13 #ifndef __RD_MMFFBONDSTRETCH_H__ 14 #define __RD_MMFFBONDSTRETCH_H__ 20 class MMFFBondStretchEmpiricalRule;
37 const unsigned int idx2,
const MMFFBond *mmffBondParams);
39 double getEnergy(
double *pos)
const;
41 void getGrad(
double *pos,
double *grad)
const;
48 int d_at1Idx, d_at2Idx;
60 const double distance);
RDKIT_FORCEFIELD_EXPORT double calcBondStretchEnergy(const double r0, const double kb, const double distance)
calculates and returns the bond stretching MMFF energy
abstract base class for contributions to ForceFields
virtual BondStretchContrib * copy() const
return a copy
#define RDKIT_FORCEFIELD_EXPORT
class to store MMFF parameters for bond stretching
The bond-stretch term for MMFF.
RDKIT_FORCEFIELD_EXPORT double calcBondRestLength(const MMFFBond *mmffBondParams)
returns the MMFF rest length for a bond
A class to store forcefields and handle minimization.
RDKIT_FORCEFIELD_EXPORT double calcBondForceConstant(const MMFFBond *mmffBondParams)
returns the MMFF force constant for a bond