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

This class calculates the total energy with its derivatives for all dihedral terms of the force field. More...

#include <DihedralsEvaluator.h>

Collaboration diagram for Scine::MolecularMechanics::DihedralsEvaluator:
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Public Member Functions

 DihedralsEvaluator (const Utils::PositionCollection &positions)
 Constructor from positions.
 
double evaluate (Utils::AtomicSecondDerivativeCollection &derivatives)
 Evaluates the energy and updates the derivatives.
 
void setDihedralTerms (std::vector< DihedralTerm > &&dihedralTerms)
 Sets a vector of the instances of the DihedralTerm class.
 

Friends

class Qmmm::InteractionTermEliminator
 

Detailed Description

This class calculates the total energy with its derivatives for all dihedral terms of the force field.

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