OBFFCalculation Class Reference
Internal class for OBForceField to hold energy and gradient calculations on specific force fields. More...
#include <openbabel/forcefield.h>
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:
- 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.
Used to store the gradients for this OBFFCalculation.
Used to store the atoms for this OBFFCalculation.
The documentation for this class was generated from the following file:
