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RDKit
Open-source cheminformatics and machine learning.
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An angle range constraint modelled after a AngleBendContrib. More...
#include <AngleConstraint.h>
Public Member Functions | |
AngleConstraintContrib () | |
AngleConstraintContrib (ForceField *owner, unsigned int idx1, unsigned int idx2, unsigned int idx3, double minAngleDeg, double maxAngleDeg, double forceConst) | |
Constructor. More... | |
AngleConstraintContrib (ForceField *owner, unsigned int idx1, unsigned int idx2, unsigned int idx3, bool relative, double minAngleDeg, double maxAngleDeg, double forceConst) | |
~AngleConstraintContrib () | |
double | getEnergy (double *pos) const |
returns our contribution to the energy of a position More... | |
void | getGrad (double *pos, double *grad) const |
calculates our contribution to the gradients of a position More... | |
virtual AngleConstraintContrib * | copy () const |
return a copy More... | |
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ForceFieldContrib () | |
virtual | ~ForceFieldContrib () |
Additional Inherited Members | |
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ForceField * | dp_forceField |
our owning ForceField More... | |
An angle range constraint modelled after a AngleBendContrib.
Definition at line 21 of file MMFF/AngleConstraint.h.
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inline |
Definition at line 23 of file MMFF/AngleConstraint.h.
Referenced by copy().
ForceFields::MMFF::AngleConstraintContrib::AngleConstraintContrib | ( | ForceField * | owner, |
unsigned int | idx1, | ||
unsigned int | idx2, | ||
unsigned int | idx3, | ||
double | minAngleDeg, | ||
double | maxAngleDeg, | ||
double | forceConst | ||
) |
Constructor.
owner | pointer to the owning ForceField |
idx1 | index of atom1 in the ForceField's positions |
idx2 | index of atom2 in the ForceField's positions |
idx3 | index of atom3 in the ForceField's positions |
minAngle | minimum angle |
maxAngle | maximum angle |
forceConst | force Constant |
ForceFields::MMFF::AngleConstraintContrib::AngleConstraintContrib | ( | ForceField * | owner, |
unsigned int | idx1, | ||
unsigned int | idx2, | ||
unsigned int | idx3, | ||
bool | relative, | ||
double | minAngleDeg, | ||
double | maxAngleDeg, | ||
double | forceConst | ||
) |
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inline |
Definition at line 41 of file MMFF/AngleConstraint.h.
References getEnergy(), and getGrad().
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inlinevirtual |
return a copy
Implements ForceFields::ForceFieldContrib.
Definition at line 47 of file MMFF/AngleConstraint.h.
References AngleConstraintContrib().
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virtual |
returns our contribution to the energy of a position
Implements ForceFields::ForceFieldContrib.
Referenced by ~AngleConstraintContrib().
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virtual |
calculates our contribution to the gradients of a position
Implements ForceFields::ForceFieldContrib.
Referenced by ~AngleConstraintContrib().