Classes
class	ParticleHandle

class	ParticleList

class	ParticleModifier
	Thin wrapper to read and write particle attributes in batches. More...

class	ParticleSlice

class	Polymer

struct	SetParticleParametersVisitor

Functions
void	initialize (Utils::Factory< ObjectHandle > *om)

static void	sanity_checks_rotation (VariantMap const &params)

static uint8_t	bitfield_from_flag (Utils::Vector3i const &flag)

static auto	quat2vector (Utils::Quaternion< double > const &q)

static auto	get_quaternion_safe (std::string const &name, Variant const &value)

static auto	get_gamma_safe (Variant const &value)

auto	error_msg (std::string const &name, std::string const &reason)

auto	get_real_particle (boost::mpi::communicator const &comm, int p_id, ::CellStructure &cell_structure)

void	particle_checks (int p_id, Utils::Vector3d const &pos)

void	local_add_exclusion (int pid1, int pid2, ::CellStructure &cell_structure)
	Locally add an exclusion to a particle.

void	local_remove_exclusion (int pid1, int pid2, ::CellStructure &cell_structure)
	Locally remove an exclusion to a particle.

void	particle_exclusion_sanity_checks (int pid1, int pid2, ::CellStructure &cell_structure, auto const &comm)

static void	auto_exclusions (boost::mpi::communicator const &comm, int const n_bonds_max)
	Use the bond topology to automatically add exclusions between particles that are up to `n_bonds_max` bonds apart in a chain.

static void	set_particles_bonds (std::vector< int > const &pids, std::vector< std::vector< int > > const &all_bonds_ids, std::vector< std::vector< std::vector< int > > > const &all_bonds_partner_ids, ::CellStructure &cell_structure, ::System::System &system)

static void	set_particles_exclusions (std::vector< int > const &pids, std::vector< std::vector< int > > const &exclusion_lists, boost::mpi::communicator const &comm, ::CellStructure &cell_structure, ::System::System &system)

static void	set_particles_positions (std::vector< int > const &pids, std::vector< Utils::Vector3d > const &positions)

static void	set_particles_types (std::vector< int > const &pids, std::vector< int > const &types, CellStructure &cell_structure, ::System::System &system)

static void	set_particles_charges (std::vector< int > const &pids, std::vector< double > const &charges, CellStructure &cell_structure, ::System::System &system)

template<typename T >
auto	get_particles_properties (std::vector< int > const &pids, std::function< T(Particle const &)> const &getter, Context *context, CellStructure const &cell_structure)

Variables
static auto const	contradicting_arguments_quat

Function Documentation

◆ auto_exclusions()

static void ScriptInterface::Particles::auto_exclusions	(	boost::mpi::communicator const &	comm,
		int const	n_bonds_max
	)

static

Use the bond topology to automatically add exclusions between particles that are up to n_bonds_max bonds apart in a chain.

Definition at line 58 of file ParticleList.cpp.

References add_exclusion(), Utils::Mpi::gather_buffer(), System::get_system(), and ScriptInterface::get_value().

Referenced by ScriptInterface::Particles::ParticleList::do_call_method().

◆ bitfield_from_flag()

static uint8_t ScriptInterface::Particles::bitfield_from_flag ( Utils::Vector3i const & flag )

static

Definition at line 101 of file ParticleHandle.cpp.

References ScriptInterface::get_value().

Referenced by ScriptInterface::Particles::ParticleHandle::ParticleHandle().

◆ error_msg()

auto ScriptInterface::Particles::error_msg	(	std::string const &	name,
		std::string const &	reason
	)

inline

Definition at line 47 of file ParticleHandle.hpp.

References ScriptInterface::get_value().

Referenced by get_quaternion_safe(), ScriptInterface::Particles::ParticleHandle::ParticleHandle(), and set_particles_types().

◆ get_gamma_safe()

static auto ScriptInterface::Particles::get_gamma_safe ( Variant const & value )

static

Definition at line 128 of file ParticleHandle.cpp.

References Utils::Vector< T, N >::broadcast(), and ScriptInterface::get_value().

Referenced by ScriptInterface::Particles::ParticleHandle::ParticleHandle().

◆ get_particles_properties()

template<typename T >

auto ScriptInterface::Particles::get_particles_properties	(	std::vector< int > const &	pids,
		std::function< T(Particle const &)> const &	getter,
		Context *	context,
		CellStructure const &	cell_structure
	)

inline

Definition at line 75 of file ParticleSlice.hpp.

References Utils::Mpi::gather_buffer(), ScriptInterface::Context::get_comm(), CellStructure::get_local_particle(), get_particles_properties(), ScriptInterface::get_value(), and ScriptInterface::Context::is_head_node().

Referenced by get_particles_properties().

◆ get_quaternion_safe()

static auto ScriptInterface::Particles::get_quaternion_safe	(	std::string const &	name,
		Variant const &	value
	)

static

Definition at line 118 of file ParticleHandle.cpp.

References error_msg(), and ScriptInterface::get_value().

Referenced by ScriptInterface::Particles::ParticleHandle::ParticleHandle().

◆ get_real_particle()

auto ScriptInterface::Particles::get_real_particle	(	boost::mpi::communicator const &	comm,
		int	p_id,
		::CellStructure &	cell_structure
	)

inline

Definition at line 53 of file ParticleHandle.hpp.

References CellStructure::get_local_particle(), and ScriptInterface::get_value().

Referenced by ScriptInterface::Particles::ParticleHandle::do_call_method(), and particle_exclusion_sanity_checks().

◆ initialize()

void ScriptInterface::Particles::initialize ( Utils::Factory< ObjectHandle > * om )

Definition at line 30 of file particle_data/initialize.cpp.

References ScriptInterface::get_value().

Referenced by ScriptInterface::initialize().

◆ local_add_exclusion()

void ScriptInterface::Particles::local_add_exclusion	(	int	pid1,
		int	pid2,
		::CellStructure &	cell_structure
	)

inline

Locally add an exclusion to a particle.

Parameters

pid1	the identity of the first exclusion partner
pid2	the identity of the second exclusion partner
cell_structure	the cell structure

Definition at line 90 of file ParticleHandle.hpp.

References add_exclusion(), CellStructure::get_local_particle(), and ScriptInterface::get_value().

Referenced by ScriptInterface::Particles::ParticleHandle::do_call_method(), and set_particles_exclusions().

◆ local_remove_exclusion()

void ScriptInterface::Particles::local_remove_exclusion	(	int	pid1,
		int	pid2,
		::CellStructure &	cell_structure
	)

inline

Locally remove an exclusion to a particle.

Parameters

pid1	the identity of the first exclusion partner
pid2	the identity of the second exclusion partner
cell_structure	the cell structure

Definition at line 106 of file ParticleHandle.hpp.

References delete_exclusion(), CellStructure::get_local_particle(), and ScriptInterface::get_value().

Referenced by ScriptInterface::Particles::ParticleHandle::do_call_method(), and set_particles_exclusions().

◆ particle_checks()

void ScriptInterface::Particles::particle_checks	(	int	p_id,
		Utils::Vector3d const &	pos
	)

inline

Definition at line 71 of file ParticleHandle.hpp.

References ScriptInterface::get_value().

Referenced by ScriptInterface::Particles::ParticleHandle::do_construct(), ScriptInterface::Particles::ParticleHandle::ParticleHandle(), and set_particles_positions().

◆ particle_exclusion_sanity_checks()

void ScriptInterface::Particles::particle_exclusion_sanity_checks	(	int	pid1,
		int	pid2,
		::CellStructure &	cell_structure,
		auto const &	comm
	)

inline

Definition at line 116 of file ParticleHandle.hpp.

References get_real_particle(), and ScriptInterface::get_value().

Referenced by ScriptInterface::Particles::ParticleHandle::do_call_method(), and set_particles_exclusions().

◆ quat2vector()

static auto ScriptInterface::Particles::quat2vector ( Utils::Quaternion< double > const & q )

static

Definition at line 114 of file ParticleHandle.cpp.

Referenced by ScriptInterface::Particles::ParticleHandle::do_call_method(), and ScriptInterface::Particles::ParticleHandle::ParticleHandle().

◆ sanity_checks_rotation()

static void ScriptInterface::Particles::sanity_checks_rotation ( VariantMap const & params )

static

Definition at line 84 of file ParticleHandle.cpp.

References contradicting_arguments_quat, ScriptInterface::get_value(), and params.

Referenced by ScriptInterface::Particles::ParticleHandle::do_call_method(), and ScriptInterface::Particles::ParticleHandle::do_construct().

◆ set_particles_bonds()

static void ScriptInterface::Particles::set_particles_bonds	(	std::vector< int > const &	pids,
		std::vector< std::vector< int > > const &	all_bonds_ids,
		std::vector< std::vector< std::vector< int > > > const &	all_bonds_partner_ids,
		::CellStructure &	cell_structure,
		::System::System &	system
	)

static

Definition at line 49 of file ParticleSlice.cpp.

References add_bond(), Particle::bonds(), CellStructure::get_local_particle(), and ScriptInterface::get_value().

Referenced by ScriptInterface::Particles::ParticleSlice::do_call_method().

◆ set_particles_charges()

static void ScriptInterface::Particles::set_particles_charges	(	std::vector< int > const &	pids,
		std::vector< double > const &	charges,
		CellStructure &	cell_structure,
		::System::System &	system
	)

static

Definition at line 136 of file ParticleSlice.cpp.

References CellStructure::get_local_particle(), ScriptInterface::get_value(), and Particle::q().

Referenced by ScriptInterface::Particles::ParticleSlice::do_call_method().

◆ set_particles_exclusions()

static void ScriptInterface::Particles::set_particles_exclusions	(	std::vector< int > const &	pids,
		std::vector< std::vector< int > > const &	exclusion_lists,
		boost::mpi::communicator const &	comm,
		::CellStructure &	cell_structure,
		::System::System &	system
	)

static

Definition at line 75 of file ParticleSlice.cpp.

References CellStructure::get_local_particle(), ScriptInterface::get_value(), local_add_exclusion(), local_remove_exclusion(), and particle_exclusion_sanity_checks().

Referenced by ScriptInterface::Particles::ParticleSlice::do_call_method().

◆ set_particles_positions()

static void ScriptInterface::Particles::set_particles_positions	(	std::vector< int > const &	pids,
		std::vector< Utils::Vector3d > const &	positions
	)

static

Definition at line 105 of file ParticleSlice.cpp.

References ScriptInterface::get_value(), particle_checks(), and set_particle_pos().

Referenced by ScriptInterface::Particles::ParticleSlice::do_call_method().

◆ set_particles_types()

static void ScriptInterface::Particles::set_particles_types	(	std::vector< int > const &	pids,
		std::vector< int > const &	types,
		CellStructure &	cell_structure,
		::System::System &	system
	)

static

Definition at line 115 of file ParticleSlice.cpp.

References error_msg(), CellStructure::get_local_particle(), ScriptInterface::get_value(), on_particle_type_change(), and Particle::type().

Referenced by ScriptInterface::Particles::ParticleSlice::do_call_method().

Variable Documentation

◆ contradicting_arguments_quat

auto const ScriptInterface::Particles::contradicting_arguments_quat

static

Initial value:

= std::vector<
    std::array<std::string, 3>>{{
    {{"dip", "dipm",
      "Setting 'dip' is sufficient as it defines the scalar dipole moment."}},
    {{"quat", "director",
      "Setting 'quat' is sufficient as it defines the director."}},
    {{"dip", "quat",
      "Setting 'dip' would overwrite 'quat'. Set 'quat' and 'dipm' instead."}},
    {{"dip", "director",
      "Setting 'dip' would overwrite 'director'. Set 'director' and "
      "'dipm' instead."}},
}}

Definition at line 71 of file ParticleHandle.cpp.

Referenced by sanity_checks_rotation().

Classes

Functions

Variables

Function Documentation

◆ auto_exclusions()

◆ bitfield_from_flag()

◆ error_msg()

◆ get_gamma_safe()

◆ get_particles_properties()

◆ get_quaternion_safe()

◆ get_real_particle()

◆ initialize()

◆ local_add_exclusion()

◆ local_remove_exclusion()

◆ particle_checks()

◆ particle_exclusion_sanity_checks()

◆ quat2vector()

◆ sanity_checks_rotation()

◆ set_particles_bonds()

◆ set_particles_charges()

◆ set_particles_exclusions()

◆ set_particles_positions()

◆ set_particles_types()

Variable Documentation

◆ contradicting_arguments_quat