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RDKit
Open-source cheminformatics and machine learning.
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13 #ifndef __RD_UFFANGLECONSTRAINT_H__
14 #define __RD_UFFANGLECONSTRAINT_H__
38 unsigned int idx2,
unsigned int idx3,
39 double minAngleDeg,
double maxAngleDeg,
42 unsigned int idx2,
unsigned int idx3,
bool relative,
43 double minAngleDeg,
double maxAngleDeg,
49 void getGrad(
double *pos,
double *grad)
const;
55 int d_at1Idx, d_at2Idx, d_at3Idx;
56 double d_minAngleDeg, d_maxAngleDeg;
57 double d_forceConstant;
AngleConstraintContrib(ForceField *owner, unsigned int idx1, unsigned int idx2, unsigned int idx3, bool relative, double minAngleDeg, double maxAngleDeg, double forceConst)
~AngleConstraintContrib()
AngleConstraintContrib(ForceField *owner, unsigned int idx1, unsigned int idx2, unsigned int idx3, double minAngleDeg, double maxAngleDeg, double forceConst)
Constructor.
double getEnergy(double *pos) const
returns our contribution to the energy of a position
An angle range constraint modelled after a AngleBendContrib.
A class to store forcefields and handle minimization.
abstract base class for contributions to ForceFields
#define RDKIT_FORCEFIELD_EXPORT
virtual AngleConstraintContrib * copy() const
return a copy
void getGrad(double *pos, double *grad) const
calculates our contribution to the gradients of a position