ReactionPathBuilder Class Reference

Detailed Description

Definition at line 364 of file ReactionPath.h.

Public Member Functions
int	init (std::ostream &logfile, Kinetics &s)
int	build (Kinetics &s, const string &element, std::ostream &output, ReactionPathDiagram &r, bool quiet=false)
int	findGroups (std::ostream &logfile, Kinetics &s)
	Analyze a reaction to determine which reactants lead to which products.

Protected Member Functions
void	findElements (Kinetics &kin)

Protected Attributes
size_t	m_nr
size_t	m_ns
size_t	m_nel
vector< double >	m_ropf
vector< double >	m_ropr
vector< double >	m_x
vector< vector< size_t > >	m_reac
vector< vector< size_t > >	m_prod
DenseMatrix	m_elatoms
vector< vector< int > >	m_groups
vector< Group >	m_sgroup
vector< string >	m_elementSymbols
map< size_t, map< size_t, map< size_t, Group > > >	m_transfer
	m_transfer[reaction][reactant number][product number] where "reactant number" means the number of the reactant in the reaction equation.
vector< bool >	m_determinate
Array2D	m_atoms
map< string, size_t >	m_enamemap

Member Function Documentation

init()

int init	(	std::ostream &	logfile,
		Kinetics &	s
	)

Definition at line 601 of file ReactionPath.cpp.

build()

int build	(	Kinetics &	s,
		const string &	element,
		std::ostream &	output,
		ReactionPathDiagram &	r,
		bool	quiet = false
	)

Definition at line 737 of file ReactionPath.cpp.

findGroups()

int findGroups	(	std::ostream &	logfile,
		Kinetics &	s
	)

Analyze a reaction to determine which reactants lead to which products.

Definition at line 452 of file ReactionPath.cpp.

findElements()

void findElements ( Kinetics &  kin )

protected

Definition at line 562 of file ReactionPath.cpp.

Member Data Documentation

m_nr

size_t m_nr

protected

Definition at line 381 of file ReactionPath.h.

m_ns

size_t m_ns

protected

Definition at line 382 of file ReactionPath.h.

m_nel

size_t m_nel

protected

Definition at line 383 of file ReactionPath.h.

m_ropf

vector<double> m_ropf

protected

Definition at line 384 of file ReactionPath.h.

m_ropr

vector<double> m_ropr

protected

Definition at line 385 of file ReactionPath.h.

m_x

vector<double> m_x

protected

Definition at line 386 of file ReactionPath.h.

m_reac

vector<vector<size_t> > m_reac

protected

Definition at line 387 of file ReactionPath.h.

m_prod

vector<vector<size_t> > m_prod

protected

Definition at line 388 of file ReactionPath.h.

m_elatoms

DenseMatrix m_elatoms

protected

Definition at line 389 of file ReactionPath.h.

m_groups

vector<vector<int> > m_groups

protected

Definition at line 390 of file ReactionPath.h.

m_sgroup

vector<Group> m_sgroup

protected

Definition at line 391 of file ReactionPath.h.

m_elementSymbols

vector<string> m_elementSymbols

protected

Definition at line 392 of file ReactionPath.h.

m_transfer

map<size_t, map<size_t, map<size_t, Group> > > m_transfer

protected

m_transfer[reaction][reactant number][product number] where "reactant number" means the number of the reactant in the reaction equation.

For example, for "A+B -> C+D", "B" is reactant number 1 and "C" is product number 0.

Definition at line 397 of file ReactionPath.h.

m_determinate

vector<bool> m_determinate

protected

Definition at line 399 of file ReactionPath.h.

m_atoms

Array2D m_atoms

protected

Definition at line 400 of file ReactionPath.h.

m_enamemap

map<string, size_t> m_enamemap

protected

Definition at line 401 of file ReactionPath.h.

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

• ReactionPath.h
• ReactionPath.cpp