11#ifndef RD_MMFFTORSIONANGLE_H
12#define RD_MMFFTORSIONANGLE_H
43 unsigned int idx3,
unsigned int idx4,
46 void getGrad(
double *pos,
double *grad)
const override;
52 int d_at1Idx{-1}, d_at2Idx{-1}, d_at3Idx{-1}, d_at4Idx{-1};
53 double d_V1, d_V2, d_V3;
72 double **g,
double &sinTerm,
abstract base class for contributions to ForceFields
A class to store forcefields and handle minimization.
class to store MMFF parameters for torsions
the torsion term for MMFF
void getGrad(double *pos, double *grad) const override
calculates our contribution to the gradients of a position
double getEnergy(double *pos) const override
returns our contribution to the energy of a position
TorsionAngleContrib * copy() const override
return a copy
TorsionAngleContrib(ForceField *owner, unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, const MMFFTor *mmffTorParams)
Constructor.
#define RDKIT_FORCEFIELD_EXPORT
RDKIT_FORCEFIELD_EXPORT void calcTorsionGrad(RDGeom::Point3D *r, RDGeom::Point3D *t, double *d, double **g, double &sinTerm, double &cosPhi)
RDKIT_FORCEFIELD_EXPORT 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
RDKIT_FORCEFIELD_EXPORT std::tuple< double, double, double > calcTorsionForceConstant(const MMFFTor *mmffTorParams)
returns the 3-tuple of a torsion angle force constants
RDKIT_FORCEFIELD_EXPORT double calcTorsionEnergy(const double V1, const double V2, const double V3, const double cosPhi)
calculates and returns the torsional MMFF energy