Calculate dihedral angles between particles in a polymer. More...

#include <BondDihedrals.hpp>

Inheritance diagram for Observables::BondDihedrals:

Collaboration diagram for Observables::BondDihedrals:

Public Member Functions
	BondDihedrals (std::vector< int > ids)

std::vector< double >	evaluate (boost::mpi::communicator const &comm, ParticleReferenceRange const &local_particles, const ParticleObservables::traits< Particle > &traits) const override

std::vector< std::size_t >	shape () const override

	PidObservable (std::vector< int > ids)

Public Member Functions inherited from Observables::PidObservable
	PidObservable (std::vector< int > ids)

std::vector< double >	operator() (boost::mpi::communicator const &comm) const final

std::vector< int > const &	ids () const

Public Member Functions inherited from Observables::Observable
	Observable ()=default

virtual	~Observable ()=default

std::size_t	n_values () const
	Size of the flat array returned by the observable.

Detailed Description

Calculate dihedral angles between particles in a polymer.

For \( n \) bonded particles, return the \( n-3 \) dihedral angles along the chain, in radians.

The sign of the dihedral angles follow the IUPAC nomenclature for the Newman projection, specifically section "Torsion Angle" pages 2220-2221 in [31].

Definition at line 46 of file BondDihedrals.hpp.

Constructor & Destructor Documentation

◆ BondDihedrals()

Observables::BondDihedrals::BondDihedrals ( std::vector< int > ids )

inlineexplicit

Definition at line 49 of file BondDihedrals.hpp.

References Observables::PidObservable::ids().

Member Function Documentation

◆ evaluate()

std::vector< double > Observables::BondDihedrals::evaluate	(	boost::mpi::communicator const &	comm,
		ParticleReferenceRange const &	local_particles,
		const ParticleObservables::traits< Particle > &	traits
	)		const