Scine::Swoose  2.1.0
This is the SCINE module Swoose.
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Scine::MolecularMechanics::Bond Class Reference

Class treating a bonded interaction, based solely on the bond length. (i.e. in 1 dimension) More...

#include <Bond.h>

Collaboration diagram for Scine::MolecularMechanics::Bond:
Collaboration graph

Public Member Functions

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

Detailed Description

Class treating a bonded interaction, based solely on the bond length. (i.e. in 1 dimension)

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