RDKit
Open-source cheminformatics and machine learning.
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A position constraint of the type 0.5k * deltaX^2. More...
#include <PositionConstraint.h>
Public Member Functions | |
PositionConstraintContrib () | |
PositionConstraintContrib (ForceField *owner, unsigned int idx, double maxDispl, double forceConst) | |
Constructor. More... | |
~PositionConstraintContrib () override=default | |
double | getEnergy (double *pos) const override |
returns our contribution to the energy of a position More... | |
void | getGrad (double *pos, double *grad) const override |
calculates our contribution to the gradients of a position More... | |
PositionConstraintContrib * | copy () const override |
return a copy More... | |
Public Member Functions inherited from ForceFields::ForceFieldContrib | |
ForceFieldContrib () | |
ForceFieldContrib (ForceFields::ForceField *owner) | |
virtual | ~ForceFieldContrib () |
virtual double | getEnergy (double *pos) const =0 |
returns our contribution to the energy of a position More... | |
virtual void | getGrad (double *pos, double *grad) const =0 |
calculates our contribution to the gradients of a position More... | |
virtual ForceFieldContrib * | copy () const =0 |
return a copy More... | |
Additional Inherited Members | |
Protected Attributes inherited from ForceFields::ForceFieldContrib | |
ForceField * | dp_forceField {nullptr} |
our owning ForceField More... | |
A position constraint of the type 0.5k * deltaX^2.
Definition at line 23 of file UFF/PositionConstraint.h.
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inline |
Definition at line 26 of file UFF/PositionConstraint.h.
ForceFields::UFF::PositionConstraintContrib::PositionConstraintContrib | ( | ForceField * | owner, |
unsigned int | idx, | ||
double | maxDispl, | ||
double | forceConst | ||
) |
Constructor.
owner | pointer to the owning ForceField |
idx | index of the atom in the ForceField's positions |
minDispl | minimum displacement |
maxDispl | maximum displacement |
forceConst | force constant |
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overridedefault |
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inlineoverridevirtual |
return a copy
Implements ForceFields::ForceFieldContrib.
Definition at line 43 of file UFF/PositionConstraint.h.
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overridevirtual |
returns our contribution to the energy of a position
Implements ForceFields::ForceFieldContrib.
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overridevirtual |
calculates our contribution to the gradients of a position
Implements ForceFields::ForceFieldContrib.