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ForceFields::MMFF::OopBendContrib Class Reference

the out-of-plane term for MMFF More...

#include <OopBend.h>

Inheritance diagram for ForceFields::MMFF::OopBendContrib:
ForceFields::ForceFieldContrib

Public Member Functions

 OopBendContrib ()
 
 OopBendContrib (ForceField *owner, unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, const MMFFOop *mmffOopParams)
 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 OopBendContribcopy () 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 out-of-plane term for MMFF

Definition at line 23 of file OopBend.h.

Constructor & Destructor Documentation

ForceFields::MMFF::OopBendContrib::OopBendContrib ( )
inline

Definition at line 25 of file OopBend.h.

References getEnergy(), and getGrad().

Referenced by copy().

ForceFields::MMFF::OopBendContrib::OopBendContrib ( ForceField owner,
unsigned int  idx1,
unsigned int  idx2,
unsigned int  idx3,
unsigned int  idx4,
const MMFFOop mmffOopParams 
)

Constructor.

The Wilson angle is between the vector formed by atom2-atom4 and the angle formed by atom1-atom2-atom3

\param owner       pointer to the owning ForceField
\param idx1        index of atom1 in the ForceField's positions
\param idx2        index of atom2 in the ForceField's positions
\param idx3        index of atom3 in the ForceField's positions
\param idx4        index of atom4 in the ForceField's positions

Member Function Documentation

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

returns our contribution to the energy of a position

Implements ForceFields::ForceFieldContrib.

Referenced by OopBendContrib().

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

calculates our contribution to the gradients of a position

Implements ForceFields::ForceFieldContrib.

Referenced by OopBendContrib().


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