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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 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...
 
InversionContribcopy () 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 ForceFieldContribcopy () const =0
 return a copy More...
 

Additional Inherited Members

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

Detailed Description

The inversion term for the Universal Force Field.

Definition at line 22 of file Inversion.h.

Constructor & Destructor Documentation

◆ InversionContrib() [1/2]

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

Definition at line 24 of file Inversion.h.

◆ InversionContrib() [2/2]

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

◆ copy()

InversionContrib * ForceFields::UFF::InversionContrib::copy ( ) const
inlineoverridevirtual

return a copy

Implements ForceFields::ForceFieldContrib.

Definition at line 44 of file Inversion.h.

◆ getEnergy()

double ForceFields::UFF::InversionContrib::getEnergy ( double *  pos) const
overridevirtual

returns our contribution to the energy of a position

Implements ForceFields::ForceFieldContrib.

◆ getGrad()

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

calculates our contribution to the gradients of a position

Implements ForceFields::ForceFieldContrib.


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