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