12 #ifndef __RD_MMFFANGLECONSTRAINT_H__ 13 #define __RD_MMFFANGLECONSTRAINT_H__ 36 unsigned int idx2,
unsigned int idx3,
37 double minAngleDeg,
double maxAngleDeg,
40 unsigned int idx2,
unsigned int idx3,
bool relative,
41 double minAngleDeg,
double maxAngleDeg,
47 void getGrad(
double *pos,
double *grad)
const;
54 int d_at1Idx, d_at2Idx, d_at3Idx;
55 double d_minAngleDeg, d_maxAngleDeg;
56 double d_forceConstant;
double getEnergy(double *pos) const
returns our contribution to the energy of a position
virtual AngleConstraintContrib * copy() const
return a copy
An angle range constraint modelled after a AngleBendContrib.
~AngleConstraintContrib()
abstract base class for contributions to ForceFields
void getGrad(double *pos, double *grad) const
calculates our contribution to the gradients of a position
A class to store forcefields and handle minimization.