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DistGeom::ChiralViolationContrib Class Reference

#include <ChiralViolationContrib.h>

Inheritance diagram for DistGeom::ChiralViolationContrib:
ForceFields::ForceFieldContrib

Public Member Functions

 ChiralViolationContrib ()
 
 ChiralViolationContrib (ForceFields::ForceField *owner, const ChiralSet *cset, double weight=1.0)
 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 ChiralViolationContribcopy () const
 return a copy More...
 
- Public Member Functions inherited from ForceFields::ForceFieldContrib
 ForceFieldContrib ()
 
 ForceFieldContrib (ForceFields::ForceField *owner)
 
virtual ~ForceFieldContrib ()
 

Static Public Member Functions

static double calcChiralVolume (unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, const double *pos, unsigned int dim)
 
static double calcChiralVolume (unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, const RDGeom::PointPtrVect &pts)
 

Additional Inherited Members

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

Detailed Description

A term to capture the violation of chirality at an atom center

Definition at line 15 of file ChiralViolationContrib.h.

Constructor & Destructor Documentation

DistGeom::ChiralViolationContrib::ChiralViolationContrib ( )
inline

Definition at line 17 of file ChiralViolationContrib.h.

References getEnergy(), and getGrad().

Referenced by copy().

DistGeom::ChiralViolationContrib::ChiralViolationContrib ( ForceFields::ForceField owner,
const ChiralSet cset,
double  weight = 1.0 
)

Constructor.

Parameters
ownerpointer to the owning forcefield
cseta chiral set containing the four chiral atom ids (in sequence) and the upper and lower limits on the signed chiral volume
weight(optional) the weight to be used for this contrib

Member Function Documentation

static double DistGeom::ChiralViolationContrib::calcChiralVolume ( unsigned int  idx1,
unsigned int  idx2,
unsigned int  idx3,
unsigned int  idx4,
const double *  pos,
unsigned int  dim 
)
inlinestatic
static double DistGeom::ChiralViolationContrib::calcChiralVolume ( unsigned int  idx1,
unsigned int  idx2,
unsigned int  idx3,
unsigned int  idx4,
const RDGeom::PointPtrVect pts 
)
inlinestatic
virtual ChiralViolationContrib* DistGeom::ChiralViolationContrib::copy ( ) const
inlinevirtual

return a copy

Implements ForceFields::ForceFieldContrib.

Definition at line 44 of file ChiralViolationContrib.h.

References ChiralViolationContrib().

double DistGeom::ChiralViolationContrib::getEnergy ( double *  pos) const
virtual

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

Implements ForceFields::ForceFieldContrib.

Referenced by ChiralViolationContrib().

void DistGeom::ChiralViolationContrib::getGrad ( double *  pos,
double *  grad 
) const
virtual

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

Implements ForceFields::ForceFieldContrib.

Referenced by ChiralViolationContrib().


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