BALL::StretchComponent Class Reference
#include <BALL/MOLMEC/COMMON/stretchComponent.h>
Public Member Functions | |
| StretchComponent () | |
| StretchComponent (ForceField &force_field) | |
| virtual | ~StretchComponent () |
Accessors | |
| virtual double | updateEnergy () |
| virtual void | updateForces () |
Protected Attributes | |
| std::vector < QuadraticBondStretch::Data > | stretch_ |
| QuadraticBondStretch | stretch_parameters_ |
Detailed Description
A ForceField component implementing the harmonic potential used by Amber and CHARMM
Definition at line 30 of file stretchComponent.h.
Constructor & Destructor Documentation
| BALL::StretchComponent::StretchComponent | ( | ) |
Default Constructor
| BALL::StretchComponent::StretchComponent | ( | ForceField & | force_field | ) |
Detailed Constructor
| virtual BALL::StretchComponent::~StretchComponent | ( | ) | [virtual] |
Destructor.
Member Function Documentation
| virtual double BALL::StretchComponent::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::StretchComponent::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
std::vector<QuadraticBondStretch::Data> BALL::StretchComponent::stretch_ [protected] |
Definition at line 75 of file stretchComponent.h.
Definition at line 79 of file stretchComponent.h.
