BALL::AmberStretch Class Reference
[AMBER Force Field.]
#include <BALL/MOLMEC/AMBER/amberStretch.h>
Inheritance diagram for BALL::AmberStretch:
Public Member Functions | |
Constructors and Destructors | |
| AmberStretch () | |
| AmberStretch (ForceField &force_field) | |
| AmberStretch (const AmberStretch &amber_stretch) | |
| virtual | ~AmberStretch () |
Setup Methods | |
| virtual bool | setup () throw (Exception::TooManyErrors) |
Accessors | |
| virtual double | updateEnergy () |
| virtual void | updateForces () |
| virtual void | update () throw (Exception::TooManyErrors) |
Private Attributes | |
| std::vector < QuadraticBondStretch::Data > | stretch_ |
| QuadraticBondStretch | stretch_parameters_ |
Detailed Description
Amber bond stretch component
Constructor & Destructor Documentation
| BALL::AmberStretch::AmberStretch | ( | ) |
Default constructor.
| BALL::AmberStretch::AmberStretch | ( | ForceField & | force_field | ) |
Constructor.
| BALL::AmberStretch::AmberStretch | ( | const AmberStretch & | amber_stretch | ) |
Copy constructor
| virtual BALL::AmberStretch::~AmberStretch | ( | ) | [virtual] |
Destructor.
Member Function Documentation
| virtual bool BALL::AmberStretch::setup | ( | ) | throw (Exception::TooManyErrors) [virtual] |
Setup method.
Reimplemented from BALL::ForceFieldComponent.
| virtual void BALL::AmberStretch::update | ( | ) | throw (Exception::TooManyErrors) [virtual] |
Update the bond list.
Reimplemented from BALL::ForceFieldComponent.
| virtual double BALL::AmberStretch::updateEnergy | ( | ) | [virtual] |
Calculates and returns the component's energy.
Reimplemented from BALL::ForceFieldComponent.
| virtual void BALL::AmberStretch::updateForces | ( | ) | [virtual] |
Calculates and returns the component's forces.
Reimplemented from BALL::ForceFieldComponent.
Member Data Documentation
std::vector<QuadraticBondStretch::Data> BALL::AmberStretch::stretch_ [private] |