 |
RDKit
Open-source cheminformatics and machine learning.
|
Go to the documentation of this file.
13 #ifndef __RD_MMFFTORSIONANGLE_H__
14 #define __RD_MMFFTORSIONANGLE_H__
17 #include <boost/tuple/tuple.hpp>
32 : d_at1Idx(-1), d_at2Idx(-1), d_at3Idx(-1), d_at4Idx(-1){};
47 unsigned int idx3,
unsigned int idx4,
49 double getEnergy(
double *pos)
const;
50 void getGrad(
double *pos,
double *grad)
const;
56 int d_at1Idx, d_at2Idx, d_at3Idx, d_at4Idx;
57 double d_V1, d_V2, d_V3;
76 double **g,
double &sinTerm,
virtual TorsionAngleContrib * copy() const
return a copy
A class to store forcefields and handle minimization.
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 double calcTorsionEnergy(const double V1, const double V2, const double V3, const double cosPhi)
calculates and returns the torsional MMFF energy
RDKIT_FORCEFIELD_EXPORT boost::tuple< double, double, double > calcTorsionForceConstant(const MMFFTor *mmffTorParams)
returns the 3-tuple of a torsion angle force constants
RDKIT_FORCEFIELD_EXPORT void calcTorsionGrad(RDGeom::Point3D *r, RDGeom::Point3D *t, double *d, double **g, double &sinTerm, double &cosPhi)
abstract base class for contributions to ForceFields
#define RDKIT_FORCEFIELD_EXPORT
class to store MMFF parameters for torsions
the torsion term for MMFF