ParticleProperties Struct Reference

Properties of a particle which are not supposed to change during the integration, but have to be known for all ghosts. More...

#include <Particle.hpp>

Collaboration diagram for ParticleProperties:

Classes
struct	VirtualSitesRelativeParameters
	The following properties define, with respect to which real particle a virtual site is placed and at what distance. More...

Public Member Functions
template<class Archive >
void	serialize (Archive &ar, long int)

Public Attributes
int	identity = -1
	unique identifier for the particle.
int	mol_id = 0
	Molecule identifier.
int	type = 0
	particle type, used for non-bonded interactions.
int	propagation = PropagationMode::SYSTEM_DEFAULT
	which propagation schemes should be applied to the particle
uint8_t	rotation = static_cast<uint8_t>(0b000u)
	Bitfield for the particle axes of rotation.
uint8_t	ext_flag = static_cast<uint8_t>(0b000u)
	Flag for fixed particle coordinates.
double	mass = 1.0
	particle mass
Utils::Vector3d	rinertia = {1., 1., 1.}
	rotational inertia
double	q = 0.0
	charge.
Utils::Vector3d	mu_E = {0., 0., 0.}
	electrophoretic mobility times E-field: mu_0 * E
double	dipm = 0.
	dipole moment (absolute value)
Utils::Vector3d	dip_fld = {0., 0., 0.}
	total dipole field
struct ParticleProperties::VirtualSitesRelativeParameters	vs_relative
Utils::Vector3d	gamma = {-1., -1., -1.}
	Friction coefficient for translation.
Utils::Vector3d	gamma_rot = {-1., -1., -1.}
	Friction coefficient for rotation.
Utils::Vector3d	ext_force = {0., 0., 0.}
	External force.
Utils::Vector3d	ext_torque = {0., 0., 0.}
	External torque.
ParticleParametersSwimming	swim

Detailed Description

Properties of a particle which are not supposed to change during the integration, but have to be known for all ghosts.

Ghosts are particles which are needed in the interaction calculation, but are just copies of particles stored on different nodes.

Definition at line 70 of file Particle.hpp.

Member Function Documentation

serialize()

template<class Archive >

void ParticleProperties::serialize ( Archive &  ar, long int    )

inline

Definition at line 200 of file Particle.hpp.

References dip_fld, dipm, ext_flag, ext_force, ext_torque, gamma, gamma_rot, identity, mass, mol_id, mu_E, propagation, q, rinertia, rotation, swim, type, and vs_relative.

Member Data Documentation

dip_fld

Utils::Vector3d ParticleProperties::dip_fld = {0., 0., 0.}

total dipole field

Definition at line 142 of file Particle.hpp.

Referenced by Particle::dip_fld(), Particle::dip_fld(), and serialize().

dipm

double ParticleProperties::dipm = 0.

dipole moment (absolute value)

Definition at line 137 of file Particle.hpp.

Referenced by Particle::dipm(), Particle::dipm(), and serialize().

ext_flag

uint8_t ParticleProperties::ext_flag = static_cast<uint8_t>(0b000u)

Flag for fixed particle coordinates.

Values:

• 0: no fixed coordinates
• 1: fix translation along the x axis
• 2: fix translation along the y axis
• 4: fix translation along the z axis

Definition at line 103 of file Particle.hpp.

Referenced by Particle::fixed(), Particle::fixed(), Particle::has_fixed_coordinates(), Particle::is_fixed_along(), serialize(), and Particle::set_fixed_along().

ext_force

Utils::Vector3d ParticleProperties::ext_force = {0., 0., 0.}

External force.

Definition at line 189 of file Particle.hpp.

Referenced by Particle::ext_force(), Particle::ext_force(), and serialize().

ext_torque

Utils::Vector3d ParticleProperties::ext_torque = {0., 0., 0.}

External torque.

Definition at line 192 of file Particle.hpp.

Referenced by Particle::ext_torque(), Particle::ext_torque(), and serialize().

gamma

Utils::Vector3d ParticleProperties::gamma = {-1., -1., -1.}

Friction coefficient for translation.

Definition at line 175 of file Particle.hpp.

Referenced by Particle::gamma(), Particle::gamma(), and serialize().

gamma_rot

Utils::Vector3d ParticleProperties::gamma_rot = {-1., -1., -1.}

Friction coefficient for rotation.

Definition at line 182 of file Particle.hpp.

Referenced by Particle::gamma_rot(), Particle::gamma_rot(), and serialize().

identity

int ParticleProperties::identity = -1

unique identifier for the particle.

Definition at line 72 of file Particle.hpp.

Referenced by Particle::id(), Particle::id(), and serialize().

mass

double ParticleProperties::mass = 1.0

particle mass

Definition at line 111 of file Particle.hpp.

Referenced by Particle::mass(), Particle::mass(), and serialize().

mol_id

int ParticleProperties::mol_id = 0

Molecule identifier.

Definition at line 74 of file Particle.hpp.

Referenced by Particle::mol_id(), Particle::mol_id(), and serialize().

mu_E

Utils::Vector3d ParticleProperties::mu_E = {0., 0., 0.}

electrophoretic mobility times E-field: mu_0 * E

Definition at line 132 of file Particle.hpp.

Referenced by Particle::mu_E(), Particle::mu_E(), and serialize().

propagation

int ParticleProperties::propagation = PropagationMode::SYSTEM_DEFAULT

which propagation schemes should be applied to the particle

Definition at line 78 of file Particle.hpp.

Referenced by Particle::is_virtual(), Particle::propagation(), Particle::propagation(), and serialize().

q

double ParticleProperties::q = 0.0

charge.

Definition at line 125 of file Particle.hpp.

Referenced by Particle::q(), Particle::q(), and serialize().

rinertia

Utils::Vector3d ParticleProperties::rinertia = {1., 1., 1.}

rotational inertia

Definition at line 118 of file Particle.hpp.

Referenced by Particle::rinertia(), Particle::rinertia(), and serialize().

rotation

uint8_t ParticleProperties::rotation = static_cast<uint8_t>(0b000u)

Bitfield for the particle axes of rotation.

Values:

• 0: no rotation
• 1: allow rotation around the x axis
• 2: allow rotation around the y axis
• 4: allow rotation around the z axis By default, the particle cannot rotate.

Definition at line 89 of file Particle.hpp.

Referenced by Particle::can_rotate(), Particle::can_rotate_around(), Particle::rotation(), Particle::rotation(), serialize(), Particle::set_can_rotate_all_axes(), Particle::set_can_rotate_around(), and Particle::set_cannot_rotate_all_axes().

swim

ParticleParametersSwimming ParticleProperties::swim

Definition at line 197 of file Particle.hpp.

Referenced by serialize(), Particle::swimming(), and Particle::swimming().

type

int ParticleProperties::type = 0

particle type, used for non-bonded interactions.

Definition at line 76 of file Particle.hpp.

Referenced by serialize(), Particle::type(), and Particle::type().

vs_relative

struct ParticleProperties::VirtualSitesRelativeParameters ParticleProperties::vs_relative

Referenced by serialize(), Particle::vs_relative(), and Particle::vs_relative().

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

• Particle.hpp