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ForceFields::UFF::TorsionConstraintContrib Class Reference

A dihedral angle range constraint modelled after a TorsionContrib. More...

#include <TorsionConstraint.h>

Inheritance diagram for ForceFields::UFF::TorsionConstraintContrib:
ForceFields::ForceFieldContrib

Public Member Functions

 TorsionConstraintContrib ()
 
 TorsionConstraintContrib (ForceField *owner, unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, double minDihedralDeg, double maxDihedralDeg, double forceConst)
 Constructor.
 
 TorsionConstraintContrib (ForceField *owner, unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, bool relative, double minDihedralDeg, double maxDihedralDeg, double forceConst)
 
 ~TorsionConstraintContrib () 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
 
TorsionConstraintContribcopy () 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

A dihedral angle range constraint modelled after a TorsionContrib.

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

Constructor & Destructor Documentation

◆ TorsionConstraintContrib() [1/3]

ForceFields::UFF::TorsionConstraintContrib::TorsionConstraintContrib ( )
inline

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

◆ TorsionConstraintContrib() [2/3]

ForceFields::UFF::TorsionConstraintContrib::TorsionConstraintContrib ( ForceField * owner,
unsigned int idx1,
unsigned int idx2,
unsigned int idx3,
unsigned int idx4,
double minDihedralDeg,
double maxDihedralDeg,
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
idx4index of atom4 in the ForceField's positions
minDihedralDegminimum dihedral angle
maxDihedralDegmaximum dihedral angle
forceConstforce Constant

◆ TorsionConstraintContrib() [3/3]

ForceFields::UFF::TorsionConstraintContrib::TorsionConstraintContrib ( ForceField * owner,
unsigned int idx1,
unsigned int idx2,
unsigned int idx3,
unsigned int idx4,
bool relative,
double minDihedralDeg,
double maxDihedralDeg,
double forceConst )

◆ ~TorsionConstraintContrib()

ForceFields::UFF::TorsionConstraintContrib::~TorsionConstraintContrib ( )
overridedefault

Member Function Documentation

◆ copy()

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

return a copy

Implements ForceFields::ForceFieldContrib.

Definition at line 52 of file UFF/TorsionConstraint.h.

◆ getEnergy()

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

returns our contribution to the energy of a position

Implements ForceFields::ForceFieldContrib.

◆ getGrad()

void ForceFields::UFF::TorsionConstraintContrib::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: