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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__
37 double getEnergy(
double *pos)
const;
39 void getGrad(
double *pos,
double *grad)
const;
46 int d_end1Idx, d_end2Idx;
48 double d_forceConstant;
63 double bondOrder,
const AtomicParams *end1Params,
64 const AtomicParams *end2Params);
77 double restLength,
const AtomicParams *end1Params,
78 const AtomicParams *end2Params);
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.
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
class to store atomic parameters for the Universal Force Field