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

A dihedral angle range constraint modelled after a TorsionContrib.

Definition at line 21 of file UFF/TorsionConstraint.h.

Constructor & Destructor Documentation

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

Definition at line 23 of file UFF/TorsionConstraint.h.

Referenced by copy().

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

Definition at line 47 of file UFF/TorsionConstraint.h.

References getEnergy(), and getGrad().

Member Function Documentation

virtual TorsionConstraintContrib* ForceFields::UFF::TorsionConstraintContrib::copy ( ) const
inlinevirtual

return a copy

Implements ForceFields::ForceFieldContrib.

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

References TorsionConstraintContrib().

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

returns our contribution to the energy of a position

Implements ForceFields::ForceFieldContrib.

Referenced by ~TorsionConstraintContrib().

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

calculates our contribution to the gradients of a position

Implements ForceFields::ForceFieldContrib.

Referenced by ~TorsionConstraintContrib().


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