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ForceFields::MMFF::PositionConstraintContrib Class Reference

A position constraint of the type 0.5k * deltaX^2. More...

#include <PositionConstraint.h>

Inheritance diagram for ForceFields::MMFF::PositionConstraintContrib:
ForceFields::ForceFieldContrib

Public Member Functions

 PositionConstraintContrib ()
 
 PositionConstraintContrib (ForceField *owner, unsigned int idx, double maxDispl, double forceConst)
 Constructor. More...
 
 ~PositionConstraintContrib ()
 
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 PositionConstraintContribcopy () 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 position constraint of the type 0.5k * deltaX^2.

Definition at line 22 of file MMFF/PositionConstraint.h.

Constructor & Destructor Documentation

ForceFields::MMFF::PositionConstraintContrib::PositionConstraintContrib ( )
inline

Definition at line 24 of file MMFF/PositionConstraint.h.

Referenced by copy().

ForceFields::MMFF::PositionConstraintContrib::PositionConstraintContrib ( ForceField owner,
unsigned int  idx,
double  maxDispl,
double  forceConst 
)

Constructor.

Parameters
ownerpointer to the owning ForceField
idxindex of the atom in the ForceField's positions
minDisplminimum displacement
maxDisplmaximum displacement
forceConstforce constant
ForceFields::MMFF::PositionConstraintContrib::~PositionConstraintContrib ( )
inline

Definition at line 37 of file MMFF/PositionConstraint.h.

References getEnergy(), and getGrad().

Member Function Documentation

virtual PositionConstraintContrib* ForceFields::MMFF::PositionConstraintContrib::copy ( ) const
inlinevirtual

return a copy

Implements ForceFields::ForceFieldContrib.

Definition at line 41 of file MMFF/PositionConstraint.h.

References PositionConstraintContrib().

double ForceFields::MMFF::PositionConstraintContrib::getEnergy ( double *  pos) const
virtual

returns our contribution to the energy of a position

Implements ForceFields::ForceFieldContrib.

Referenced by ~PositionConstraintContrib().

void ForceFields::MMFF::PositionConstraintContrib::getGrad ( double *  pos,
double *  grad 
) const
virtual

calculates our contribution to the gradients of a position

Implements ForceFields::ForceFieldContrib.

Referenced by ~PositionConstraintContrib().


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