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

Class calculating the energy and derivatives for a hydrogen bond based solely on the distance or on the angle, i.e. in 1 dimension, respectively. More...

#include <HydrogenBond.h>

Collaboration diagram for Scine::MolecularMechanics::HydrogenBond:
Collaboration graph

Public Member Functions

 HydrogenBond ()
 Default Constructor.
 
Utils::AutomaticDifferentiation::Second1D getInteractionDistanceVariable (double distance, double angle, double chargeDonor, double chargeAcceptor, double constantDonor, double constantAcceptor) const
 Calculate energy contribution from the distance with derivatives.
 
Utils::AutomaticDifferentiation::Second1D getInteractionAngleVariable (double distance, double angle, double chargeDonor, double chargeAcceptor, double constantDonor, double constantAcceptor) const
 Calculate energy contribution from the angle with derivatives.
 

Detailed Description

Class calculating the energy and derivatives for a hydrogen bond based solely on the distance or on the angle, i.e. in 1 dimension, respectively.

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