BALL::AmberTorsion Class Reference
[AMBER Force Field.]
#include <BALL/MOLMEC/AMBER/amberTorsion.h>
Inheritance diagram for BALL::AmberTorsion:
Classes | |
| struct | SingleAmberTorsion |
Public Member Functions | |
Constructors and Destructors | |
| AmberTorsion () | |
| AmberTorsion (ForceField &force_field) | |
| AmberTorsion (const AmberTorsion &amber_stretch) | |
| virtual | ~AmberTorsion () |
Setup Methods | |
| virtual bool | setup () throw (Exception::TooManyErrors) |
Accessors | |
| virtual double | updateEnergy () |
| virtual void | updateForces () |
Private Attributes | |
| vector< SingleAmberTorsion > | torsion_ |
| CosineTorsion | torsion_parameters_ |
| CosineTorsion | improper_parameters_ |
| ParameterSection | impropers_ |
Detailed Description
Amber bond stretch component
Definition at line 31 of file amberTorsion.h.
Constructor & Destructor Documentation
| BALL::AmberTorsion::AmberTorsion | ( | ) |
Default constructor.
| BALL::AmberTorsion::AmberTorsion | ( | ForceField & | force_field | ) |
Constructor.
| BALL::AmberTorsion::AmberTorsion | ( | const AmberTorsion & | amber_stretch | ) |
Copy constructor
| virtual BALL::AmberTorsion::~AmberTorsion | ( | ) | [virtual] |
Destructor.
Member Function Documentation
| virtual bool BALL::AmberTorsion::setup | ( | ) | throw (Exception::TooManyErrors) [virtual] |
Setup method.
Reimplemented from BALL::ForceFieldComponent.
| virtual double BALL::AmberTorsion::updateEnergy | ( | ) | [virtual] |
Calculates and returns the component's energy.
Reimplemented from BALL::ForceFieldComponent.
| virtual void BALL::AmberTorsion::updateForces | ( | ) | [virtual] |
Calculates and returns the component's forces.
Reimplemented from BALL::ForceFieldComponent.
Member Data Documentation
Definition at line 140 of file amberTorsion.h.
Definition at line 142 of file amberTorsion.h.
vector<SingleAmberTorsion> BALL::AmberTorsion::torsion_ [private] |
Definition at line 136 of file amberTorsion.h.
Definition at line 138 of file amberTorsion.h.
