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ForceFields::MMFF::StretchBendContrib Class Reference

The angle-bend term for MMFF. More...

#include <StretchBend.h>

Inheritance diagram for ForceFields::MMFF::StretchBendContrib:
ForceFields::ForceFieldContrib

Public Member Functions

 StretchBendContrib ()
 
 StretchBendContrib (ForceField *owner, const unsigned int idx1, const unsigned int idx2, const unsigned int idx3, const MMFFStbn *mmffStbnParams, const MMFFAngle *mmffAngleParams, const MMFFBond *mmffBondParams1, const MMFFBond *mmffBondParams2)
 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 StretchBendContribcopy () 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 angle-bend term for MMFF.

Definition at line 26 of file StretchBend.h.

Constructor & Destructor Documentation

ForceFields::MMFF::StretchBendContrib::StretchBendContrib ( )
inline

Definition at line 28 of file StretchBend.h.

References getEnergy(), and getGrad().

Referenced by copy().

ForceFields::MMFF::StretchBendContrib::StretchBendContrib ( ForceField owner,
const unsigned int  idx1,
const unsigned int  idx2,
const unsigned int  idx3,
const MMFFStbn mmffStbnParams,
const MMFFAngle mmffAngleParams,
const MMFFBond mmffBondParams1,
const MMFFBond mmffBondParams2 
)

Constructor.

The angle is between atom1 - atom2 - atom3

Parameters
ownerpointer to the owning ForceField
idx1index of atom1 in the ForceField's positions
idx2index of atom2 in the ForceField's positions
idx3index of atom3 in the ForceField's positions
angleTypeMMFF type of the angle (as an unsigned int)

Member Function Documentation

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

returns our contribution to the energy of a position

Implements ForceFields::ForceFieldContrib.

Referenced by StretchBendContrib().

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

calculates our contribution to the gradients of a position

Implements ForceFields::ForceFieldContrib.

Referenced by StretchBendContrib().


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