Scine::Swoose  2.1.0
This is the SCINE module Swoose.
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Pages
Public Member Functions | Friends | List of all members
Scine::MolecularMechanics::BondsEvaluator Class Reference

BondsEvaluator BondsEvaluator.h. More...

#include <BondsEvaluator.h>

Collaboration diagram for Scine::MolecularMechanics::BondsEvaluator:
Collaboration graph

Public Member Functions

 BondsEvaluator (const Utils::PositionCollection &positions)
 Constructor from positions.
 
double evaluate (Utils::AtomicSecondDerivativeCollection &derivatives)
 This function evaluates and returns the energy for all bonded interactions and updates the derivatives.
 
void setBondTerms (std::vector< BondedTerm > &&bondTerms)
 Sets a vector of instances of the BondedTerm class.
 

Friends

class Qmmm::InteractionTermEliminator
 

Detailed Description

BondsEvaluator BondsEvaluator.h.

This class evaluates the overall energy and derivatives of bonded interactions.

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