12 #ifndef __RD_MMFFTORSIONANGLE_H__ 13 #define __RD_MMFFTORSIONANGLE_H__ 16 #include <boost/tuple/tuple.hpp> 30 : d_at1Idx(-1), d_at2Idx(-1), d_at3Idx(-1), d_at4Idx(-1){};
45 unsigned int idx3,
unsigned int idx4,
47 double getEnergy(
double *pos)
const;
48 void getGrad(
double *pos,
double *grad)
const;
54 int d_at1Idx, d_at2Idx, d_at3Idx, d_at4Idx;
55 double d_V1, d_V2, d_V3;
71 double **g,
double &sinTerm,
double &cosPhi);
double calcTorsionEnergy(const double V1, const double V2, const double V3, const double cosPhi)
calculates and returns the torsional MMFF energy
double calcTorsionCosPhi(const RDGeom::Point3D &iPoint, const RDGeom::Point3D &jPoint, const RDGeom::Point3D &kPoint, const RDGeom::Point3D &lPoint)
calculates and returns the cosine of a torsion angle
boost::tuple< double, double, double > calcTorsionForceConstant(const MMFFTor *mmffTorParams)
returns the 3-tuple of a torsion angle force constants
abstract base class for contributions to ForceFields
void calcTorsionGrad(RDGeom::Point3D *r, RDGeom::Point3D *t, double *d, double **g, double &sinTerm, double &cosPhi)
the torsion term for MMFF
virtual TorsionAngleContrib * copy() const
return a copy
class to store MMFF parameters for torsions
A class to store forcefields and handle minimization.