OBFFCalculation2 Class Reference

#include <openbabel/forcefield.h>

Inheritance diagram for OBFFCalculation2:

Public Member Functions
virtual	~OBFFCalculation2 ()
virtual void	SetupPointers ()

Public Attributes
double	energy
OBAtom *	a
OBAtom *	b
int	idx_a
int	idx_b
double *	pos_a
double *	pos_b
double	force_a [3]
double	force_b [3]

Detailed Description

Internal class for OBForceField to hold energy and gradient calculations on specific force fields.

Constructor & Destructor Documentation

~OBFFCalculation2()

virtual ~OBFFCalculation2 ( )

inlinevirtual

Destructor.

Member Function Documentation

SetupPointers()

virtual void SetupPointers ( )

inlinevirtual

Returns

Setup pointers to atom positions and forces (To be called while setting up calculations). Sets optimized to true.

Reimplemented in OBFFCalculation4, and OBFFCalculation3.

Member Data Documentation

energy

double energy

Used to store the energy for this OBFFCalculation.

a

OBAtom* a

Used to store the atoms for this OBFFCalculation.

b

OBAtom * b

idx_a

int idx_a

Used to store the index of atoms for this OBFFCalculation.

idx_b

int idx_b

pos_a

double* pos_a

Pointer to atom coordinates as double[3].

pos_b

double * pos_b

force_a

double force_a[3]

Pointer to atom forces.

force_b

double force_b[3]

---

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

• forcefield.h