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ForceFields::UFF::InversionContrib Class Reference

The inversion term for the Universal Force Field. More...

#include <Inversion.h>

Inheritance diagram for ForceFields::UFF::InversionContrib:
ForceFields::ForceFieldContrib

Public Member Functions

 InversionContrib ()
 
 InversionContrib (ForceField *owner, unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, int at2AtomicNum, bool isCBoundToO, double oobForceScalingFactor=1.0)
 Constructor. More...
 
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 InversionContribcopy () 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

The inversion term for the Universal Force Field.

Definition at line 23 of file Inversion.h.

Constructor & Destructor Documentation

ForceFields::UFF::InversionContrib::InversionContrib ( )
inline

Definition at line 25 of file Inversion.h.

References getEnergy(), and getGrad().

Referenced by copy().

ForceFields::UFF::InversionContrib::InversionContrib ( ForceField owner,
unsigned int  idx1,
unsigned int  idx2,
unsigned int  idx3,
unsigned int  idx4,
int  at2AtomicNum,
bool  isCBoundToO,
double  oobForceScalingFactor = 1.0 
)

Constructor.

Parameters
ownerpointer to the owning ForceField
idx1index of atom1 in the ForceField's positions
idx2index of atom2 in the ForceField's positions
idx3index of atom3 in the ForceField's positions
idx4index of atom4 in the ForceField's positions
at2AtomicNumatomic number for atom 2
isCBoundToOboolean flag; true if atom 2 is sp2 carbon bound to sp2 oxygen

Member Function Documentation

virtual InversionContrib* ForceFields::UFF::InversionContrib::copy ( ) const
inlinevirtual
double ForceFields::UFF::InversionContrib::getEnergy ( double *  pos) const
virtual

returns our contribution to the energy of a position

Implements ForceFields::ForceFieldContrib.

Referenced by InversionContrib().

void ForceFields::UFF::InversionContrib::getGrad ( double *  pos,
double *  grad 
) const
virtual

calculates our contribution to the gradients of a position

Implements ForceFields::ForceFieldContrib.

Referenced by InversionContrib().


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