PAPRECA::PredefinedReaction Class Reference

class associated with reaction events. This is a Predefined template for PAPRECA::BondBreak and PAPRECA::BondForm events. More...

#include <event_list.h>

Inheritance diagram for PAPRECA::PredefinedReaction:

Public Member Functions
	PredefinedReaction (const int &atom1_type_in, const int &atom2_type_in, const int &bond_type_in, const double &rate_in)
	PredefinedReaction (const int &atom1_type_in, const int &atom2_type_in, const int &bond_type_in, const double &rate_in, const std::vector< int > &catalyzing_types_in)
	~PredefinedReaction ()
const int &	getAtom1Type () const
const int &	getAtom2Type () const
const int &	getBondType () const
void	setLengthEquil (const double &length_equil_in)
const double &	getLengthEquil () const
void	setLimitLowSqr (const double &limit_low_sqr_in)
const double &	getLimitLowSqr () const
void	setLimitHighSqr (const double &limit_high_sqr_in)
const double &	getLimitHighSqr () const
void	setSqrLimits (const double &length_equil_in, const double &length_perc_in)
const double &	getRate () const
const std::vector< int > &	getCatalyzingTypes () const
const bool &	isForm () const

Protected Attributes
int	atom1_type = -1
int	atom2_type = -2
int	bond_type = -3
double	length_equil = 0.0
double	limit_low_sqr = 0.0
double	limit_high_sqr = 0.0
double	rate = 0.0
std::vector< int >	catalyzing_types
	these types of atoms have to be present in the neighborhood of atom1 or atom2. Otherwise, the reaction event is invalid. If the catalyzing_types vector is empty, the neighborhood of atom1 and atom2 is not scanned for catalyzing types. More...
bool	is_form = false
	this variable allows us to differentiate between the parent class PAPRECA::PredefinedReaction and the child class PAPRECA::PredefinedBondForm More...

Detailed Description

class associated with reaction events. This is a Predefined template for PAPRECA::BondBreak and PAPRECA::BondForm events.

Constructor & Destructor Documentation

PredefinedReaction() [1/2]

PAPRECA::PredefinedReaction::PredefinedReaction	(	const int &	atom1_type_in,
		const int &	atom2_type_in,
		const int &	bond_type_in,
		const double &	rate_in
	)

PredefinedReaction() [2/2]

PAPRECA::PredefinedReaction::PredefinedReaction	(	const int &	atom1_type_in,
		const int &	atom2_type_in,
		const int &	bond_type_in,
		const double &	rate_in,
		const std::vector< int > &	catalyzing_types_in
	)

~PredefinedReaction()

PAPRECA::PredefinedReaction::~PredefinedReaction

(

)

Member Function Documentation

getAtom1Type()

const int & PAPRECA::PredefinedReaction::getAtom1Type

(

)

const

getAtom2Type()

const int & PAPRECA::PredefinedReaction::getAtom2Type

(

)

const

getBondType()

const int & PAPRECA::PredefinedReaction::getBondType

(

)

const

getCatalyzingTypes()

const std::vector< int > & PAPRECA::PredefinedReaction::getCatalyzingTypes

(

)

const

getLengthEquil()

const double & PAPRECA::PredefinedReaction::getLengthEquil

(

)

const

getLimitHighSqr()

const double & PAPRECA::PredefinedReaction::getLimitHighSqr

(

)

const

getLimitLowSqr()

const double & PAPRECA::PredefinedReaction::getLimitLowSqr

(

)

const

getRate()

const double & PAPRECA::PredefinedReaction::getRate

(

)

const

isForm()

const bool & PAPRECA::PredefinedReaction::isForm

(

)

const

setLengthEquil()

void PAPRECA::PredefinedReaction::setLengthEquil

(

const double &

length_equil_in

)

setLimitHighSqr()

void PAPRECA::PredefinedReaction::setLimitHighSqr

(

const double &

limit_high_sqr_in

)

setLimitLowSqr()

void PAPRECA::PredefinedReaction::setLimitLowSqr

(

const double &

limit_low_sqr_in

)

setSqrLimits()

void PAPRECA::PredefinedReaction::setSqrLimits	(	const double &	length_equil_in,
		const double &	length_perc_in
	)

Member Data Documentation

atom1_type

int PAPRECA::PredefinedReaction::atom1_type = -1

protected

atom2_type

int PAPRECA::PredefinedReaction::atom2_type = -2

protected

bond_type

int PAPRECA::PredefinedReaction::bond_type = -3

protected

catalyzing_types

std::vector< int > PAPRECA::PredefinedReaction::catalyzing_types

protected

these types of atoms have to be present in the neighborhood of atom1 or atom2. Otherwise, the reaction event is invalid. If the catalyzing_types vector is empty, the neighborhood of atom1 and atom2 is not scanned for catalyzing types.

is_form

bool PAPRECA::PredefinedReaction::is_form = false

protected

this variable allows us to differentiate between the parent class PAPRECA::PredefinedReaction and the child class PAPRECA::PredefinedBondForm

length_equil

double PAPRECA::PredefinedReaction::length_equil = 0.0

protected

limit_high_sqr

double PAPRECA::PredefinedReaction::limit_high_sqr = 0.0

protected

limit_low_sqr

double PAPRECA::PredefinedReaction::limit_low_sqr = 0.0

protected

rate

double PAPRECA::PredefinedReaction::rate = 0.0

protected

---

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

• event_list.h
• event_list.cpp