OpenBabel::OBFFCalculation

OBFFCalculation Class Reference

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

#include <openbabel/forcefield.h>

List of all members.

Public Member Functions

 OBFFCalculation ()
virtual ~OBFFCalculation ()
virtual void Compute (bool gradients=true)
virtual double GetEnergy ()
virtual vector3 GetGradient (OBAtom *atom)

Public Attributes

double energy
vector3 grada
vector3 gradb
vector3 gradc
vector3 gradd
OBAtom * a
OBAtom * b
OBAtom * c
OBAtom * d

Detailed Description

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

Constructor & Destructor Documentation

OBFFCalculation (  )  [inline]

Constructor.

virtual ~OBFFCalculation (  )  [inline, virtual]

Destructor.

Member Function Documentation

virtual void Compute ( bool  gradients = true  )  [inline, virtual]

Compute the energy and gradients for this OBFFCalculation.

virtual double GetEnergy (  )  [inline, virtual]

Returns:
Energy for this OBFFCalculation (call Compute() first)

virtual vector3 GetGradient ( OBAtom *  atom  )  [inline, virtual]

Returns:
Gradient for this OBFFCalculation with respect to coordinates of atom (call Compute() first)

Member Data Documentation

double energy

Used to store the energy for this OBFFCalculation.

vector3 grada

Used to store the gradients for this OBFFCalculation.

vector3 gradb

vector3 gradc

vector3 gradd

OBAtom* a

Used to store the atoms for this OBFFCalculation.

OBAtom * b

OBAtom * c

OBAtom * d

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