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ForceFields::MMFF::EleContrib Class Reference

the electrostatic term for MMFF More...

#include <Nonbonded.h>

Inheritance diagram for ForceFields::MMFF::EleContrib:
ForceFields::ForceFieldContrib

Public Member Functions

 EleContrib ()
 
 EleContrib (ForceField *owner, unsigned int idx1, unsigned int idx2, double chargeTerm, boost::uint8_t dielModel, bool is1_4)
 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 EleContribcopy () 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 electrostatic term for MMFF

Definition at line 47 of file MMFF/Nonbonded.h.

Constructor & Destructor Documentation

ForceFields::MMFF::EleContrib::EleContrib ( )
inline
ForceFields::MMFF::EleContrib::EleContrib ( ForceField owner,
unsigned int  idx1,
unsigned int  idx2,
double  chargeTerm,
boost::uint8_t  dielModel,
bool  is1_4 
)

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

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

returns our contribution to the energy of a position

Implements ForceFields::ForceFieldContrib.

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

calculates our contribution to the gradients of a position

Implements ForceFields::ForceFieldContrib.


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