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DistGeom::FourthDimContrib Class Reference

#include <FourthDimContrib.h>

Inheritance diagram for DistGeom::FourthDimContrib:
ForceFields::ForceFieldContrib

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 FourthDimContribcopy () const
 return a copy More...
 
- Public Member Functions inherited from ForceFields::ForceFieldContrib
 ForceFieldContrib ()
 
 ForceFieldContrib (ForceFields::ForceField *owner)
 
virtual ~ForceFieldContrib ()
 

Additional Inherited Members

- Protected Attributes inherited from ForceFields::ForceFieldContrib
ForceFielddp_forceField
 our owning ForceField More...
 

Detailed Description

A term used in penalizing chirality violations

Definition at line 14 of file FourthDimContrib.h.

Constructor & Destructor Documentation

DistGeom::FourthDimContrib::FourthDimContrib ( )
inline

Definition at line 16 of file FourthDimContrib.h.

Referenced by copy().

DistGeom::FourthDimContrib::FourthDimContrib ( ForceFields::ForceField owner,
unsigned int  idx,
double  weight 
)
inline

Constructor.

Parameters
ownerpointer to the owning ForceField
idxthe index of the atom to be considered
weight(optional) the weight to be used for this contrib

Definition at line 25 of file FourthDimContrib.h.

References ForceFields::ForceField::dimension(), ForceFields::ForceFieldContrib::dp_forceField, and PRECONDITION.

Member Function Documentation

virtual FourthDimContrib* DistGeom::FourthDimContrib::copy ( ) const
inlinevirtual

return a copy

Implements ForceFields::ForceFieldContrib.

Definition at line 53 of file FourthDimContrib.h.

References FourthDimContrib().

double DistGeom::FourthDimContrib::getEnergy ( double *  pos) const
inlinevirtual

return the contribution of this contrib to the energy of a given state

Implements ForceFields::ForceFieldContrib.

Definition at line 34 of file FourthDimContrib.h.

References ForceFields::ForceField::dimension(), ForceFields::ForceFieldContrib::dp_forceField, and PRECONDITION.

void DistGeom::FourthDimContrib::getGrad ( double *  pos,
double *  grad 
) const
inlinevirtual

calculate the contribution of this contrib to the gradient at a given

Implements ForceFields::ForceFieldContrib.

Definition at line 45 of file FourthDimContrib.h.

References ForceFields::ForceField::dimension(), ForceFields::ForceFieldContrib::dp_forceField, and PRECONDITION.


The documentation for this class was generated from the following file: