class associated with deposition events. This is a Predefined template for PAPRECA::Deposition events. More...

#include <event_list.h>

Public Member Functions
	PredefinedDeposition (LAMMPS_NS::LAMMPS *lmp, const int &parent_type_in, const double &rate_in, const double &depo_offset_in, const double &insertion_vel_in, const std::string &adsorbate_name_in)

	PredefinedDeposition (LAMMPS_NS::LAMMPS *lmp, const int &parent_type_in, const double &rate_in, const double &depo_offset_in, const double &insertion_vel_in, const std::string &adsorbate_name_in, const double &sticking_coeff_in)

	~PredefinedDeposition ()

const int &	getParentType () const

const double &	getRate () const

const double &	getDepoOffset () const

const double &	getInsertionVel () const

const bool &	hasVariableStickingCoeff () const

const double &	getStickingCoeff () const

void	setStickingCoeff (const double &sticking_coeff_in)

void	incrementDepositionTries ()

const int &	getDepositionTries () const

void	resetDepositionTries ()

void	incrementDepositionSites ()

const int &	getDepositionSites () const

void	resetDepositionSites ()

void	resetDepositionTriesAndSites ()

const std::string &	getAdsorbateName () const

const int &	getAtomsNum () const

int *	getAtomTypes ()

double *	getCenter ()

double **	getCoords ()

Private Attributes
int	parent_type = -1
	type of candidate parent atom. More...

double	rate = 0.0

double	depo_offset = 0.0
	the molecule/particle is placed at a distance of depo_offset above the parent candidate atom. More...

double	insertion_vel = 0.0
	velocity of inserted molecule/particle. More...

bool	variable_sticking = true
	true or false for variable and fixed sticking coefficients, respectively. More...

int	deposition_tries = 0
	total sites (i.e., free + occupied) for that specific deposition event. More...

int	deposition_sites = 0
	available deposition sites for that specific deposition event. More...

double	sticking_coeff = -1.0
	sticking coefficient (i.e., free sites/ total sites). Does not change its value if variable_sticking=false. More...

std::string	adsorbate_name = "NONE"
	name of adsorbate. This has to be identical to the adsorbate name as initialized in the LAMMPS input file (e.g., if this command is used: "molecule mmmTCP ./TCP.xyz"), then your adsorbate name should be mmmTCP. More...

int	atoms_num = 0
	Number of molecule atoms in LAMMPS (and in the xyz molecule/particle input file). More...

int *	atom_types = NULL
	Template molecule types from lammps. This is an int[mol_natoms] array. More...

double *	center = NULL

double **	coords = NULL
	Template molecule xyz (coordinates) array from lammps. This is a pointer to double[mol_natoms][3]. More...

Detailed Description

class associated with deposition events. This is a Predefined template for PAPRECA::Deposition events.

Constructor & Destructor Documentation

◆ PredefinedDeposition() [1/2]

PAPRECA::PredefinedDeposition::PredefinedDeposition	(	LAMMPS_NS::LAMMPS *	lmp,
		const int &	parent_type_in,
		const double &	rate_in,
		const double &	depo_offset_in,
		const double &	insertion_vel_in,
		const std::string &	adsorbate_name_in
	)

◆ PredefinedDeposition() [2/2]

PAPRECA::PredefinedDeposition::PredefinedDeposition	(	LAMMPS_NS::LAMMPS *	lmp,
		const int &	parent_type_in,
		const double &	rate_in,
		const double &	depo_offset_in,
		const double &	insertion_vel_in,
		const std::string &	adsorbate_name_in,
		const double &	sticking_coeff_in
	)

◆ ~PredefinedDeposition()

PAPRECA::PredefinedDeposition::~PredefinedDeposition ( )

Member Function Documentation

◆ getAdsorbateName()

const std::string & PAPRECA::PredefinedDeposition::getAdsorbateName ( ) const

◆ getAtomsNum()

const int & PAPRECA::PredefinedDeposition::getAtomsNum ( ) const

◆ getAtomTypes()

int * PAPRECA::PredefinedDeposition::getAtomTypes ( )

◆ getCenter()

double * PAPRECA::PredefinedDeposition::getCenter ( )

◆ getCoords()

double ** PAPRECA::PredefinedDeposition::getCoords ( )

