12 #ifndef __RD_UFFANGLECONSTRAINT_H__ 13 #define __RD_UFFANGLECONSTRAINT_H__ 36 unsigned int idx3,
double minAngleDeg,
double maxAngleDeg,
double forceConst);
38 unsigned int idx3,
bool relative,
double minAngleDeg,
double maxAngleDeg,
45 void getGrad(
double *pos,
double *grad)
const;
48 int d_at1Idx, d_at2Idx, d_at3Idx;
49 double d_minAngleDeg, d_maxAngleDeg;
50 double d_forceConstant;
~AngleConstraintContrib()
abstract base class for contributions to ForceFields
An angle range constraint modelled after a AngleBendContrib.
virtual AngleConstraintContrib * copy() const
return a copy
A class to store forcefields and handle minimization.
void getGrad(double *pos, double *grad) const
calculates our contribution to the gradients of a position
double getEnergy(double *pos) const
returns our contribution to the energy of a position