OBFFCalculation2 Class Reference

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

#include <openbabel/forcefield.h>

Inheritance diagram for OBFFCalculation2:
OBFFCalculation3 OBFFCalculation4

List of all members.

Public Member Functions

virtual ~OBFFCalculation2 ()
virtual void SetupPointers ()

Public Attributes

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 ~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 OBFFCalculation3, and OBFFCalculation4.


Member Data Documentation

double energy

Used to store the energy for this OBFFCalculation.

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:
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