13 #ifndef __RD_MMFFOopBend_H__ 14 #define __RD_MMFFOopBend_H__ 39 unsigned int idx3,
unsigned int idx4,
41 double getEnergy(
double *pos)
const;
42 void getGrad(
double *pos,
double *grad)
const;
46 int d_at1Idx, d_at2Idx, d_at3Idx, d_at4Idx;
abstract base class for contributions to ForceFields
RDKIT_FORCEFIELD_EXPORT double calcOopBendEnergy(const double chi, const double koop)
calculates and returns the out-of-plane MMFF energy
RDKIT_FORCEFIELD_EXPORT double calcOopBendForceConstant(const MMFFOop *mmffOopParams)
returns the out-of-plane force constant koop
#define RDKIT_FORCEFIELD_EXPORT
class to store MMFF parameters for out-of-plane bending
virtual OopBendContrib * copy() const
return a copy
the out-of-plane term for MMFF
A class to store forcefields and handle minimization.
RDKIT_FORCEFIELD_EXPORT 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)