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ForceFields::UFF::AngleConstraintContrib Class Reference

An angle range constraint modelled after a AngleBendContrib. More...

#include <AngleConstraint.h>

Inheritance diagram for ForceFields::UFF::AngleConstraintContrib:
ForceFields::ForceFieldContrib

Public Member Functions

 AngleConstraintContrib ()
 
 AngleConstraintContrib (ForceField *owner, unsigned int idx1, unsigned int idx2, unsigned int idx3, double minAngleDeg, double maxAngleDeg, double forceConst)
 Constructor.
 
 AngleConstraintContrib (ForceField *owner, unsigned int idx1, unsigned int idx2, unsigned int idx3, bool relative, double minAngleDeg, double maxAngleDeg, double forceConst)
 
 ~AngleConstraintContrib () override=default
 
double getEnergy (double *pos) const override
 returns our contribution to the energy of a position
 
void getGrad (double *pos, double *grad) const override
 calculates our contribution to the gradients of a position
 
AngleConstraintContribcopy () const override
 return a copy
 
- 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 {nullptr}
 our owning ForceField
 

Detailed Description

An angle range constraint modelled after a AngleBendContrib.

Definition at line 22 of file UFF/AngleConstraint.h.

Constructor & Destructor Documentation

◆ AngleConstraintContrib() [1/3]

ForceFields::UFF::AngleConstraintContrib::AngleConstraintContrib ( )
inline

Definition at line 25 of file UFF/AngleConstraint.h.

◆ AngleConstraintContrib() [2/3]

ForceFields::UFF::AngleConstraintContrib::AngleConstraintContrib ( ForceField owner,
unsigned int  idx1,
unsigned int  idx2,
unsigned int  idx3,
double  minAngleDeg,
double  maxAngleDeg,
double  forceConst 
)

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
minAngleminimum angle
maxAnglemaximum angle
forceConstforce Constant

◆ AngleConstraintContrib() [3/3]

ForceFields::UFF::AngleConstraintContrib::AngleConstraintContrib ( ForceField owner,
unsigned int  idx1,
unsigned int  idx2,
unsigned int  idx3,
bool  relative,
double  minAngleDeg,
double  maxAngleDeg,
double  forceConst 
)

◆ ~AngleConstraintContrib()

ForceFields::UFF::AngleConstraintContrib::~AngleConstraintContrib ( )
overridedefault

Member Function Documentation

◆ copy()

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

return a copy

Implements ForceFields::ForceFieldContrib.

Definition at line 51 of file UFF/AngleConstraint.h.

◆ getEnergy()

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

returns our contribution to the energy of a position

Implements ForceFields::ForceFieldContrib.

◆ getGrad()

void ForceFields::UFF::AngleConstraintContrib::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: