12 #ifndef __RD_MMFFOopBend_H__ 13 #define __RD_MMFFOopBend_H__ 26 OopBendContrib() : d_at1Idx(-1), d_at2Idx(-1), d_at3Idx(-1), d_at4Idx(-1) {};
39 unsigned int idx3,
unsigned int idx4,
const MMFFOop *mmffOopParams);
41 void getGrad(
double *pos,
double *grad)
const;
44 int d_at1Idx, d_at2Idx, d_at3Idx, d_at4Idx;
double calcOopBendEnergy(const double chi, const double koop)
calculates and returns the out-of-plane MMFF energy
abstract base class for contributions to ForceFields
void getGrad(double *pos, double *grad) const
calculates our contribution to the gradients of a position
virtual OopBendContrib * copy() const
return a copy
class to store MMFF parameters for out-of-plane bending
double calcOopChi(const RDGeom::Point3D &iPoint, const RDGeom::Point3D &jPoint, const RDGeom::Point3D &kPoint, const RDGeom::Point3D &lPoint)
calculates and returns the Wilson angle (in degrees)
double calcOopBendForceConstant(const MMFFOop *mmffOopParams)
returns the out-of-plane force constant koop
the out-of-plane term for MMFF
A class to store forcefields and handle minimization.
double getEnergy(double *pos) const
returns our contribution to the energy of a position