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

This class calculates the total energy and its derivatives for all improper dihedral terms. More...

#include <ImproperDihedralsEvaluator.h>

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

 ImproperDihedralsEvaluator (const Utils::PositionCollection &positions)
 Constructor from positions.
 
double evaluate (Utils::AtomicSecondDerivativeCollection &derivatives)
 Evaluates the energy and updates the derivatives.
 
void setImproperDihedralTerms (std::vector< ImproperDihedralTerm > &&improperDihedralTerms)
 Sets a vector of instances of the ImproperDihedralTerm class.
 

Friends

class Qmmm::InteractionTermEliminator
 

Detailed Description

This class calculates the total energy and its derivatives for all improper dihedral terms.

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