◆ getDepoOffset()

const double & PAPRECA::PredefinedDeposition::getDepoOffset ( ) const

◆ getDepositionSites()

const int & PAPRECA::PredefinedDeposition::getDepositionSites ( ) const

◆ getDepositionTries()

const int & PAPRECA::PredefinedDeposition::getDepositionTries ( ) const

◆ getInsertionVel()

const double & PAPRECA::PredefinedDeposition::getInsertionVel ( ) const

◆ getParentType()

const int & PAPRECA::PredefinedDeposition::getParentType ( ) const

◆ getRate()

const double & PAPRECA::PredefinedDeposition::getRate ( ) const

◆ getStickingCoeff()

const double & PAPRECA::PredefinedDeposition::getStickingCoeff ( ) const

◆ hasVariableStickingCoeff()

const bool & PAPRECA::PredefinedDeposition::hasVariableStickingCoeff ( ) const

◆ incrementDepositionSites()

void PAPRECA::PredefinedDeposition::incrementDepositionSites ( )

◆ incrementDepositionTries()

void PAPRECA::PredefinedDeposition::incrementDepositionTries ( )

◆ resetDepositionSites()

void PAPRECA::PredefinedDeposition::resetDepositionSites ( )

◆ resetDepositionTries()

void PAPRECA::PredefinedDeposition::resetDepositionTries ( )

◆ resetDepositionTriesAndSites()

void PAPRECA::PredefinedDeposition::resetDepositionTriesAndSites ( )

◆ setStickingCoeff()

void PAPRECA::PredefinedDeposition::setStickingCoeff ( const double & sticking_coeff_in )

Member Data Documentation

◆ adsorbate_name

std::string PAPRECA::PredefinedDeposition::adsorbate_name = "NONE"

private

name of adsorbate. This has to be identical to the adsorbate name as initialized in the LAMMPS input file (e.g., if this command is used: "molecule mmmTCP ./TCP.xyz"), then your adsorbate name should be mmmTCP.

◆ atom_types

int* PAPRECA::PredefinedDeposition::atom_types = NULL

private

Template molecule types from lammps. This is an int[mol_natoms] array.

◆ atoms_num

int PAPRECA::PredefinedDeposition::atoms_num = 0

private

Number of molecule atoms in LAMMPS (and in the xyz molecule/particle input file).

◆ center

double* PAPRECA::PredefinedDeposition::center = NULL

private

◆ coords

double** PAPRECA::PredefinedDeposition::coords = NULL

private

Template molecule xyz (coordinates) array from lammps. This is a pointer to double[mol_natoms][3].

◆ depo_offset

double PAPRECA::PredefinedDeposition::depo_offset = 0.0

private

the molecule/particle is placed at a distance of depo_offset above the parent candidate atom.

◆ deposition_sites

int PAPRECA::PredefinedDeposition::deposition_sites = 0

private

available deposition sites for that specific deposition event.

◆ deposition_tries

int PAPRECA::PredefinedDeposition::deposition_tries = 0

private

total sites (i.e., free + occupied) for that specific deposition event.

◆ insertion_vel

double PAPRECA::PredefinedDeposition::insertion_vel = 0.0

private

velocity of inserted molecule/particle.

◆ parent_type

int PAPRECA::PredefinedDeposition::parent_type = -1

private

type of candidate parent atom.

◆ rate

double PAPRECA::PredefinedDeposition::rate = 0.0

private

◆ sticking_coeff

double PAPRECA::PredefinedDeposition::sticking_coeff = -1.0

private

sticking coefficient (i.e., free sites/ total sites). Does not change its value if variable_sticking=false.

◆ variable_sticking

bool PAPRECA::PredefinedDeposition::variable_sticking = true

private

true or false for variable and fixed sticking coefficients, respectively.

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

Public Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

◆ PredefinedDeposition() [1/2]

◆ PredefinedDeposition() [2/2]

◆ ~PredefinedDeposition()

Member Function Documentation

◆ getAdsorbateName()

◆ getAtomsNum()

◆ getAtomTypes()

◆ getCenter()

◆ getCoords()

◆ getDepoOffset()

◆ getDepositionSites()

◆ getDepositionTries()

◆ getInsertionVel()

◆ getParentType()

◆ getRate()

◆ getStickingCoeff()

◆ hasVariableStickingCoeff()

◆ incrementDepositionSites()

◆ incrementDepositionTries()

◆ resetDepositionSites()

◆ resetDepositionTries()

◆ resetDepositionTriesAndSites()

◆ setStickingCoeff()

Member Data Documentation

◆ adsorbate_name

◆ atom_types

◆ atoms_num

◆ center

◆ coords

◆ depo_offset

◆ deposition_sites

◆ deposition_tries

◆ insertion_vel

◆ parent_type

◆ rate

◆ sticking_coeff

◆ variable_sticking