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RDKit
Open-source cheminformatics and machine learning.
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13 #ifndef RD_TORSIONANGLEM6_H
14 #define RD_TORSIONANGLEM6_H
17 #include <boost/tuple/tuple.hpp>
37 : d_at1Idx(-1), d_at2Idx(-1), d_at3Idx(-1), d_at4Idx(-1){};
53 unsigned int idx2,
unsigned int idx3,
unsigned int idx4,
54 std::vector<double> V, std::vector<int> signs);
56 void getGrad(
double *pos,
double *grad)
const;
62 int d_at1Idx, d_at2Idx, d_at3Idx, d_at4Idx;
63 std::vector<double> d_V;
64 std::vector<int> d_sign;
69 const std::vector<double> &V,
const std::vector<int> &signs,
virtual TorsionAngleContribM6 * copy() const
return a copy
the torsion term for multiplicity m = 1 - 6
A class to store forcefields and handle minimization.
TorsionAngleContribM6(ForceFields::ForceField *owner, unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, std::vector< double > V, std::vector< int > signs)
Constructor.
void getGrad(double *pos, double *grad) const
calculates our contribution to the gradients of a position
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
#define RDKIT_FORCEFIELDHELPERS_EXPORT
double getEnergy(double *pos) const
returns our contribution to the energy of a position