OBFFCalculation2 Class Reference

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Public Member Functions | Public Attributes
OBFFCalculation2 Class Reference

`#include <openbabel/forcefield.h>`

Inheritance diagram for OBFFCalculation2:
[legend]

List of all members.

## 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

virtual ~OBFFCalculation2 | ( |  | ) | `[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 in OBFFCalculation4, and OBFFCalculation3.

## Member Data Documentation

double energy

Used to store the energy for this OBFFCalculation.

OBAtom* a

Used to store the atoms for this OBFFCalculation.

OBAtom * b

int idx_a

Used to store the index of atoms for this OBFFCalculation.

int idx_b

double* pos_a

Pointer to atom coordinates as double[3].

double * pos_b

double force_a[3]

Pointer to atom forces.

double force_b[3]

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

- forcefield.h

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