13 #ifndef __RD_MMFFSTRETCHBEND_H__ 14 #define __RD_MMFFSTRETCHBEND_H__ 42 const unsigned int idx2,
const unsigned int idx3,
48 double getEnergy(
double *pos)
const;
49 void getGrad(
double *pos,
double *grad)
const;
55 int d_at1Idx, d_at2Idx, d_at3Idx;
56 double d_restLen1, d_restLen2, d_theta0;
57 std::pair<double, double> d_forceConstants;
65 const double deltaDist1,
const double deltaDist2,
const double deltaTheta,
66 const std::pair<double, double> forceConstants);
class to store MMFF parameters for angle bending
RDKIT_FORCEFIELD_EXPORT std::pair< double, double > calcStretchBendEnergy(const double deltaDist1, const double deltaDist2, const double deltaTheta, const std::pair< double, double > forceConstants)
calculates and returns the stretch-bending MMFF energy
virtual StretchBendContrib * copy() const
return a copy
abstract base class for contributions to ForceFields
#define RDKIT_FORCEFIELD_EXPORT
class to store MMFF parameters for stretch-bending
class to store MMFF parameters for bond stretching
The angle-bend term for MMFF.
A class to store forcefields and handle minimization.
RDKIT_FORCEFIELD_EXPORT std::pair< double, double > calcStbnForceConstants(const MMFFStbn *mmffStbnParams)
returns the std::pair of stretch-bend force constants for an angle