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ForceFields::MMFF::BondStretchContrib Class Reference

The bond-stretch term for MMFF. More...

#include <BondStretch.h>

Inheritance diagram for ForceFields::MMFF::BondStretchContrib:
ForceFields::ForceFieldContrib

Public Member Functions

 BondStretchContrib ()
 
 BondStretchContrib (ForceField *owner, const unsigned int idx1, const unsigned int idx2, const MMFFBond *mmffBondParams)
 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 MMFF.

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

Constructor & Destructor Documentation

ForceFields::MMFF::BondStretchContrib::BondStretchContrib ( )
inline

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

References getEnergy(), and getGrad().

Referenced by copy().

ForceFields::MMFF::BondStretchContrib::BondStretchContrib ( ForceField owner,
const unsigned int  idx1,
const unsigned int  idx2,
const MMFFBond mmffBondParams 
)

Constructor.

Parameters
ownerpointer to the owning ForceField
idx1index of end1 in the ForceField's positions
idx2index of end2 in the ForceField's positions
bondTypeMMFF94 type of the bond (as an unsigned int)
end1Paramspointer to the parameters for end1
end2Paramspointer to the parameters for end2

Member Function Documentation

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

returns our contribution to the energy of a position

Implements ForceFields::ForceFieldContrib.

Referenced by BondStretchContrib().

void ForceFields::MMFF::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: