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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.
 
double getEnergy (double *pos) const override
 returns our contribution to the energy of a position
 
void getGrad (double *pos, double *grad) const override
 calculates our contribution to the gradients of a position
 
OopBendContribcopy () const override
 return a copy
 
- 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 {nullptr}
 our owning ForceField
 

Detailed Description

the out-of-plane term for MMFF

Definition at line 24 of file OopBend.h.

Constructor & Destructor Documentation

◆ OopBendContrib() [1/2]

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

Definition at line 26 of file OopBend.h.

◆ OopBendContrib() [2/2]

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

◆ copy()

OopBendContrib * ForceFields::MMFF::OopBendContrib::copy ( ) const
inlineoverridevirtual

return a copy

Implements ForceFields::ForceFieldContrib.

Definition at line 43 of file OopBend.h.

◆ getEnergy()

double ForceFields::MMFF::OopBendContrib::getEnergy ( double *  pos) const
overridevirtual

returns our contribution to the energy of a position

Implements ForceFields::ForceFieldContrib.

◆ getGrad()

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

calculates our contribution to the gradients of a position

Implements ForceFields::ForceFieldContrib.


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