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ForceFields::MMFF::AngleBendContrib Class Reference

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

#include <AngleBend.h>

Inheritance diagram for ForceFields::MMFF::AngleBendContrib:
ForceFields::ForceFieldContrib

Public Member Functions

 AngleBendContrib ()
 
 AngleBendContrib (ForceField *owner, unsigned int idx1, unsigned int idx2, unsigned int idx3, const MMFFAngle *mmffAngleParams, const MMFFProp *mmffPropParamsCentralAtom)
 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 AngleBendContribcopy () 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 25 of file MMFF/AngleBend.h.

Constructor & Destructor Documentation

ForceFields::MMFF::AngleBendContrib::AngleBendContrib ( )
inline

Definition at line 27 of file MMFF/AngleBend.h.

References getEnergy(), and getGrad().

Referenced by copy().

ForceFields::MMFF::AngleBendContrib::AngleBendContrib ( ForceField owner,
unsigned int  idx1,
unsigned int  idx2,
unsigned int  idx3,
const MMFFAngle mmffAngleParams,
const MMFFProp mmffPropParamsCentralAtom 
)

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 AngleBendContrib* ForceFields::MMFF::AngleBendContrib::copy ( ) const
inlinevirtual

return a copy

Implements ForceFields::ForceFieldContrib.

Definition at line 44 of file MMFF/AngleBend.h.

References AngleBendContrib().

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

returns our contribution to the energy of a position

Implements ForceFields::ForceFieldContrib.

Referenced by AngleBendContrib().

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

calculates our contribution to the gradients of a position

Implements ForceFields::ForceFieldContrib.

Referenced by AngleBendContrib().


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