OBFFCalculation3 Class Reference

#include <openbabel/forcefield.h>

Inheritance diagram for OBFFCalculation3:

Public Member Functions
virtual	~OBFFCalculation3 ()
virtual void	SetupPointers ()

Public Attributes
OBAtom *	c
int	idx_c
double *	pos_c
double	force_c [3]
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

~OBFFCalculation3()

virtual ~OBFFCalculation3 ( )

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 from OBFFCalculation2.

Reimplemented in OBFFCalculation4.

Member Data Documentation

c

OBAtom* c

Used to store the atoms for this OBFFCalculation.

idx_c

int idx_c

Used to store the index of atoms for this OBFFCalculation.

pos_c

double* pos_c

Pointer to atom coordinates as double[3].

force_c

double force_c[3]

Pointer to atom forces.

energy

double energy

inherited

Used to store the energy for this OBFFCalculation.

a

OBAtom* a

inherited

Used to store the atoms for this OBFFCalculation.

b

OBAtom * b

inherited

idx_a

int idx_a

inherited

Used to store the index of atoms for this OBFFCalculation.

idx_b

int idx_b

inherited

pos_a

double* pos_a

inherited

Pointer to atom coordinates as double[3].

pos_b

double * pos_b

inherited

force_a

double force_a[3]

inherited

Pointer to atom forces.

force_b

double force_b[3]

inherited

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

• forcefield.h