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ForceFields::UFF::vdWContrib Class Reference

the van der Waals term for the Universal Force Field More...

#include <Nonbonded.h>

Inheritance diagram for ForceFields::UFF::vdWContrib:
ForceFields::ForceFieldContrib

Public Member Functions

 vdWContrib ()
 
 vdWContrib (ForceField *owner, unsigned int idx1, unsigned int idx2, const AtomicParams *at1Params, const AtomicParams *at2Params, double threshMultiplier=10.0)
 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 vdWContribcopy () 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 van der Waals term for the Universal Force Field

The Distance Threshold For the sake of efficiency, each vdwContrib maintains a threshold distance. When the distance between the two atoms exceeds this threshold, the vdwContrib makes no contribution to either the energy or the gradient.

The threshold is set to a multiple of the vdW distance's preferred length. This multiplier can be supplied to the constructor.

Definition at line 30 of file UFF/Nonbonded.h.

Constructor & Destructor Documentation

ForceFields::UFF::vdWContrib::vdWContrib ( )
inline

Definition at line 32 of file UFF/Nonbonded.h.

References getEnergy(), and getGrad().

Referenced by copy().

ForceFields::UFF::vdWContrib::vdWContrib ( ForceField owner,
unsigned int  idx1,
unsigned int  idx2,
const AtomicParams at1Params,
const AtomicParams at2Params,
double  threshMultiplier = 10.0 
)

Constructor.

Parameters
ownerpointer to the owning ForceField
idx1index of end1 in the ForceField's positions
idx2index of end2 in the ForceField's positions
at1Paramspointer to the parameters for end1
at2Paramspointer to the parameters for end2
threshMultiplier(optional) multiplier for the threshold calculation. See class documentation for details.

Member Function Documentation

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

returns our contribution to the energy of a position

Implements ForceFields::ForceFieldContrib.

Referenced by vdWContrib().

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

calculates our contribution to the gradients of a position

Implements ForceFields::ForceFieldContrib.

Referenced by vdWContrib().


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