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:
Public Member Functions | |
| virtual | ~OBFFCalculation3 () |
| virtual void | SetupPointers () |
Public Attributes | |
| OBAtom * | c |
| int | idx_c |
| double * | pos_c |
| double | force_c [3] |
| 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 ~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
| 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.
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:
