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RDKit
Open-source cheminformatics and machine learning.
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#include <FourthDimContrib.h>
Public Member Functions | |
FourthDimContrib () | |
FourthDimContrib (ForceFields::ForceField *owner, unsigned int idx, double weight) | |
Constructor. More... | |
double | getEnergy (double *pos) const |
return the contribution of this contrib to the energy of a given state More... | |
void | getGrad (double *pos, double *grad) const |
calculate the contribution of this contrib to the gradient at a given More... | |
virtual FourthDimContrib * | copy () const |
return a copy More... | |
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ForceFieldContrib () | |
ForceFieldContrib (ForceFields::ForceField *owner) | |
virtual | ~ForceFieldContrib () |
Additional Inherited Members | |
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ForceField * | dp_forceField |
our owning ForceField More... | |
A term used in penalizing chirality violations
Definition at line 15 of file FourthDimContrib.h.
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inline |
Definition at line 17 of file FourthDimContrib.h.
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inline |
Constructor.
owner | pointer to the owning ForceField |
idx | the index of the atom to be considered |
weight | (optional) the weight to be used for this contrib |
Definition at line 26 of file FourthDimContrib.h.
References ForceFields::ForceField::dimension(), and PRECONDITION.
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inlinevirtual |
return a copy
Implements ForceFields::ForceFieldContrib.
Definition at line 54 of file FourthDimContrib.h.
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inlinevirtual |
return the contribution of this contrib to the energy of a given state
Implements ForceFields::ForceFieldContrib.
Definition at line 35 of file FourthDimContrib.h.
References PRECONDITION.
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inlinevirtual |
calculate the contribution of this contrib to the gradient at a given
Implements ForceFields::ForceFieldContrib.
Definition at line 46 of file FourthDimContrib.h.
References PRECONDITION.