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RDKit
Open-source cheminformatics and machine learning.
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11 #ifndef __RD_NONBONDED_H__
12 #define __RD_NONBONDED_H__
48 double threshMultiplier = 10.0);
50 void getGrad(
double *pos,
double *grad)
const;
54 int d_at1Idx, d_at2Idx;
RDKIT_FORCEFIELD_EXPORT double calcNonbondedMinimum(const AtomicParams *at1Params, const AtomicParams *at2Params)
calculates and returns the UFF minimum position for a vdW contact
virtual vdWContrib * copy() const
return a copy
the van der Waals term for the Universal Force Field
A class to store forcefields and handle minimization.
void getGrad(double *pos, double *grad) const
calculates our contribution to the gradients of a position
abstract base class for contributions to ForceFields
double getEnergy(double *pos) const
returns our contribution to the energy of a position
#define RDKIT_FORCEFIELD_EXPORT
vdWContrib(ForceField *owner, unsigned int idx1, unsigned int idx2, const AtomicParams *at1Params, const AtomicParams *at2Params, double threshMultiplier=10.0)
Constructor.
RDKIT_FORCEFIELD_EXPORT double calcNonbondedDepth(const AtomicParams *at1Params, const AtomicParams *at2Params)
calculates and returns the UFF well depth for a vdW contact
class to store atomic parameters for the Universal Force Field