12 #ifndef __RD_MMFFBONDSTRETCH_H__ 13 #define __RD_MMFFBONDSTRETCH_H__ 19 class MMFFBondStretchEmpiricalRule;
36 const unsigned int idx1,
const unsigned int idx2,
41 void getGrad(
double *pos,
double *grad)
const;
45 int d_at1Idx, d_at2Idx;
double getEnergy(double *pos) const
returns our contribution to the energy of a position
abstract base class for contributions to ForceFields
double calcBondRestLength(const MMFFBond *mmffBondParams)
returns the MMFF rest length for a bond
double calcBondForceConstant(const MMFFBond *mmffBondParams)
returns the MMFF force constant for a bond
double calcBondStretchEnergy(const double r0, const double kb, const double distance)
calculates and returns the bond stretching MMFF energy
class to store MMFF parameters for bond stretching
virtual BondStretchContrib * copy() const
return a copy
void getGrad(double *pos, double *grad) const
calculates our contribution to the gradients of a position
The bond-stretch term for MMFF.
A class to store forcefields and handle minimization.