Scine::Swoose  2.1.0
This is the SCINE module Swoose.
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Pages
Public Member Functions | List of all members
Scine::MolecularMechanics::Angle Class Reference

Class treating an angle interaction,based solely on the angle (in rad), i.e. in 1 dimension. More...

#include <Angle.h>

Collaboration diagram for Scine::MolecularMechanics::Angle:
Collaboration graph

Public Member Functions

 Angle (double equilibriumAngle, double forceConstant)
 Constructor from an equilibrium angle and a force constant.
 
 Angle ()
 Constructor without arguments sets both parameters to zero and records that no parameters are available for this angle, hence throwing an exception if getInteraction() is called. This will not throw any error if the corresponding angle term is disabled (e.g., in a QM/MM calculation).
 
bool hasParameters () const
 Returns whether parameters are available for this angle.
 
Utils::AutomaticDifferentiation::Second1D getInteraction (double angle) const
 Calculates the energy with derivatives of one angle term based on the angle.
 

Detailed Description

Class treating an angle interaction,based solely on the angle (in rad), i.e. in 1 dimension.

The documentation for this class was generated from the following files: