ESPResSo
Extensible Simulation Package for Research on Soft Matter Systems
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Observables::BondDihedrals Class Reference

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 [29].

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
inlineoverridevirtual

◆ PidObservable()

Observables::PidObservable::PidObservable ( std::vector< int >  ids)
inlineexplicit

Definition at line 64 of file core/observables/PidObservable.hpp.

◆ shape()

std::vector< std::size_t > Observables::BondDihedrals::shape ( ) const
inlineoverridevirtual

Implements Observables::Observable.

Definition at line 83 of file BondDihedrals.hpp.

References Observables::PidObservable::ids().


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