OBFFCalculation3 Class Reference

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

#include <openbabel/forcefield.h>

Inheritance diagram for OBFFCalculation3:

List of all members.

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]

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Detailed Description

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

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Constructor & Destructor Documentation

virtual ~OBFFCalculation3

(

)

[inline, virtual]

Destructor.

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Member Function Documentation

virtual void SetupPointers

(

)

[inline, virtual]

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.

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Member Data Documentation

OBAtom* c

Used to store the atoms for this OBFFCalculation.

int idx_c

Used to store the index of atoms for this OBFFCalculation.

double* pos_c

Pointer to atom coordinates as double[3].

double force_c[3]

Pointer to atom forces.

double energy [inherited]

Used to store the energy for this OBFFCalculation.

OBAtom* a [inherited]

Used to store the atoms for this OBFFCalculation.

OBAtom * b [inherited]

int idx_a [inherited]

Used to store the index of atoms for this OBFFCalculation.

int idx_b [inherited]

double* pos_a [inherited]

Pointer to atom coordinates as double[3].

double * pos_b [inherited]

double force_a[3] [inherited]

Pointer to atom forces.

double force_b[3] [inherited]

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

• forcefield.h