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

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

#include <Dihedral.h>

Collaboration diagram for Scine::MolecularMechanics::Dihedral:
Collaboration graph

Public Member Functions

 Dihedral (double halfBarrierHeight, int periodicity, double phaseShift)
 Constructor from the three dihedral potential parameters.
 
 Dihedral ()
 Constructor without arguments sets all three parameters to zero and records that no parameters are available for this dihedral, 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).
 
Utils::AutomaticDifferentiation::Second1D getInteraction (double angle) const
 Calculates the energy with its derivatives for a dihedral for a given angle.
 
bool hasParameters () const
 Returns whether parameters are available for this bond.
 
void setCosinePreFactor (double cosPreFactor)
 Setter for the cosine pre-factor (typically: -1 for SFAM, +1 for GAFF)
 

Detailed Description

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

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