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

OBAtomc
int idx_c
double * pos_c
double force_c [3]
double energy
OBAtoma
OBAtomb
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

virtual ~OBFFCalculation3 (  )  [inline, virtual]

Destructor.


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.


Member Data Documentation

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]


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