12 #ifndef __RD_MMFFTORSIONCONSTRAINT_H__ 13 #define __RD_MMFFTORSIONCONSTRAINT_H__ 37 unsigned int idx2,
unsigned int idx3,
unsigned int idx4,
38 double minDihedralDeg,
double maxDihedralDeg,
double forceConst);
40 unsigned int idx2,
unsigned int idx3,
unsigned int idx4,
41 bool relative,
double minDihedralDeg,
double maxDihedralDeg,
48 void getGrad(
double *pos,
double *grad)
const;
51 int d_at1Idx, d_at2Idx, d_at3Idx, d_at4Idx;
52 double d_minDihedralDeg, d_maxDihedralDeg;
53 double d_forceConstant;
virtual TorsionConstraintContrib * copy() const
return a copy
A dihedral angle range constraint modelled after a TorsionContrib.
abstract base class for contributions to ForceFields
void getGrad(double *pos, double *grad) const
calculates our contribution to the gradients of a position
TorsionConstraintContrib()
~TorsionConstraintContrib()
A class to store forcefields and handle minimization.
double getEnergy(double *pos) const
returns our contribution to the energy of a position