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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.
 
double getEnergy (double *pos) const override
 returns our contribution to the energy of a position
 
void getGrad (double *pos, double *grad) const override
 calculates our contribution to the gradients of a position
 
BondStretchContribcopy () const override
 return a copy
 
- 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 {nullptr}
 our owning ForceField
 

Detailed Description

The bond-stretch term for MMFF.

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

Constructor & Destructor Documentation

◆ BondStretchContrib() [1/2]

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

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

◆ BondStretchContrib() [2/2]

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

◆ copy()

BondStretchContrib * ForceFields::MMFF::BondStretchContrib::copy ( ) const
inlineoverridevirtual

return a copy

Implements ForceFields::ForceFieldContrib.

Definition at line 43 of file MMFF/BondStretch.h.

◆ getEnergy()

double ForceFields::MMFF::BondStretchContrib::getEnergy ( double * pos) const
overridevirtual

returns our contribution to the energy of a position

Implements ForceFields::ForceFieldContrib.

◆ getGrad()

void ForceFields::MMFF::BondStretchContrib::getGrad ( double * pos,
double * grad ) const
overridevirtual

calculates our contribution to the gradients of a position

Implements ForceFields::ForceFieldContrib.


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