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RDKit
Open-source cheminformatics and machine learning.
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13 #ifndef __RD_MMFFBONDSTRETCH_H__
14 #define __RD_MMFFBONDSTRETCH_H__
20 class MMFFBondStretchEmpiricalRule;
37 const unsigned int idx2,
const MMFFBond *mmffBondParams);
41 void getGrad(
double *pos,
double *grad)
const;
48 int d_at1Idx, d_at2Idx;
63 const double distance);
class to store MMFF parameters for bond stretching
RDKIT_FORCEFIELD_EXPORT double calcBondStretchEnergy(const double r0, const double kb, const double distance)
calculates and returns the bond stretching MMFF energy
A class to store forcefields and handle minimization.
abstract base class for contributions to ForceFields
#define RDKIT_FORCEFIELD_EXPORT
virtual BondStretchContrib * copy() const
return a copy
BondStretchContrib(ForceField *owner, const unsigned int idx1, const unsigned int idx2, const MMFFBond *mmffBondParams)
Constructor.
RDKIT_FORCEFIELD_EXPORT double calcBondRestLength(const MMFFBond *mmffBondParams)
returns the MMFF rest length for a bond
RDKIT_FORCEFIELD_EXPORT double calcBondForceConstant(const MMFFBond *mmffBondParams)
returns the MMFF force constant for a bond
The bond-stretch term for MMFF.
void getGrad(double *pos, double *grad) const
calculates our contribution to the gradients of a position
double getEnergy(double *pos) const
returns our contribution to the energy of a position