BALL::CharmmBend Class Reference
[CHARMM Force Field.]
#include <BALL/MOLMEC/CHARMM/charmmBend.h>
Inheritance diagram for BALL::CharmmBend:
Public Member Functions | |
Constructors and Destructors | |
| CharmmBend () | |
| CharmmBend (ForceField &force_field) | |
| CharmmBend (const CharmmBend &charmm_stretch) | |
| virtual | ~CharmmBend () |
Setup Methods | |
| virtual bool | setup () throw (Exception::TooManyErrors) |
Accessors | |
| virtual double | updateEnergy () |
| virtual void | updateForces () |
Private Attributes | |
| vector< QuadraticAngleBend::Data > | bend_ |
| QuadraticAngleBend | bend_parameters_ |
Detailed Description
Charmm bond stretch component
Constructor & Destructor Documentation
| BALL::CharmmBend::CharmmBend | ( | ) |
Default constructor.
| BALL::CharmmBend::CharmmBend | ( | ForceField & | force_field | ) |
Constructor.
| BALL::CharmmBend::CharmmBend | ( | const CharmmBend & | charmm_stretch | ) |
Copy constructor
| virtual BALL::CharmmBend::~CharmmBend | ( | ) | [virtual] |
Destructor.
Member Function Documentation
| virtual bool BALL::CharmmBend::setup | ( | ) | throw (Exception::TooManyErrors) [virtual] |
Setup method.
Reimplemented from BALL::ForceFieldComponent.
| virtual double BALL::CharmmBend::updateEnergy | ( | ) | [virtual] |
Calculates and returns the component's energy.
Reimplemented from BALL::ForceFieldComponent.
| virtual void BALL::CharmmBend::updateForces | ( | ) | [virtual] |
Calculates and returns the component's forces.
Reimplemented from BALL::ForceFieldComponent.
Member Data Documentation
vector<QuadraticAngleBend::Data> BALL::CharmmBend::bend_ [private] |