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ForceFields::UFF::BondStretchContrib Class Reference

The bond-stretch term for the Universal Force Field. More...

#include <BondStretch.h>

Inheritance diagram for ForceFields::UFF::BondStretchContrib:
ForceFields::ForceFieldContrib

Public Member Functions

 BondStretchContrib ()
 
 BondStretchContrib (ForceField *owner, unsigned int idx1, unsigned int idx2, double bondOrder, const AtomicParams *end1Params, const AtomicParams *end2Params)
 Constructor. More...
 
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 BondStretchContribcopy () 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

The bond-stretch term for the Universal Force Field.

Definition at line 19 of file UFF/BondStretch.h.

Constructor & Destructor Documentation

ForceFields::UFF::BondStretchContrib::BondStretchContrib ( )
inline

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

References getEnergy(), and getGrad().

Referenced by copy().

ForceFields::UFF::BondStretchContrib::BondStretchContrib ( ForceField owner,
unsigned int  idx1,
unsigned int  idx2,
double  bondOrder,
const AtomicParams end1Params,
const AtomicParams end2Params 
)

Constructor.

Parameters
ownerpointer to the owning ForceField
idx1index of end1 in the ForceField's positions
idx2index of end2 in the ForceField's positions
bondOrderorder of the bond (as a double)
end1Paramspointer to the parameters for end1
end2Paramspointer to the parameters for end2

Member Function Documentation

virtual BondStretchContrib* ForceFields::UFF::BondStretchContrib::copy ( ) const
inlinevirtual
double ForceFields::UFF::BondStretchContrib::getEnergy ( double *  pos) const
virtual

returns our contribution to the energy of a position

Implements ForceFields::ForceFieldContrib.

Referenced by BondStretchContrib().

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

calculates our contribution to the gradients of a position

Implements ForceFields::ForceFieldContrib.

Referenced by BondStretchContrib().


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