BALL::BendComponent Class Reference
[AMBER Force Field.]
#include <BALL/MOLMEC/COMMON/bendComponent.h>
Inheritance diagram for BALL::BendComponent:
Public Member Functions | |
Constructors and Destructors | |
| BendComponent () | |
| BendComponent (ForceField &force_field) | |
| virtual | ~BendComponent () |
Accessors | |
| virtual double | updateEnergy () |
| virtual void | updateForces () |
Protected Attributes | |
| vector< QuadraticAngleBend::Data > | bend_ |
| QuadraticAngleBend | bend_parameters_ |
Detailed Description
Amber bond stretch component
Definition at line 28 of file bendComponent.h.
Constructor & Destructor Documentation
| BALL::BendComponent::BendComponent | ( | ) |
Default constructor.
| BALL::BendComponent::BendComponent | ( | ForceField & | force_field | ) |
Detailed Constructor.
| virtual BALL::BendComponent::~BendComponent | ( | ) | [virtual] |
Destructor.
Member Function Documentation
| virtual double BALL::BendComponent::updateEnergy | ( | ) | [virtual] |
Returns the energy of the force field component. The current energy for this force field component is being calculated and returned in units of kJ/mol.
- If the component isn't assigned to a ForceField object, zero is returned.
Reimplemented from BALL::ForceFieldComponent.
| virtual void BALL::BendComponent::updateForces | ( | ) | [virtual] |
Updates the atomic forces in the force field. The forces created by this ForceFieldComponent are calculated for each atom and updated in the corresponding array (forces) of the ForceField instance this component is assigned to.
Reimplemented from BALL::ForceFieldComponent.
Member Data Documentation
vector<QuadraticAngleBend::Data> BALL::BendComponent::bend_ [protected] |
Definition at line 78 of file bendComponent.h.
Definition at line 80 of file bendComponent.h.
