BALL::MMFF94NonBonded Class Reference
[MMFF94 Force
Field.]
MMFF94 NonBonded (VdW +
Electrostatic) component. More...
#include <MMFF94NonBonded.h>
Inheritance diagram for BALL::MMFF94NonBonded:
[legend]
Public Member Functions |
|
| MMFF94NonBonded () | |
| Default constructor. |
|
| MMFF94NonBonded (ForceField &force_field) | |
| Constructor. |
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| MMFF94NonBonded (const MMFF94NonBonded &MMFF94_non_bonded) | |
| Copy constructor. |
|
| virtual | ~MMFF94NonBonded () |
| Destructor. |
|
| const MMFF94NonBonded & | operator= (const MMFF94NonBonded &anb) |
| Assignment operator. |
|
| virtual void | clear () |
| Clear method. |
|
| bool | operator== (const MMFF94NonBonded &anb) |
| Equality operator. |
|
| virtual bool | setup () throw (Exception::TooManyErrors) |
| Setup method. |
|
| virtual double | updateEnergy () |
| Calculates and returns the
component's energy. |
|
| virtual void | updateForces () |
| Calculates and returns the
component's forces. |
|
| virtual void | update () throw (Exception::TooManyErrors) |
| Update the pair list. |
|
|
virtual MolmecSupport::PairListAlgorithmType |
determineMethodOfAtomPairGeneration () |
| Computes the most efficient way to
calculate the non-bonded atom pairs. |
|
| const ForceField::PairVector & | getAtomPairs () const |
| const vector< NonBondedPairData > & | getNonBondedData () const |
| double | getVDWEnergy () const |
| double | getESEnergy () const |
Protected Attributes |
|
| double | es_energy_ |
| double | vdw_energy_ |
Detailed Description
MMFF94 NonBonded (VdW + Electrostatic) component.Member Function Documentation
| virtual void BALL::MMFF94NonBonded::update | ( | ) | throw (Exception::TooManyErrors)
[virtual] |
Update the pair list.
This method is called by the force field whenever ForceField::update is called. It is used to recalculate the nonbonded pair list.
Reimplemented from BALL::ForceFieldComponent.
