BALL  1.4.1
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Properties Friends Defines
Public Member Functions | Protected Attributes
BALL::StretchComponent Class Reference

#include <BALL/MOLMEC/COMMON/stretchComponent.h>

Inheritance diagram for BALL::StretchComponent:
BALL::ForceFieldComponent BALL::AmberStretch BALL::CharmmStretch

List of all members.

Public Member Functions

 StretchComponent ()
 StretchComponent (ForceField &force_field)
virtual ~StretchComponent ()
Accessors
virtual double updateEnergy ()
virtual void updateForces ()

Protected Attributes

std::vector
< QuadraticBondStretch::Data
stretch_
QuadraticBondStretch stretch_parameters_

Detailed Description

A ForceField component implementing the harmonic potential used by Amber and CHARMM

Definition at line 30 of file stretchComponent.h.


Constructor & Destructor Documentation

Default Constructor

Detailed Constructor

Destructor.


Member Function Documentation

Returns the energy of the force field component. The current energy for this force field component is being calculated and returned in units of kJ/mol.

If the component isn't assigned to a ForceField object, zero is returned.

Reimplemented from BALL::ForceFieldComponent.

virtual void BALL::StretchComponent::updateForces ( ) [virtual]

Updates the atomic forces in the force field. The forces created by this ForceFieldComponent are calculated for each atom and updated in the corresponding array (forces) of the ForceField instance this component is assigned to.

Reimplemented from BALL::ForceFieldComponent.


Member Data Documentation

Definition at line 75 of file stretchComponent.h.

Definition at line 79 of file stretchComponent.h.

 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Properties Friends Defines