Scine::Readuct  6.0.0
This is the SCINE module ReaDuct.
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Scine::Readuct::ElementaryStepOptimization::ReactionProfile Class Reference

#include <ReactionProfile.h>

Collaboration diagram for Scine::Readuct::ElementaryStepOptimization::ReactionProfile:
Collaboration graph

Public Member Functions

 ReactionProfile (Utils::BSplines::MolecularSpline spline={}, ProfileEnergies energies={})
 
void setProfileEnergies (ProfileEnergies energies)
 
bool hasEnergies () const
 
Utils::BSplines::MolecularSpline & getMolecularSpline ()
 
const
Utils::BSplines::MolecularSpline & 		getMolecularSpline () const
 
ProfileEnergies & getProfileEnergies ()
 
const ProfileEnergies & getProfileEnergies () const
 

Detailed Description

This class describes a reaction path with the corresponding energies, as a MolecularSpline and, optionally, the corresponding energies.

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