Parameters of the isotropic NpT-integration scheme. More...

#include <npt.hpp>

Collaboration diagram for NptIsoParameters:

Public Member Functions
	NptIsoParameters ()=default

	NptIsoParameters (double ext_pressure, double piston, Utils::Vector< bool, 3 > const &rescale, bool cubic_box)

void	coulomb_dipole_sanity_checks (System::System const &system) const

Utils::Vector< bool, 3 >	get_direction () const

Public Attributes
double	piston = 0.
	mass of a virtual piston representing the shaken box

double	inv_piston = 0.
	inverse of piston

double	volume = 0.
	isotropic volume.

std::vector< double >	mass_list
	list of particle mass

std::size_t	particle_number = 0ul
	number of particles

double	p_ext = 0.
	desired pressure to which the algorithm strives to

double	p_epsilon = 0.
	conjugate momentum of volume

double	half_dt_inv_piston = 0.
	the coefficient of propagater of position for MTK equation

double	half_dt_inv_piston_and_Nf = 0.
	the coefficient of propagater of momentum for MTK equation

int	geometry = 0
	geometry information for the NpT integrator.

int	dimension = 0
	The number of dimensions in which NpT boxlength motion is coupled to particles.

bool	cubic_box = false
	Set this flag if you want all box dimensions to be identical.

int	non_const_dim = -1
	An index to one of the non-constant dimensions.

Static Public Attributes
static constexpr std::array< int, 3 >	nptgeom_dir = {1, 2, 4}

Detailed Description

Parameters of the isotropic NpT-integration scheme.

Definition at line 42 of file npt.hpp.

Constructor & Destructor Documentation

◆ NptIsoParameters() [1/2]

NptIsoParameters::NptIsoParameters ( )

default

◆ NptIsoParameters() [2/2]

NptIsoParameters::NptIsoParameters	(	double	ext_pressure,
		double	piston,
		Utils::Vector< bool, 3 > const &	rescale,
		bool	cubic_box
	)

Definition at line 65 of file npt.cpp.

References dimension, geometry, non_const_dim, nptgeom_dir, and piston.

Member Function Documentation

◆ coulomb_dipole_sanity_checks()

void NptIsoParameters::coulomb_dipole_sanity_checks ( System::System const & system ) const

Definition at line 49 of file npt.cpp.

◆ get_direction()

Utils::Vector< bool, 3 > NptIsoParameters::get_direction ( ) const

Definition at line 94 of file npt.cpp.

References geometry, and nptgeom_dir.

Referenced by ScriptInterface::Integrators::VelocityVerletIsoNPT::VelocityVerletIsoNPT().

Member Data Documentation

◆ cubic_box

bool NptIsoParameters::cubic_box = false

Set this flag if you want all box dimensions to be identical.

Needed for electrostatics and magnetostatics. If the value of dimension is less than 3, then box length motion in one or more directions will be decoupled from the particle motion

Definition at line 81 of file npt.hpp.

Referenced by ScriptInterface::Integrators::VelocityVerletIsoNPT::VelocityVerletIsoNPT().

◆ dimension

int NptIsoParameters::dimension = 0

The number of dimensions in which NpT boxlength motion is coupled to particles.

Definition at line 75 of file npt.hpp.

Referenced by NptIsoParameters(), velocity_verlet_npt_finalize_p_inst(), and velocity_verlet_npt_propagate_p_eps().

◆ geometry

int NptIsoParameters::geometry = 0

geometry information for the NpT integrator.

Holds the vector < dir, dir, dir > where a positive value for dir indicates that box movement is allowed in that direction. To check whether a given direction is turned on, use bitwise comparison with nptgeom_dir

Definition at line 72 of file npt.hpp.

Referenced by get_direction(), NptIsoParameters(), velocity_verlet_npt_finalize_p_inst(), velocity_verlet_npt_propagate_p_eps(), velocity_verlet_npt_propagate_pos_MTK(), velocity_verlet_npt_propagate_vel(), velocity_verlet_npt_propagate_vel_final(), and velocity_verlet_npt_propagate_vel_MTK().

◆ half_dt_inv_piston

double NptIsoParameters::half_dt_inv_piston = 0.

the coefficient of propagater of position for MTK equation

Definition at line 63 of file npt.hpp.

Referenced by velocity_verlet_npt_propagate_pos_MTK().

◆ half_dt_inv_piston_and_Nf

double NptIsoParameters::half_dt_inv_piston_and_Nf = 0.

the coefficient of propagater of momentum for MTK equation

Definition at line 65 of file npt.hpp.

Referenced by velocity_verlet_npt_propagate_vel_MTK().

◆ inv_piston

double NptIsoParameters::inv_piston = 0.

inverse of piston

Definition at line 49 of file npt.hpp.

◆ mass_list

std::vector<double> NptIsoParameters::mass_list

list of particle mass

Definition at line 55 of file npt.hpp.

◆ non_const_dim

int NptIsoParameters::non_const_dim = -1

An index to one of the non-constant dimensions.

Handy if you just want the variable box_l

Definition at line 85 of file npt.hpp.

Referenced by NptIsoParameters().

◆ nptgeom_dir

constexpr std::array<int, 3> NptIsoParameters::nptgeom_dir = {1, 2, 4}

staticconstexpr

Definition at line 88 of file npt.hpp.

Referenced by get_direction(), NptIsoParameters(), velocity_verlet_npt_finalize_p_inst(), velocity_verlet_npt_propagate_AVOVA_And(), velocity_verlet_npt_propagate_AVOVA_MTK(), velocity_verlet_npt_propagate_p_eps(), velocity_verlet_npt_propagate_pos_MTK(), velocity_verlet_npt_propagate_vel(), and velocity_verlet_npt_propagate_vel_final().

◆ p_epsilon

double NptIsoParameters::p_epsilon = 0.

conjugate momentum of volume

Definition at line 61 of file npt.hpp.

Referenced by velocity_verlet_npt_finalize_p_inst(), velocity_verlet_npt_propagate_p_eps(), velocity_verlet_npt_propagate_pos_MTK(), and velocity_verlet_npt_propagate_vel_MTK().

◆ p_ext

double NptIsoParameters::p_ext = 0.

desired pressure to which the algorithm strives to

Definition at line 59 of file npt.hpp.

Referenced by velocity_verlet_npt_finalize_p_inst(), velocity_verlet_npt_propagate_p_eps(), and ScriptInterface::Integrators::VelocityVerletIsoNPT::VelocityVerletIsoNPT().

◆ particle_number

std::size_t NptIsoParameters::particle_number = 0ul

number of particles

Definition at line 57 of file npt.hpp.

Referenced by velocity_verlet_npt_propagate_p_eps().

◆ piston

double NptIsoParameters::piston = 0.

mass of a virtual piston representing the shaken box

Definition at line 47 of file npt.hpp.

Referenced by NptIsoParameters(), and ScriptInterface::Integrators::VelocityVerletIsoNPT::VelocityVerletIsoNPT().

◆ volume

double NptIsoParameters::volume = 0.

isotropic volume.

Note that we use the term volume throughout, although for a 2d or 1d system we mean Area and Length respectively

Definition at line 53 of file npt.hpp.

Referenced by velocity_verlet_npt_finalize_p_inst(), and velocity_verlet_npt_propagate_p_eps().

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

Public Member Functions

Public Attributes

Static Public Attributes