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ForceFields::MMFF::TorsionAngleContrib Class Reference

the torsion term for MMFF More...

#include <TorsionAngle.h>

Inheritance diagram for ForceFields::MMFF::TorsionAngleContrib:

Public Member Functions

 TorsionAngleContrib ()
 TorsionAngleContrib (ForceField *owner, unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, const MMFFTor *mmffTorParams)
 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 TorsionAngleContribcopy () 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
 our owning ForceField More...

Detailed Description

the torsion term for MMFF

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

Constructor & Destructor Documentation

ForceFields::MMFF::TorsionAngleContrib::TorsionAngleContrib ( )

Definition at line 29 of file MMFF/TorsionAngle.h.

ForceFields::MMFF::TorsionAngleContrib::TorsionAngleContrib ( ForceField owner,
unsigned int  idx1,
unsigned int  idx2,
unsigned int  idx3,
unsigned int  idx4,
const MMFFTor mmffTorParams 


The torsion is between atom1 - atom2 - atom3 - atom4 (i.e the angle between bond atom1-atom2 and bond atom3-atom4 while looking down bond atom2-atom3)

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
idx4index of atom4 in the ForceField's positions
torsionTypeMMFF type of the torsional bond between atoms 2 and 3

Member Function Documentation

double ForceFields::MMFF::TorsionAngleContrib::getEnergy ( double *  pos) const

returns our contribution to the energy of a position

Implements ForceFields::ForceFieldContrib.

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

calculates our contribution to the gradients of a position

Implements ForceFields::ForceFieldContrib.

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