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ForceFields::MMFF::VdWContrib Class Reference

the van der Waals term for MMFF More...

#include <Nonbonded.h>

Inheritance diagram for ForceFields::MMFF::VdWContrib:
ForceFields::ForceFieldContrib

Public Member Functions

 VdWContrib ()
 
 VdWContrib (ForceField *owner, unsigned int idx1, unsigned int idx2, const MMFFVdWRijstarEps *mmffVdWConstants)
 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 MMFF

Definition at line 23 of file MMFF/Nonbonded.h.

Constructor & Destructor Documentation

ForceFields::MMFF::VdWContrib::VdWContrib ( )
inline

Definition at line 25 of file MMFF/Nonbonded.h.

References getEnergy(), and getGrad().

Referenced by copy().

ForceFields::MMFF::VdWContrib::VdWContrib ( ForceField owner,
unsigned int  idx1,
unsigned int  idx2,
const MMFFVdWRijstarEps mmffVdWConstants 
)

Constructor.

Parameters
ownerpointer to the owning ForceField
idx1index of end1 in the ForceField's positions
idx2index of end2 in the ForceField's positions

Member Function Documentation

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

return a copy

Implements ForceFields::ForceFieldContrib.

Definition at line 38 of file MMFF/Nonbonded.h.

References VdWContrib().

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

returns our contribution to the energy of a position

Implements ForceFields::ForceFieldContrib.

Referenced by ForceFields::MMFF::EleContrib::EleContrib(), and VdWContrib().

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

calculates our contribution to the gradients of a position

Implements ForceFields::ForceFieldContrib.

Referenced by ForceFields::MMFF::EleContrib::EleContrib(), and VdWContrib().


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