modelled after a TorsionContrib.
void getGrad(double *pos, double *grad) const
calculates our contribution to the gradients of a position
abstract base class for contributions to ForceFields
TorsionConstraintContrib()
virtual TorsionConstraintContrib * copy() const
return a copy
~TorsionConstraintContrib()
double getEnergy(double *pos) const
returns our contribution to the energy of a position
A class to store forcefields and handle minimization.