BALL::MMFF94OutOfPlaneBend Class Reference
[MMFF94 Force Field.]
#include <BALL/MOLMEC/MMFF94/MMFF94OutOfPlaneBend.h>
Inheritance diagram for BALL::MMFF94OutOfPlaneBend:
Classes | |
| struct | OutOfPlaneBend |
Public Member Functions | |
| MMFF94OutOfPlaneBend () | |
Default constructor. | |
| MMFF94OutOfPlaneBend (ForceField &force_field) | |
Constructor. | |
| MMFF94OutOfPlaneBend (const MMFF94OutOfPlaneBend &to_copy) | |
Copy constructor. | |
| virtual | ~MMFF94OutOfPlaneBend () |
Destructor. | |
| virtual bool | setup () throw (Exception::TooManyErrors) |
Setup method. | |
| virtual double | updateEnergy () |
Calculates and returns the component's energy. | |
| virtual void | updateForces () |
Calculates and returns the component's forces. | |
| const vector< OutOfPlaneBend > & | getOutOfPlaneBends () const |
| void | AddDV3_ (Vector3 &f3, const TVector3< double > d3) |
Private Attributes | |
| vector< OutOfPlaneBend > | bends_ |
| MMFF94PlaneParameters | parameters_ |
Detailed Description
MMFF94 Out of plane component
Constructor & Destructor Documentation
| BALL::MMFF94OutOfPlaneBend::MMFF94OutOfPlaneBend | ( | ) |
Default constructor.
| BALL::MMFF94OutOfPlaneBend::MMFF94OutOfPlaneBend | ( | ForceField & | force_field | ) |
Constructor.
| BALL::MMFF94OutOfPlaneBend::MMFF94OutOfPlaneBend | ( | const MMFF94OutOfPlaneBend & | to_copy | ) |
Copy constructor.
| virtual BALL::MMFF94OutOfPlaneBend::~MMFF94OutOfPlaneBend | ( | ) | [virtual] |
Destructor.
Member Function Documentation
| const vector<OutOfPlaneBend>& BALL::MMFF94OutOfPlaneBend::getOutOfPlaneBends | ( | ) | const [inline] |
| virtual bool BALL::MMFF94OutOfPlaneBend::setup | ( | ) | throw (Exception::TooManyErrors) [virtual] |
Setup method.
Reimplemented from BALL::ForceFieldComponent.
| virtual double BALL::MMFF94OutOfPlaneBend::updateEnergy | ( | ) | [virtual] |
Calculates and returns the component's energy.
Reimplemented from BALL::ForceFieldComponent.
| virtual void BALL::MMFF94OutOfPlaneBend::updateForces | ( | ) | [virtual] |
Calculates and returns the component's forces.
Reimplemented from BALL::ForceFieldComponent.
Member Data Documentation
vector<OutOfPlaneBend> BALL::MMFF94OutOfPlaneBend::bends_ [private] |