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

This class evaluates the total energy and its derivative from all hydrogen bonds. More...

#include <HydrogenBondEvaluator.h>

Collaboration diagram for Scine::MolecularMechanics::HydrogenBondEvaluator:
Collaboration graph

Public Member Functions

 HydrogenBondEvaluator (const Utils::AtomCollection &structure, const std::vector< double > &atomicCharges)
 Constructor from structure and partial atomic charges.
 
double evaluate (Utils::AtomicSecondDerivativeCollection &derivatives)
 This function calculates and returns the total hydrogen bond energy and updates the derivatives.
 
void setHydrogenBondTerms (std::vector< HydrogenBondTerm > &&hydrogenBondTerms)
 Sets a vector of instances of the HydrogenBondTerm class.
 

Friends

class Qmmm::InteractionTermEliminator
 

Detailed Description

This class evaluates the total energy and its derivative from all hydrogen bonds.

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