PAPRECA::Reaction Class Reference

Child of PAPRECA:Event and parent of PAPRECA::BondBreak and PAPRECA::BondForm classes. More...

#include <event.h>

Inheritance diagram for PAPRECA::Reaction:

Collaboration diagram for PAPRECA::Reaction:

Public Member Functions
	Reaction (const double &rate_in, const LAMMPS_NS::tagint &atom1id_in, const LAMMPS_NS::tagint &atom2id_in, const int &bond_type_in)
	~Reaction ()
const LAMMPS_NS::tagint &	getAtom1ID () const
const LAMMPS_NS::tagint &	getAtom2ID () const
const int &	getBondType () const
void	initialize (const LAMMPS_NS::tagint &atom1id_in, const LAMMPS_NS::tagint &atom2id_in, const int &bond_type_in, const double &rate_in)
void	resetEvent ()
void	assignAtom1 (const LAMMPS_NS::tagint &atom1id_in)
void	assignAtom2 (const LAMMPS_NS::tagint &atom2id_in)
void	assignBondType (const int &bond_type_ind)
Public Member Functions inherited from PAPRECA::Event
	Event ()
	Event (const double &rate_in, const std::string &type_in)
virtual	~Event ()
void	assignRate (const double &rate_in)
void	assignType (const std::string &type_in)
const double &	getRate () const
void	setRate (const double &rate_in)
const std::string &	getType () const

Protected Attributes
LAMMPS_NS::tagint	atom1id = -1
LAMMPS_NS::tagint	atom2id = -2
int	bond_type = -3
Protected Attributes inherited from PAPRECA::Event
double	rate
std::string	type

Additional Inherited Members
Static Public Member Functions inherited from PAPRECA::Event
static void	fillRatesArr (double *event_rates, const std::vector< Event * > &events)
static void	fillRatesVec (std::vector< double > &event_rates, const std::vector< Event * > &events)
static std::vector< double >	getRatesVec (const std::vector< Event * > &events)
static double	getSumOfRates (const std::vector< Event * > &events)
static void	deleteAndClearLocalEvents (LAMMPS_NS::LAMMPS *lmp, std::vector< Event * > &events_local)

Detailed Description

Child of PAPRECA:Event and parent of PAPRECA::BondBreak and PAPRECA::BondForm classes.

Constructor & Destructor Documentation

Reaction()

PAPRECA::Reaction::Reaction	(	const double &	rate_in,
		const LAMMPS_NS::tagint &	atom1id_in,
		const LAMMPS_NS::tagint &	atom2id_in,
		const int &	bond_type_in
	)

~Reaction()

PAPRECA::Reaction::~Reaction

(

)

Member Function Documentation

assignAtom1()

void PAPRECA::Reaction::assignAtom1

(

const LAMMPS_NS::tagint &

atom1id_in

)

assignAtom2()

void PAPRECA::Reaction::assignAtom2

(

const LAMMPS_NS::tagint &

atom2id_in

)

assignBondType()

void PAPRECA::Reaction::assignBondType

(

const int &

bond_type_ind

)

getAtom1ID()

const LAMMPS_NS::tagint & PAPRECA::Reaction::getAtom1ID

(

)

const

getAtom2ID()

const LAMMPS_NS::tagint & PAPRECA::Reaction::getAtom2ID

(

)

const

getBondType()

const int & PAPRECA::Reaction::getBondType

(

)

const

initialize()

void PAPRECA::Reaction::initialize	(	const LAMMPS_NS::tagint &	atom1id_in,
		const LAMMPS_NS::tagint &	atom2id_in,
		const int &	bond_type_in,
		const double &	rate_in
	)

resetEvent()

void PAPRECA::Reaction::resetEvent

(

)

Member Data Documentation

atom1id

LAMMPS_NS::tagint PAPRECA::Reaction::atom1id = -1

protected

atom2id

LAMMPS_NS::tagint PAPRECA::Reaction::atom2id = -2

protected

bond_type

int PAPRECA::Reaction::bond_type = -3

protected

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

• event.h
• event.cpp