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RDKit
Open-source cheminformatics and machine learning.
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11 #ifndef __RD_BONDSTRETCH_H__
12 #define __RD_BONDSTRETCH_H__
39 void getGrad(
double *pos,
double *grad)
const;
46 int d_end1Idx, d_end2Idx;
48 double d_forceConstant;
RDKIT_FORCEFIELD_EXPORT double calcBondForceConstant(double restLength, const AtomicParams *end1Params, const AtomicParams *end2Params)
calculates and returns the UFF force constant for a bond
A class to store forcefields and handle minimization.
double getEnergy(double *pos) const
returns our contribution to the energy of a position
abstract base class for contributions to ForceFields
#define RDKIT_FORCEFIELD_EXPORT
The bond-stretch term for the Universal Force Field.
virtual BondStretchContrib * copy() const
return a copy
RDKIT_FORCEFIELD_EXPORT double calcBondRestLength(double bondOrder, const AtomicParams *end1Params, const AtomicParams *end2Params)
calculates and returns the UFF rest length for a bond
BondStretchContrib(ForceField *owner, unsigned int idx1, unsigned int idx2, double bondOrder, const AtomicParams *end1Params, const AtomicParams *end2Params)
Constructor.
class to store atomic parameters for the Universal Force Field
void getGrad(double *pos, double *grad) const
calculates our contribution to the gradients of a position