ESPResSo
Extensible Simulation Package for Research on Soft Matter Systems
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Calculate dihedral angles between particles in a polymer. More...
#include <BondDihedrals.hpp>
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. | |
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.
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inlineexplicit |
Definition at line 49 of file BondDihedrals.hpp.
References Observables::PidObservable::ids().
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inlineoverridevirtual |
Implements Observables::PidObservable.
Definition at line 55 of file BondDihedrals.hpp.
References System::System::box_geo, System::get_system(), Observables::PidObservable::ids(), Observables::Observable::n_values(), vector_product(), and Utils::vector_product().
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inlineexplicit |
Definition at line 64 of file core/observables/PidObservable.hpp.
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inlineoverridevirtual |
Implements Observables::Observable.
Definition at line 83 of file BondDihedrals.hpp.
References Observables::PidObservable::ids().