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ForceFields::CrystalFF::TorsionAngleContribM6 Class Reference

the torsion term for multiplicity m = 1 - 6 More...

#include <TorsionAngleM6.h>

Inheritance diagram for ForceFields::CrystalFF::TorsionAngleContribM6:
ForceFields::ForceFieldContrib

Public Member Functions

 TorsionAngleContribM6 ()
 
 TorsionAngleContribM6 (ForceFields::ForceField *owner, unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, const std::vector< double > &V, const std::vector< int > &signs)
 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 TorsionAngleContribM6copy () 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 torsion term for multiplicity m = 1 - 6

Definition at line 32 of file TorsionAngleM6.h.

Constructor & Destructor Documentation

ForceFields::CrystalFF::TorsionAngleContribM6::TorsionAngleContribM6 ( )
inline

Definition at line 34 of file TorsionAngleM6.h.

ForceFields::CrystalFF::TorsionAngleContribM6::TorsionAngleContribM6 ( ForceFields::ForceField owner,
unsigned int  idx1,
unsigned int  idx2,
unsigned int  idx3,
unsigned int  idx4,
const std::vector< double > &  V,
const std::vector< int > &  signs 
)

Constructor.

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)

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
idx4index of atom4 in the ForceField's positions
Vlist of 6 force constants
signslist of 6 signs (+1 or -1)

Member Function Documentation

virtual TorsionAngleContribM6* ForceFields::CrystalFF::TorsionAngleContribM6::copy ( ) const
inlinevirtual

return a copy

Implements ForceFields::ForceFieldContrib.

Definition at line 56 of file TorsionAngleM6.h.

References ForceFields::CrystalFF::calcTorsionEnergyM6().

double ForceFields::CrystalFF::TorsionAngleContribM6::getEnergy ( double *  pos) const
virtual

returns our contribution to the energy of a position

Implements ForceFields::ForceFieldContrib.

void ForceFields::CrystalFF::TorsionAngleContribM6::getGrad ( double *  pos,
double *  grad 
) const
virtual

calculates our contribution to the gradients of a position

Implements ForceFields::ForceFieldContrib.


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