13 #ifndef RD_TORSIONANGLEM6_H 14 #define RD_TORSIONANGLEM6_H 17 #include <boost/tuple/tuple.hpp> 36 : d_at1Idx(-1), d_at2Idx(-1), d_at3Idx(-1), d_at4Idx(-1){};
52 unsigned int idx2,
unsigned int idx3,
unsigned int idx4,
53 std::vector<double> V, std::vector<int> signs);
54 double getEnergy(
double *pos)
const;
55 void getGrad(
double *pos,
double *grad)
const;
61 int d_at1Idx, d_at2Idx, d_at3Idx, d_at4Idx;
62 std::vector<double> d_V;
63 std::vector<int> d_sign;
68 const std::vector<int> &signs,
const double cosPhi);
abstract base class for contributions to ForceFields
RDKIT_FORCEFIELDHELPERS_EXPORT double calcTorsionEnergyM6(const std::vector< double > &V, const std::vector< int > &signs, const double cosPhi)
calculates and returns the torsional energy
the torsion term for multiplicity m = 1 - 6
virtual TorsionAngleContribM6 * copy() const
return a copy
#define RDKIT_FORCEFIELDHELPERS_EXPORT
A class to store forcefields and handle minimization.